# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/2063

#=======================================================================

 
data_retbu 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C34 H47 Cl N3 Re' 
_chemical_formula_sum 
 'C34 H47 Cl N3 Re' 
_chemical_formula_weight          719.40 
 
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' 
 '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' 
 
_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                    10.6026(2) 
_cell_length_b                    10.6126(2) 
_cell_length_c                    15.93340(10) 
_cell_angle_alpha                 80.3510(10) 
_cell_angle_beta                  72.8540(10) 
_cell_angle_gamma                 81.98 
_cell_volume                      1681.19(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     200(2) 
_cell_measurement_reflns_used     7245  
_cell_measurement_theta_min       1.35 
_cell_measurement_theta_max       27.48 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             green 
_exptl_crystal_size_max           0.38 
_exptl_crystal_size_mid           0.17 
_exptl_crystal_size_min           0.06 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.421 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              728 
_exptl_absorpt_coefficient_mu     3.718 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.3323 
_exptl_absorpt_correction_T_max   0.8077 
_exptl_absorpt_process_details    '(Blessing, 1995)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       200(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_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             16481 
_diffrn_reflns_av_R_equivalents   0.0205 
_diffrn_reflns_av_sigmaI/netI     0.0291 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          1.35 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              7301 
_reflns_number_gt                 6755 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection      'Bruker SMART'
_computing_cell_refinement      'Bruker SMART'
_computing_data_reduction       'Bruker SHELXTL'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'XPMA (Zsolnai, 1994)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR 
and 
 goodness 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 threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          7301 
_refine_ls_number_parameters      352 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0253 
_refine_ls_R_factor_gt            0.0214 
_refine_ls_wR_factor_ref          0.0813 
_refine_ls_wR_factor_gt           0.0707 
_refine_ls_goodness_of_fit_ref    0.704 
_refine_ls_restrained_S_all       0.704 
_refine_ls_shift/su_max           0.019 
_refine_ls_shift/su_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_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 0.918293(9) 0.638887(9) 0.716218(7) 0.02584(6) Uani 1 1 d . . . 
Cl1 Cl 1.10591(9) 0.71208(9) 0.61483(6) 0.0459(2) Uani 1 1 d . . . 
N1 N 0.9030(3) 0.6962(3) 0.81552(19) 0.0333(6) Uani 1 1 d . . . 
C1A C 0.8751(3) 0.7345(3) 0.8987(2) 0.0331(6) Uani 1 1 d . . . 
C2A C 0.7447(4) 0.7705(3) 0.9457(2) 0.0378(7) Uani 1 1 d . . . 
C3A C 0.7234(4) 0.8095(4) 1.0279(3) 0.0525(9) Uani 1 1 d . . . 
H3AA H 0.6355 0.8327 1.0616 0.063 Uiso 1 1 calc R . . 
C4A C 0.8290(5) 0.8150(5) 1.0615(3) 0.0673(13) Uani 1 1 d . . . 
H4AA H 0.8125 0.8431 1.1177 0.081 Uiso 1 1 calc R . . 
C5A C 0.9557(5) 0.7809(6) 1.0152(4) 0.0742(15) Uani 1 1 d . . . 
H5AA H 1.0263 0.7860 1.0395 0.089 Uiso 1 1 calc R . . 
C6A C 0.9845(4) 0.7382(5) 0.9317(3) 0.0554(10) Uani 1 1 d . . . 
C7A C 0.6301(4) 0.7649(4) 0.9072(3) 0.0502(9) Uani 1 1 d . . . 
H7AA H 0.6685 0.7542 0.8432 0.060 Uiso 1 1 calc R . . 
C8A C 0.5565(5) 0.6490(5) 0.9531(5) 0.0809(18) Uani 1 1 d . . . 
H8AA H 0.6188 0.5714 0.9487 0.121 Uiso 1 1 calc R . . 
H8AB H 0.4879 0.6419 0.9247 0.121 Uiso 1 1 calc R . . 
H8AC H 0.5150 0.6586 1.0157 0.121 Uiso 1 1 calc R . . 
C9A C 0.5362(5) 0.8877(5) 0.9127(4) 0.0621(12) Uani 1 1 d . . . 
H9AA H 0.5858 0.9612 0.8818 0.093 Uiso 1 1 calc R . . 
H9AB H 0.4956 0.8994 0.9750 0.093 Uiso 1 1 calc R . . 
H9AC H 0.4666 0.8815 0.8849 0.093 Uiso 1 1 calc R . . 
C10A C 1.1246(5) 0.6962(7) 0.8809(4) 0.0848(19) Uani 1 1 d . . . 
H10A H 1.1196 0.6745 0.8233 0.102 Uiso 1 1 calc R . . 
C11A C 1.1817(8) 0.5809(8) 0.9247(8) 0.174(6) Uani 1 1 d . . . 
H11A H 1.1229 0.5125 0.9370 0.261 Uiso 1 1 calc R . . 
H11B H 1.1923 0.5988 0.9805 0.261 Uiso 1 1 calc R . . 
H11C H 1.2685 0.5535 0.8861 0.261 Uiso 1 1 calc R . . 
C12A C 1.2123(9) 0.8048(10) 0.8583(8) 0.161(5) Uani 1 1 d . . . 
H12A H 1.3024 0.7746 0.8261 0.242 Uiso 1 1 calc R . . 
H12B H 1.2141 0.8342 0.9130 0.242 Uiso 1 1 calc R . . 
H12C H 1.1771 0.8760 0.8212 0.242 Uiso 1 1 calc R . . 
N2 N 0.7839(3) 0.6991(2) 0.67377(17) 0.0304(5) Uani 1 1 d . . . 
C1B C 0.6656(3) 0.7424(3) 0.65338(19) 0.0266(6) Uani 1 1 d . . . 
C2B C 0.5891(3) 0.6534(3) 0.6387(2) 0.0342(7) Uani 1 1 d . . . 
C3B C 0.4761(4) 0.7022(4) 0.6122(3) 0.0482(9) Uani 1 1 d . . . 
H3BA H 0.4233 0.6446 0.6014 0.058 Uiso 1 1 calc R . . 
C4B C 0.4392(4) 0.8321(4) 0.6012(3) 0.0534(10) Uani 1 1 d . . . 
H4BA H 0.3615 0.8632 0.5832 0.064 Uiso 1 1 calc R . . 
C5B C 0.5150(4) 0.9176(3) 0.6165(3) 0.0439(8) Uani 1 1 d . . . 
H5BA H 0.4889 1.0071 0.6078 0.053 Uiso 1 1 calc R . . 
C6B C 0.6276(3) 0.8756(3) 0.6441(2) 0.0322(7) Uani 1 1 d . . . 
C7B C 0.6256(4) 0.5106(3) 0.6547(3) 0.0416(8) Uani 1 1 d . . . 
H7BA H 0.7169 0.4975 0.6624 0.050 Uiso 1 1 calc R . . 
C8B C 0.6288(6) 0.4438(4) 0.5759(3) 0.0638(14) Uani 1 1 d . . . 
H8BA H 0.6889 0.4845 0.5220 0.096 Uiso 1 1 calc R . . 
H8BB H 0.5394 0.4513 0.5685 0.096 Uiso 1 1 calc R . . 
H8BC H 0.6602 0.3529 0.5869 0.096 Uiso 1 1 calc R . . 
C9B C 0.5336(6) 0.4494(4) 0.7388(3) 0.0638(12) Uani 1 1 d . . . 
H9BA H 0.5333 0.4926 0.7886 0.096 Uiso 1 1 calc R . . 
H9BB H 0.5641 0.3583 0.7500 0.096 Uiso 1 1 calc R . . 
H9BC H 0.4436 0.4576 0.7323 0.096 Uiso 1 1 calc R . . 
C10B C 0.7096(4) 0.9694(3) 0.6625(3) 0.0411(8) Uani 1 1 d . . . 
H10B H 0.7454 0.9257 0.7126 0.049 Uiso 1 1 calc R . . 
C11B C 0.6279(6) 1.0939(4) 0.6921(4) 0.0680(14) Uani 1 1 d . . . 
H11D H 0.5521 1.0727 0.7430 0.102 Uiso 1 1 calc R . . 
H11E H 0.5958 1.1424 0.6432 0.102 Uiso 1 1 calc R . . 
H11F H 0.6836 1.1460 0.7089 0.102 Uiso 1 1 calc R . . 
C12B C 0.8284(5) 0.9980(5) 0.5828(3) 0.0613(12) Uani 1 1 d . . . 
H12D H 0.8781 0.9172 0.5652 0.092 Uiso 1 1 calc R . . 
H12E H 0.8861 1.0491 0.5987 0.092 Uiso 1 1 calc R . . 
H12F H 0.7974 1.0462 0.5334 0.092 Uiso 1 1 calc R . . 
N3 N 0.9385(3) 0.4702(3) 0.73015(18) 0.0336(6) Uani 1 1 d . . . 
C1 C 0.9166(3) 0.3437(3) 0.7641(2) 0.0277(6) Uani 1 1 d . . . 
C2 C 0.8055(3) 0.3218(3) 0.8363(2) 0.0384(7) Uani 1 1 d . . . 
H2A H 0.7483 0.3927 0.8592 0.046 Uiso 1 1 calc R . . 
C3 C 0.7775(4) 0.1991(4) 0.8748(3) 0.0468(9) Uani 1 1 d . . . 
H3B H 0.7014 0.1854 0.9237 0.056 Uiso 1 1 calc R . . 
C4 C 0.8608(4) 0.0964(4) 0.8417(3) 0.0487(9) Uani 1 1 d . . . 
H4A H 0.8433 0.0113 0.8684 0.058 Uiso 1 1 calc R . . 
C5 C 0.9691(4) 0.1168(3) 0.7701(3) 0.0407(8) Uani 1 1 d . . . 
H5A H 1.0243 0.0443 0.7480 0.049 Uiso 1 1 calc R . . 
C6 C 1.0022(3) 0.2393(3) 0.7279(2) 0.0297(6) Uani 1 1 d . . . 
C7 C 1.1219(3) 0.2588(3) 0.6466(2) 0.0389(7) Uani 1 1 d . . . 
C8 C 1.0760(4) 0.3273(4) 0.5667(2) 0.0484(9) Uani 1 1 d . . . 
H8A H 1.0280 0.4106 0.5803 0.073 Uiso 1 1 calc R . . 
H8B H 1.0172 0.2746 0.5534 0.073 Uiso 1 1 calc R . . 
H8C H 1.1533 0.3405 0.5153 0.073 Uiso 1 1 calc R . . 
C9 C 1.1974(5) 0.1290(4) 0.6210(3) 0.0605(12) Uani 1 1 d . . . 
H9A H 1.1375 0.0774 0.6078 0.091 Uiso 1 1 calc R . . 
H9B H 1.2298 0.0828 0.6703 0.091 Uiso 1 1 calc R . . 
H9C H 1.2727 0.1446 0.5685 0.091 Uiso 1 1 calc R . . 
C10 C 1.2211(4) 0.3355(4) 0.6663(3) 0.0469(8) Uani 1 1 d . . . 
H10C H 1.1770 0.4190 0.6824 0.070 Uiso 1 1 calc R . . 
H10D H 1.2965 0.3484 0.6135 0.070 Uiso 1 1 calc R . . 
H10E H 1.2529 0.2876 0.7155 0.070 Uiso 1 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 
Re1 0.02370(8) 0.02291(8) 0.03075(8) -0.00331(5) -0.00792(5) -0.00124(5) 
Cl1 0.0334(4) 0.0508(5) 0.0471(5) 0.0010(4) -0.0022(4) -0.0121(4) 
N1 0.0244(12) 0.0395(14) 0.0381(14) -0.0085(11) -0.0102(11) -0.0026(10) 
C1A 0.0346(16) 0.0318(15) 0.0344(15) -0.0085(12) -0.0105(13) -0.0007(12) 
C2A 0.0378(18) 0.0373(17) 0.0376(17) -0.0054(13) -0.0094(14) -0.0027(14) 
C3A 0.052(2) 0.059(2) 0.046(2) -0.0158(18) -0.0100(18) 0.0032(19) 
C4A 0.081(3) 0.086(3) 0.045(2) -0.025(2) -0.027(2) 0.000(3) 
C5A 0.062(3) 0.113(4) 0.067(3) -0.041(3) -0.037(3) 0.001(3) 
C6A 0.048(2) 0.075(3) 0.053(2) -0.025(2) -0.0248(19) 0.003(2) 
C7A 0.0295(17) 0.067(3) 0.056(2) -0.026(2) -0.0069(16) -0.0001(17) 
C8A 0.058(3) 0.049(3) 0.146(6) -0.037(3) -0.033(3) -0.001(2) 
C9A 0.043(2) 0.062(3) 0.074(3) 0.000(2) -0.010(2) -0.003(2) 
C10A 0.040(2) 0.146(6) 0.085(4) -0.054(4) -0.028(3) 0.006(3) 
C11A 0.080(5) 0.095(6) 0.258(13) 0.014(7) 0.048(6) 0.039(4) 
C12A 0.078(5) 0.143(9) 0.190(11) 0.045(8) 0.031(6) 0.004(5) 
N2 0.0306(13) 0.0250(12) 0.0340(13) 0.0023(10) -0.0087(10) -0.0054(10) 
C1B 0.0254(14) 0.0253(14) 0.0299(14) -0.0034(11) -0.0098(11) -0.0009(11) 
C2B 0.0310(16) 0.0279(15) 0.0463(18) -0.0067(13) -0.0135(14) -0.0029(12) 
C3B 0.0372(19) 0.0414(19) 0.074(3) -0.0143(18) -0.0246(19) -0.0034(15) 
C4B 0.039(2) 0.050(2) 0.077(3) -0.004(2) -0.032(2) 0.0051(16) 
C5B 0.0398(19) 0.0312(16) 0.059(2) -0.0048(15) -0.0171(17) 0.0089(14) 
C6B 0.0327(16) 0.0266(15) 0.0349(16) -0.0034(12) -0.0076(13) 0.0006(12) 
C7B 0.0384(18) 0.0278(16) 0.063(2) -0.0083(15) -0.0190(17) -0.0063(13) 
C8B 0.095(4) 0.037(2) 0.054(3) -0.0109(18) -0.006(2) -0.012(2) 
C9B 0.090(4) 0.045(2) 0.047(2) -0.0039(18) -0.009(2) -0.001(2) 
C10B 0.055(2) 0.0250(15) 0.0477(19) -0.0031(13) -0.0217(17) -0.0042(14) 
C11B 0.108(4) 0.0276(19) 0.080(3) -0.0115(19) -0.049(3) 0.010(2) 
C12B 0.076(3) 0.053(2) 0.061(3) 0.008(2) -0.024(2) -0.034(2) 
N3 0.0300(13) 0.0280(13) 0.0369(14) -0.0028(11) -0.0036(11) 0.0030(10) 
C1 0.0284(14) 0.0250(13) 0.0307(14) -0.0041(11) -0.0107(12) -0.0002(11) 
C2 0.0326(16) 0.0400(17) 0.0390(17) -0.0055(14) -0.0049(14) -0.0017(13) 
C3 0.042(2) 0.050(2) 0.0442(19) 0.0043(16) -0.0071(16) -0.0128(16) 
C4 0.054(2) 0.0354(18) 0.059(2) 0.0072(16) -0.0210(19) -0.0172(16) 
C5 0.046(2) 0.0244(15) 0.053(2) -0.0058(14) -0.0175(16) 0.0000(13) 
C6 0.0314(15) 0.0250(14) 0.0342(15) -0.0060(11) -0.0124(12) 0.0015(11) 
C7 0.0326(16) 0.0412(18) 0.0373(17) -0.0061(14) -0.0054(13) 0.0066(13) 
C8 0.048(2) 0.056(2) 0.0353(18) -0.0093(16) -0.0070(16) 0.0078(17) 
C9 0.050(2) 0.051(2) 0.069(3) -0.020(2) -0.002(2) 0.0184(19) 
C10 0.0289(17) 0.053(2) 0.054(2) -0.0022(17) -0.0088(15) -0.0012(15) 
 
_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 N1 1.744(3) . ? 
Re1 N2 1.751(3) . ? 
Re1 N3 1.757(3) . ? 
Re1 Cl1 2.2990(8) . ? 
N1 C1A 1.387(4) . ? 
C1A C2A 1.399(5) . ? 
C1A C6A 1.416(5) . ? 
C2A C3A 1.385(5) . ? 
C2A C7A 1.525(5) . ? 
C3A C4A 1.388(7) . ? 
C4A C5A 1.360(7) . ? 
C5A C6A 1.411(6) . ? 
C6A C10A 1.513(7) . ? 
C7A C8A 1.512(7) . ? 
C7A C9A 1.525(6) . ? 
C10A C11A 1.451(10) . ? 
C10A C12A 1.512(12) . ? 
N2 C1B 1.385(4) . ? 
C1B C6B 1.410(4) . ? 
C1B C2B 1.416(4) . ? 
C2B C3B 1.391(5) . ? 
C2B C7B 1.508(4) . ? 
C3B C4B 1.376(5) . ? 
C4B C5B 1.386(6) . ? 
C5B C6B 1.383(5) . ? 
C6B C10B 1.524(5) . ? 
C7B C9B 1.511(6) . ? 
C7B C8B 1.532(6) . ? 
C10B C12B 1.525(6) . ? 
C10B C11B 1.539(5) . ? 
N3 C1 1.384(4) . ? 
C1 C2 1.398(4) . ? 
C1 C6 1.417(4) . ? 
C2 C3 1.375(5) . ? 
C3 C4 1.377(6) . ? 
C4 C5 1.371(6) . ? 
C5 C6 1.400(4) . ? 
C6 C7 1.532(5) . ? 
C7 C8 1.530(5) . ? 
C7 C10 1.545(5) . ? 
C7 C9 1.547(5) . ? 
 
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 Re1 N2 111.46(13) . . ? 
N1 Re1 N3 110.56(13) . . ? 
N2 Re1 N3 111.62(12) . . ? 
N1 Re1 Cl1 107.54(9) . . ? 
N2 Re1 Cl1 107.37(8) . . ? 
N3 Re1 Cl1 108.10(9) . . ? 
C1A N1 Re1 172.4(2) . . ? 
N1 C1A C2A 120.8(3) . . ? 
N1 C1A C6A 116.8(3) . . ? 
C2A C1A C6A 122.3(3) . . ? 
C3A C2A C1A 118.1(3) . . ? 
C3A C2A C7A 121.6(3) . . ? 
C1A C2A C7A 120.4(3) . . ? 
C4A C3A C2A 120.7(4) . . ? 
C5A C4A C3A 120.9(4) . . ? 
C4A C5A C6A 121.4(4) . . ? 
C5A C6A C1A 116.5(4) . . ? 
C5A C6A C10A 121.8(4) . . ? 
C1A C6A C10A 121.7(4) . . ? 
C8A C7A C2A 109.9(4) . . ? 
C8A C7A C9A 111.0(4) . . ? 
C2A C7A C9A 112.2(4) . . ? 
C11A C10A C6A 113.2(6) . . ? 
C11A C10A C12A 112.1(7) . . ? 
C6A C10A C12A 111.3(6) . . ? 
C1B N2 Re1 171.2(2) . . ? 
N2 C1B C6B 118.6(3) . . ? 
N2 C1B C2B 119.6(3) . . ? 
C6B C1B C2B 121.7(3) . . ? 
C3B C2B C1B 117.6(3) . . ? 
C3B C2B C7B 121.1(3) . . ? 
C1B C2B C7B 121.3(3) . . ? 
C4B C3B C2B 121.3(3) . . ? 
C3B C4B C5B 120.2(3) . . ? 
C6B C5B C4B 121.5(3) . . ? 
C5B C6B C1B 117.6(3) . . ? 
C5B C6B C10B 121.5(3) . . ? 
C1B C6B C10B 120.8(3) . . ? 
C2B C7B C9B 111.4(3) . . ? 
C2B C7B C8B 112.1(3) . . ? 
C9B C7B C8B 110.5(3) . . ? 
C12B C10B C6B 110.7(3) . . ? 
C12B C10B C11B 111.2(4) . . ? 
C6B C10B C11B 113.4(3) . . ? 
C1 N3 Re1 160.8(2) . . ? 
N3 C1 C2 117.4(3) . . ? 
N3 C1 C6 122.1(3) . . ? 
C2 C1 C6 120.5(3) . . ? 
C3 C2 C1 121.1(3) . . ? 
C4 C3 C2 119.3(4) . . ? 
C5 C4 C3 120.0(3) . . ? 
C4 C5 C6 123.2(3) . . ? 
C5 C6 C1 115.8(3) . . ? 
C5 C6 C7 121.9(3) . . ? 
C1 C6 C7 122.2(3) . . ? 
C8 C7 C6 110.1(3) . . ? 
C8 C7 C10 110.9(3) . . ? 
C6 C7 C10 110.3(3) . . ? 
C8 C7 C9 107.1(3) . . ? 
C6 C7 C9 111.4(3) . . ? 
C10 C7 C9 107.0(3) . . ? 
 
_diffrn_measured_fraction_theta_max    0.949 
_diffrn_reflns_theta_full               0.50 
_diffrn_measured_fraction_theta_full   0.000 
_refine_diff_density_max    0.628 
_refine_diff_density_min   -1.051 
_refine_diff_density_rms    0.082 
#===END

 
data_methyl 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C33 H46 N3 Re' 
_chemical_formula_sum 
 'C33 H46 N3 Re' 
_chemical_formula_weight          670.93 
 
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' 
 'Re'  'Re'  -1.0185   7.2310 
 '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                    9.3838(3) 
_cell_length_b                    39.3038(11) 
_cell_length_c                    9.1197(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  107.7890(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      3202.70(15) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     203(2) 
_cell_measurement_reflns_used     6764
_cell_measurement_theta_min       1.04 
_cell_measurement_theta_max       27.52 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             green 
_exptl_crystal_size_max           0.53 
_exptl_crystal_size_mid           0.40 
_exptl_crystal_size_min           0.26 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.391 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1360 
_exptl_absorpt_coefficient_mu     3.818 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.2368 
_exptl_absorpt_correction_T_max   0.4368 
_exptl_absorpt_process_details    '(Blessing, 1995)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       203(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_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             19520 
_diffrn_reflns_av_R_equivalents   0.0279 
_diffrn_reflns_av_sigmaI/netI     0.0314 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -51 
_diffrn_reflns_limit_k_max        49 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          1.04 
_diffrn_reflns_theta_max          27.52 
_reflns_number_total              7073 
_reflns_number_gt                 6764 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection      'Bruker SMART'
_computing_cell_refinement      'Bruker SMART'
_computing_data_reduction       'Bruker SHELXTL'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'XPMA (Zsolnai, 1994)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR 
and 
 goodness 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 threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+8.7313P] 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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          7073 
_refine_ls_number_parameters      334 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0393 
_refine_ls_R_factor_gt            0.0361 
_refine_ls_wR_factor_ref          0.0834 
_refine_ls_wR_factor_gt           0.0812 
_refine_ls_goodness_of_fit_ref    1.242 
_refine_ls_restrained_S_all       1.242 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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 0.019835(17) 0.133866(4) 0.747485(17) 0.02248(6) Uani 1 1 d . . . 
C C 0.1905(6) 0.15381(14) 0.6657(6) 0.0408(11) Uani 1 1 d . . . 
H0A H 0.2759 0.1601 0.7524 0.061 Uiso 1 1 calc R . . 
H0B H 0.1534 0.1738 0.6031 0.061 Uiso 1 1 calc R . . 
H0C H 0.2205 0.1368 0.6041 0.061 Uiso 1 1 calc R . . 
N1 N 0.1039(4) 0.09822(11) 0.8575(4) 0.0296(8) Uani 1 1 d . . . 
N2 N -0.0154(4) 0.16813(9) 0.8552(4) 0.0253(7) Uani 1 1 d . . . 
N3 N -0.1230(4) 0.12453(11) 0.5771(4) 0.0292(8) Uani 1 1 d . . . 
C11 C 0.1421(5) 0.06824(11) 0.9366(5) 0.0261(8) Uani 1 1 d . . . 
C12 C 0.2208(5) 0.04340(12) 0.8791(5) 0.0334(10) Uani 1 1 d . . . 
C13 C 0.2633(7) 0.01371(14) 0.9631(7) 0.0482(13) Uani 1 1 d . . . 
H13A H 0.3185 -0.0028 0.9290 0.058 Uiso 1 1 calc R . . 
C14 C 0.2259(8) 0.00791(16) 1.0958(7) 0.0585(16) Uani 1 1 d . . . 
H14A H 0.2546 -0.0126 1.1502 0.070 Uiso 1 1 calc R . . 
C15 C 0.1472(7) 0.03177(16) 1.1492(6) 0.0499(14) Uani 1 1 d . . . 
H15A H 0.1207 0.0272 1.2386 0.060 Uiso 1 1 calc R . . 
C16 C 0.1058(6) 0.06268(13) 1.0734(5) 0.0354(10) Uani 1 1 d . . . 
C17 C 0.2639(7) 0.05030(14) 0.7348(6) 0.0450(13) Uani 1 1 d . . . 
H17A H 0.1867 0.0655 0.6686 0.054 Uiso 1 1 calc R . . 
C18 C 0.4132(9) 0.0694(3) 0.7765(10) 0.085(3) Uani 1 1 d . . . 
H18A H 0.4388 0.0743 0.6834 0.127 Uiso 1 1 calc R . . 
H18B H 0.4909 0.0554 0.8444 0.127 Uiso 1 1 calc R . . 
H18C H 0.4044 0.0905 0.8280 0.127 Uiso 1 1 calc R . . 
C19 C 0.2701(13) 0.0187(2) 0.6413(9) 0.096(3) Uani 1 1 d . . . 
H19A H 0.3004 0.0250 0.5524 0.144 Uiso 1 1 calc R . . 
H19B H 0.1720 0.0082 0.6074 0.144 Uiso 1 1 calc R . . 
H19C H 0.3419 0.0028 0.7046 0.144 Uiso 1 1 calc R . . 
C110 C 0.0218(7) 0.08938(15) 1.1349(6) 0.0459(13) Uani 1 1 d . . . 
H11A H 0.0276 0.1110 1.0812 0.055 Uiso 1 1 calc R . . 
C111 C 0.0906(9) 0.0958(3) 1.3065(9) 0.097(3) Uani 1 1 d . . . 
H11B H 0.1955 0.1015 1.3281 0.146 Uiso 1 1 calc R . . 
H11C H 0.0813 0.0754 1.3632 0.146 Uiso 1 1 calc R . . 
H11D H 0.0388 0.1145 1.3376 0.146 Uiso 1 1 calc R . . 
C112 C -0.1400(8) 0.0807(2) 1.0997(9) 0.080(3) Uani 1 1 d . . . 
H11E H -0.1832 0.0770 0.9898 0.121 Uiso 1 1 calc R . . 
H11F H -0.1918 0.0992 1.1317 0.121 Uiso 1 1 calc R . . 
H11G H -0.1501 0.0601 1.1547 0.121 Uiso 1 1 calc R . . 
C21 C -0.0586(5) 0.19179(10) 0.9458(4) 0.0228(8) Uani 1 1 d . . . 
C22 C -0.2094(5) 0.20248(11) 0.9043(5) 0.0249(8) Uani 1 1 d . . . 
C23 C -0.2465(6) 0.22790(13) 0.9921(6) 0.0369(11) Uani 1 1 d . . . 
H23A H -0.3459 0.2356 0.9666 0.044 Uiso 1 1 calc R . . 
C24 C -0.1386(6) 0.24203(15) 1.1170(6) 0.0468(13) Uani 1 1 d . . . 
H24A H -0.1654 0.2594 1.1743 0.056 Uiso 1 1 calc R . . 
C25 C 0.0072(6) 0.23078(14) 1.1580(6) 0.0421(12) Uani 1 1 d . . . 
H25A H 0.0786 0.2406 1.2433 0.050 Uiso 1 1 calc R . . 
C26 C 0.0509(5) 0.20524(12) 1.0756(5) 0.0284(9) Uani 1 1 d . . . 
C27 C -0.3242(5) 0.18649(13) 0.7677(5) 0.0297(9) Uani 1 1 d . . . 
H27A H -0.2752 0.1828 0.6870 0.036 Uiso 1 1 calc R . . 
C28 C -0.3720(6) 0.15152(15) 0.8100(7) 0.0449(12) Uani 1 1 d . . . 
H28A H -0.2841 0.1375 0.8526 0.067 Uiso 1 1 calc R . . 
H28B H -0.4375 0.1407 0.7186 0.067 Uiso 1 1 calc R . . 
H28C H -0.4247 0.1542 0.8858 0.067 Uiso 1 1 calc R . . 
C29 C -0.4617(5) 0.20881(15) 0.6976(6) 0.0429(12) Uani 1 1 d . . . 
H29A H -0.4303 0.2305 0.6675 0.064 Uiso 1 1 calc R . . 
H29B H -0.5140 0.2125 0.7730 0.064 Uiso 1 1 calc R . . 
H29C H -0.5280 0.1976 0.6078 0.064 Uiso 1 1 calc R . . 
C210 C 0.2123(5) 0.19345(13) 1.1159(5) 0.0336(10) Uani 1 1 d . . . 
H21A H 0.2109 0.1693 1.0850 0.040 Uiso 1 1 calc R . . 
C211 C 0.2949(6) 0.21343(17) 1.0224(7) 0.0504(14) Uani 1 1 d . . . 
H21B H 0.2395 0.2119 0.9137 0.076 Uiso 1 1 calc R . . 
H21C H 0.3941 0.2039 1.0401 0.076 Uiso 1 1 calc R . . 
H21D H 0.3032 0.2371 1.0542 0.076 Uiso 1 1 calc R . . 
C212 C 0.2968(7) 0.1955(2) 1.2873(6) 0.065(2) Uani 1 1 d . . . 
H21E H 0.2416 0.1832 1.3449 0.097 Uiso 1 1 calc R . . 
H21F H 0.3075 0.2191 1.3195 0.097 Uiso 1 1 calc R . . 
H21G H 0.3951 0.1853 1.3067 0.097 Uiso 1 1 calc R . . 
C31 C -0.2526(5) 0.11585(12) 0.4622(5) 0.0274(9) Uani 1 1 d . . . 
C32 C -0.3147(6) 0.13908(15) 0.3414(5) 0.0398(12) Uani 1 1 d . . . 
C33 C -0.4435(7) 0.1286(2) 0.2255(6) 0.0574(17) Uani 1 1 d . . . 
H33A H -0.4866 0.1432 0.1423 0.069 Uiso 1 1 calc R . . 
C34 C -0.5083(6) 0.0973(2) 0.2304(7) 0.067(2) Uani 1 1 d . . . 
H34A H -0.5947 0.0909 0.1512 0.080 Uiso 1 1 calc R . . 
C35 C -0.4471(7) 0.07544(19) 0.3508(7) 0.0563(17) Uani 1 1 d . . . 
H35A H -0.4938 0.0544 0.3544 0.068 Uiso 1 1 calc R . . 
C36 C -0.3174(6) 0.08381(14) 0.4673(6) 0.0378(11) Uani 1 1 d . . . 
C37 C -0.2416(8) 0.17247(17) 0.3346(7) 0.0609(17) Uani 1 1 d . . . 
H37A H -0.3005 0.1851 0.2452 0.091 Uiso 1 1 calc R . . 
H37B H -0.1419 0.1687 0.3270 0.091 Uiso 1 1 calc R . . 
H37C H -0.2347 0.1854 0.4271 0.091 Uiso 1 1 calc R . . 
C38 C -0.2478(8) 0.05933(15) 0.5956(7) 0.0565(16) Uani 1 1 d . . . 
H38A H -0.3078 0.0388 0.5815 0.085 Uiso 1 1 calc R . . 
H38B H -0.2431 0.0697 0.6934 0.085 Uiso 1 1 calc R . . 
H38C H -0.1474 0.0536 0.5948 0.085 Uiso 1 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 0.02247(9) 0.02372(10) 0.02000(9) -0.00465(6) 0.00463(6) 0.00067(6) 
C 0.041(3) 0.041(3) 0.046(3) -0.005(2) 0.021(2) -0.006(2) 
N1 0.0317(19) 0.032(2) 0.0272(18) -0.0028(15) 0.0112(14) 0.0030(16) 
N2 0.0249(17) 0.0191(18) 0.0302(18) -0.0049(14) 0.0059(14) 0.0004(14) 
N3 0.0323(19) 0.034(2) 0.0200(17) -0.0021(15) 0.0064(14) -0.0040(16) 
C11 0.029(2) 0.019(2) 0.026(2) -0.0020(16) 0.0026(16) 0.0020(16) 
C12 0.040(2) 0.023(2) 0.035(2) -0.0043(18) 0.0096(19) 0.0037(19) 
C13 0.060(3) 0.031(3) 0.053(3) 0.005(2) 0.017(3) 0.016(2) 
C14 0.082(5) 0.038(3) 0.055(4) 0.018(3) 0.020(3) 0.010(3) 
C15 0.072(4) 0.043(3) 0.036(3) 0.007(2) 0.019(3) 0.000(3) 
C16 0.044(3) 0.030(3) 0.031(2) -0.0042(19) 0.011(2) -0.003(2) 
C17 0.064(3) 0.034(3) 0.044(3) 0.000(2) 0.026(3) 0.017(3) 
C18 0.073(5) 0.108(7) 0.091(6) 0.004(5) 0.051(5) -0.005(5) 
C19 0.187(10) 0.050(5) 0.068(5) -0.012(4) 0.064(6) 0.020(5) 
C110 0.070(4) 0.039(3) 0.039(3) -0.002(2) 0.031(3) 0.003(3) 
C111 0.077(5) 0.144(9) 0.063(5) -0.060(5) 0.010(4) 0.015(5) 
C112 0.054(4) 0.098(7) 0.082(5) -0.038(5) 0.011(4) 0.016(4) 
C21 0.030(2) 0.0153(19) 0.0228(19) 0.0004(15) 0.0074(15) 0.0024(15) 
C22 0.027(2) 0.023(2) 0.026(2) 0.0035(16) 0.0098(16) 0.0018(16) 
C23 0.036(2) 0.036(3) 0.040(3) -0.002(2) 0.014(2) 0.012(2) 
C24 0.051(3) 0.042(3) 0.048(3) -0.018(2) 0.017(2) 0.009(2) 
C25 0.044(3) 0.042(3) 0.036(3) -0.019(2) 0.006(2) -0.003(2) 
C26 0.032(2) 0.026(2) 0.025(2) -0.0016(17) 0.0059(17) 0.0018(17) 
C27 0.024(2) 0.039(3) 0.026(2) 0.0014(18) 0.0069(16) -0.0004(18) 
C28 0.038(3) 0.042(3) 0.053(3) -0.001(3) 0.012(2) -0.011(2) 
C29 0.029(2) 0.055(3) 0.040(3) 0.009(2) 0.004(2) 0.005(2) 
C210 0.032(2) 0.036(3) 0.027(2) -0.0060(18) -0.0002(17) 0.0022(19) 
C211 0.034(3) 0.051(4) 0.062(4) 0.002(3) 0.008(2) -0.005(2) 
C212 0.058(4) 0.092(6) 0.029(3) -0.010(3) -0.010(2) 0.028(4) 
C31 0.027(2) 0.033(3) 0.022(2) -0.0068(16) 0.0054(16) -0.0002(17) 
C32 0.042(3) 0.051(3) 0.025(2) 0.001(2) 0.008(2) 0.010(2) 
C33 0.044(3) 0.092(5) 0.028(3) -0.001(3) 0.000(2) 0.020(3) 
C34 0.036(3) 0.113(7) 0.044(3) -0.028(4) 0.001(2) -0.011(4) 
C35 0.045(3) 0.071(5) 0.052(3) -0.026(3) 0.013(3) -0.026(3) 
C36 0.041(3) 0.040(3) 0.032(2) -0.012(2) 0.012(2) -0.010(2) 
C37 0.085(5) 0.049(4) 0.045(3) 0.018(3) 0.014(3) 0.008(3) 
C38 0.092(5) 0.024(3) 0.055(3) 0.000(2) 0.024(3) -0.013(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 N3 1.753(4) . ? 
Re N2 1.757(3) . ? 
Re N1 1.763(4) . ? 
Re C 2.113(5) . ? 
N1 C11 1.371(6) . ? 
N2 C21 1.385(5) . ? 
N3 C31 1.384(5) . ? 
C11 C12 1.417(6) . ? 
C11 C16 1.407(6) . ? 
C12 C13 1.386(7) . ? 
C12 C17 1.515(7) . ? 
C13 C14 1.378(8) . ? 
C14 C15 1.372(9) . ? 
C15 C16 1.393(8) . ? 
C16 C110 1.519(7) . ? 
C17 C19 1.517(8) . ? 
C17 C18 1.531(10) . ? 
C110 C112 1.492(9) . ? 
C110 C111 1.520(9) . ? 
C21 C26 1.412(6) . ? 
C21 C22 1.412(6) . ? 
C22 C23 1.390(6) . ? 
C22 C27 1.513(6) . ? 
C23 C24 1.388(7) . ? 
C24 C25 1.377(8) . ? 
C25 C26 1.389(6) . ? 
C26 C210 1.518(6) . ? 
C27 C28 1.531(7) . ? 
C27 C29 1.529(6) . ? 
C210 C212 1.524(6) . ? 
C210 C211 1.532(8) . ? 
C31 C36 1.405(7) . ? 
C31 C32 1.412(7) . ? 
C32 C33 1.403(8) . ? 
C32 C37 1.491(9) . ? 
C33 C34 1.377(12) . ? 
C34 C35 1.375(11) . ? 
C35 C36 1.388(7) . ? 
C36 C38 1.502(8) . ? 
 
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 Re N2 115.63(17) . . ? 
N3 Re N1 115.23(18) . . ? 
N2 Re N1 114.75(17) . . ? 
N3 Re C 102.81(19) . . ? 
N2 Re C 101.85(19) . . ? 
N1 Re C 103.9(2) . . ? 
C11 N1 Re 169.1(3) . . ? 
C21 N2 Re 171.2(3) . . ? 
C31 N3 Re 168.5(3) . . ? 
N1 C11 C12 118.7(4) . . ? 
N1 C11 C16 120.3(4) . . ? 
C12 C11 C16 121.0(4) . . ? 
C13 C12 C11 118.0(5) . . ? 
C13 C12 C17 121.5(5) . . ? 
C11 C12 C17 120.4(4) . . ? 
C14 C13 C12 121.2(5) . . ? 
C15 C14 C13 120.5(5) . . ? 
C14 C15 C16 121.2(5) . . ? 
C15 C16 C11 118.0(5) . . ? 
C15 C16 C110 121.1(5) . . ? 
C11 C16 C110 120.9(4) . . ? 
C12 C17 C19 114.1(5) . . ? 
C12 C17 C18 109.8(5) . . ? 
C19 C17 C18 110.5(6) . . ? 
C112 C110 C16 111.8(5) . . ? 
C112 C110 C111 110.1(6) . . ? 
C16 C110 C111 112.9(5) . . ? 
N2 C21 C26 118.7(4) . . ? 
N2 C21 C22 119.5(4) . . ? 
C26 C21 C22 121.8(4) . . ? 
C23 C22 C21 117.8(4) . . ? 
C23 C22 C27 122.2(4) . . ? 
C21 C22 C27 120.0(4) . . ? 
C24 C23 C22 120.8(4) . . ? 
C23 C24 C25 120.6(5) . . ? 
C26 C25 C24 121.3(5) . . ? 
C25 C26 C21 117.7(4) . . ? 
C25 C26 C210 121.9(4) . . ? 
C21 C26 C210 120.4(4) . . ? 
C22 C27 C28 110.8(4) . . ? 
C22 C27 C29 113.8(4) . . ? 
C28 C27 C29 110.2(4) . . ? 
C26 C210 C212 113.6(4) . . ? 
C26 C210 C211 110.2(4) . . ? 
C212 C210 C211 110.6(5) . . ? 
N3 C31 C36 119.0(4) . . ? 
N3 C31 C32 119.3(4) . . ? 
C36 C31 C32 121.7(4) . . ? 
C33 C32 C31 116.9(6) . . ? 
C33 C32 C37 122.0(5) . . ? 
C31 C32 C37 121.1(5) . . ? 
C34 C33 C32 121.7(6) . . ? 
C35 C34 C33 120.2(5) . . ? 
C34 C35 C36 121.2(6) . . ? 
C35 C36 C31 118.3(5) . . ? 
C35 C36 C38 121.0(6) . . ? 
C31 C36 C38 120.7(5) . . ? 
 
_diffrn_measured_fraction_theta_max    0.960 
_diffrn_reflns_theta_full               0.50 
_diffrn_measured_fraction_theta_full   0.000 
_refine_diff_density_max    1.514 
_refine_diff_density_min   -2.595 
_refine_diff_density_rms    0.098 
#====end