Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002

data_4 

_database_code_CSD	181735

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

# 0. AUDIT DETAILS

_audit_creation_date                 '2001'
_audit_creation_method               'SHELX-97'
_audit_update_record
;
?
;

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

# 1. SUBMISSION DETAILS

_journal_coden_Cambridge      182

loop_
_publ_author_name
_publ_author_address

'Du, Shaowu' 
; 
Department of Chemistry and Biochemistry
Baylor University
Waco
TX, 76798-7348
USA
;

'Kautz, Jason A.' 
; 
Department of Chemistry and Biochemistry
Baylor University
Waco
TX, 76798-7348
USA
;

'McGrath, Thomas D.' 
; 
Department of Chemistry and Biochemistry
Baylor University
Waco
TX, 76798-7348
USA
;

'Stone, F. Gordon A.' 
; 
Department of Chemistry and Biochemistry
Baylor University
Waco
TX, 76798-7348
USA
;



_publ_contact_author_name            'Prof. F. Gordon A. Stone'   
_publ_contact_author_address             
; 
Department of Chemistry
Baylor University
PO Box 97348
Waco
TX, 76798-7348
USA
;

_publ_contact_author_email           Gordon_Stone@baylor.edu
_publ_contact_author_fax             '+1 254 710 2403'
_publ_contact_author_phone           '+1 254 710 4427'

_publ_requested_journal              
;
Chemical Communications
;

_publ_section_title
;
Alkyne coupling in rhenacarbaborane chemistry. Structure of
[1,2-\m-NHBu^t^-2,2-(CO)~2~-3,2-\s:\h^2^-{C(=CHBu^t^)-CH=CHBu^t^}-
closo-2,1-ReCB~10~H~9~]
;



_publ_requested_category             ?
_publ_requested_coeditor_name        ?

_publ_contact_letter                # Include date of submission
;
This CIF is submitted as supplementary data for the following 
manuscript, submitted to Chemical Communications: 
Alkyne coupling in rhenacarbaborane chemistry. Structure of
[1,2-\m-NHBu^t^-2,2-(CO)~2~-3,2-\s:\h^2^-{C(=CHBu^t^)-CH=CHBu^t^}-
closo-2,1-ReCB~10~H~9~]
Date of submission: 15/2/02
With thanks, 
Prof. F. G. A. Stone 
;


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

# 4. TEXT


_publ_section_exptl_refinement
; 
Diffracted intensities were collected on an Enraf-Nonius CAD-4 operating in 
the \w-5/3\q scan mode, using graphite-monochromated Mo-K\a X-radiation. The 
final unit cell dimensions were determined from the setting angle values 
of 25 accurately centered reflections. The stability of the crystal during 
the period of the data collection was monitored by measuring the intensities 
of three standard reflections every two hours. Data were collected at a 
varied scan speed of 4.13 to 5.17\% min^-1^ in \w, with a scan range of 1.15 
+ 0.34tan\q. The data were corrected for Lorentz, polarization and X-ray 
absorption effects, the latter by a semiempirical method based on azimuthal 
scans of \y data of several Euclerian angles (\c) near 90\%.

Hydrogen atoms were constrained to idealized geometries and assigned 
isotropic displacement paramaters 1.2 times U~iso~ value of the parent 
atom, except for methyl hydrogens where U~iso~ = 1.5 U~iso~. Data were 
processed by the SHELXTL program (Bruker, 1995). All calculations were 
carried out on Dell PC computers.
;

# Insert blank lines between references

_publ_section_references
;

Siemens (1995). SHELXTL-PC. Version 5.03. Bruker Analytical X-ray Instruments 
Inc. (1995), Madison, Wisconsin, USA.

Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft,
The Netherlands.

Harms, K. (1993). XCAD4 A Program to extract intensities from a CAD-4 file.
University of Marburg, Germany.

Sheldrick, G.M. (1997). SHELXL97. Program for crystal structure
refinement. University of Gottingen, Germany.

Sheldrick, G.M. (1997). SHELXS97. Program for Crystal Structure
solution. University of Gottingen, Germany.

Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_figure_captions
;
?
;
_publ_section_acknowledgements
; 
?
;

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




_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C19 H40 B10 N O2 Re' 
_chemical_formula_weight          608.82 

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' 
'B'  'B'   0.0013   0.0007 
'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            monoclinic 
_symmetry_space_group_name_H-M    P21/n 

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' 

_cell_length_a                    11.4396(16) 
_cell_length_b                    15.369(2) 
_cell_length_c                    15.377(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  92.828(12) 
_cell_angle_gamma                 90.00 
_cell_volume                      2700.2(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       15 
_cell_measurement_theta_max       20 

_exptl_crystal_description        blocks 
_exptl_crystal_colour             orange 
_exptl_crystal_size_max           0.34 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.498 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1208 
_exptl_absorpt_coefficient_mu     4.517 
_exptl_absorpt_correction_type    'Empirical, \y-scan' 
_exptl_absorpt_correction_T_min   0.3056 
_exptl_absorpt_correction_T_max   0.5545 

_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_type   'Enraf-Nonius CAD4' 
_diffrn_measurement_method        \w-5/3\q 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   120 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             5032 
_diffrn_reflns_av_R_equivalents   0.0256 
_diffrn_reflns_av_sigmaI/netI     0.0608 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          1.87 
_diffrn_reflns_theta_max          25.04 
_reflns_number_total              4777 
_reflns_number_gt                 3448 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Enraf-Nonius CAD4 (1989)' 
_computing_cell_refinement        'Enraf-Nonius CAD4 (1989)' 
_computing_data_reduction         'XCAD4 Siemens Software (Harms, 1993)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'XP in SHELXTL-PC (Bruker, 1995)' 
_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 w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+1.5584P] 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          4777 
_refine_ls_number_parameters      338 
_refine_ls_number_restraints      3 
_refine_ls_R_factor_all           0.0722 
_refine_ls_R_factor_gt            0.0393 
_refine_ls_wR_factor_ref          0.0808 
_refine_ls_wR_factor_gt           0.0715 
_refine_ls_goodness_of_fit_ref    1.028 
_refine_ls_restrained_S_all       1.031 
_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_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Re Re 0.10787(2) 0.184664(19) 0.370739(18) 0.03402(9) Uani 1 d . . . 
C1 C 0.0146(6) 0.2810(5) 0.4407(4) 0.0382(17) Uani 1 d . . . 
B2 B -0.0496(7) 0.1757(6) 0.4631(5) 0.044(2) Uani 1 d . . . 
B3 B 0.0773(7) 0.1166(6) 0.5069(5) 0.046(2) Uani 1 d . . . 
H3 H 0.0856 0.0455 0.5020 0.055 Uiso 1 calc R . . 
B4 B 0.2082(8) 0.1900(7) 0.5085(6) 0.058(3) Uani 1 d . . . 
H4 H 0.2978 0.1646 0.5052 0.070 Uiso 1 calc R . . 
B5 B 0.1695(8) 0.2912(7) 0.4660(6) 0.055(3) Uani 1 d . . . 
H5 H 0.2358 0.3319 0.4362 0.066 Uiso 1 calc R . . 
B6 B -0.0687(6) 0.2664(5) 0.5222(5) 0.050(2) Uani 1 d D . . 
H6 H -0.1583 0.2925 0.5225 0.060 Uiso 1 calc R . . 
B7 B -0.0285(8) 0.1682(6) 0.5743(5) 0.054(3) Uani 1 d D . . 
H7 H -0.0886 0.1305 0.6134 0.064 Uiso 1 calc R . . 
B8 B 0.1242(9) 0.1721(8) 0.6021(6) 0.065(3) Uani 1 d . . . 
H8 H 0.1620 0.1346 0.6575 0.077 Uiso 1 calc R . . 
B9 B 0.1748(9) 0.2782(8) 0.5772(6) 0.070(3) Uani 1 d . . . 
H9 H 0.2433 0.3105 0.6182 0.084 Uiso 1 calc R . . 
B10 B 0.0555(8) 0.3371(6) 0.5280(6) 0.058(3) Uani 1 d D . . 
H10 H 0.0462 0.4081 0.5337 0.069 Uiso 1 calc R . . 
B11 B 0.0316(8) 0.2658(8) 0.6138(5) 0.065(3) Uani 1 d D . . 
H11 H 0.0084 0.2910 0.6776 0.079 Uiso 1 calc R . . 
C2 C 0.2123(6) 0.0827(5) 0.3716(5) 0.048(2) Uani 1 d . . . 
O2 O 0.2744(5) 0.0261(4) 0.3714(4) 0.0746(19) Uani 1 d . . . 
C3 C 0.2220(7) 0.2342(5) 0.2960(5) 0.053(2) Uani 1 d . . . 
O3 O 0.2943(5) 0.2657(4) 0.2580(5) 0.084(2) Uani 1 d . . . 
N N -0.0181(5) 0.2957(3) 0.3515(4) 0.0334(15) Uani 1 d . . . 
H1 H -0.075(6) 0.271(5) 0.339(4) 0.040 Uiso 1 d . . . 
C4 C -0.0214(6) 0.3820(5) 0.3019(5) 0.0447(19) Uani 1 d . . . 
C5 C -0.1271(7) 0.4307(5) 0.3309(6) 0.063(2) Uani 1 d . . . 
H5A H -0.1958 0.3956 0.3206 0.094 Uiso 1 calc R . . 
H5B H -0.1356 0.4840 0.2986 0.094 Uiso 1 calc R . . 
H5C H -0.1171 0.4436 0.3919 0.094 Uiso 1 calc R . . 
C6 C -0.0366(8) 0.3586(5) 0.2062(5) 0.066(3) Uani 1 d . . . 
H6A H -0.1066 0.3248 0.1966 0.100 Uiso 1 calc R . . 
H6B H 0.0296 0.3254 0.1894 0.100 Uiso 1 calc R . . 
H6C H -0.0425 0.4109 0.1721 0.100 Uiso 1 calc R . . 
C7 C 0.0883(8) 0.4359(6) 0.3185(6) 0.071(3) Uani 1 d . . . 
H7A H 0.1550 0.4035 0.3013 0.107 Uiso 1 calc R . . 
H7B H 0.0973 0.4496 0.3793 0.107 Uiso 1 calc R . . 
H7C H 0.0819 0.4888 0.2853 0.107 Uiso 1 calc R . . 
C8 C -0.0455(6) 0.0927(5) 0.3298(4) 0.0324(16) Uani 1 d . . . 
H8A H -0.018(5) 0.037(4) 0.351(4) 0.039 Uiso 1 d . . . 
C9 C -0.0091(6) 0.1203(5) 0.2499(5) 0.0381(17) Uani 1 d . . . 
H9A H -0.046(6) 0.167(4) 0.224(4) 0.046 Uiso 1 d . . . 
C10 C 0.0345(6) 0.0619(5) 0.1774(5) 0.0443(18) Uani 1 d . . . 
C11 C 0.0666(18) -0.0290(11) 0.2064(11) 0.059(5) Uani 0.74(3) d P A 1 
H11A H 0.1297 -0.0265 0.2499 0.088 Uiso 0.74(3) calc PR A 1 
H11B H 0.0904 -0.0621 0.1575 0.088 Uiso 0.74(3) calc PR A 1 
H11C H 0.0000 -0.0563 0.2306 0.088 Uiso 0.74(3) calc PR A 1 
C12 C -0.066(2) 0.057(2) 0.1084(15) 0.093(10) Uani 0.74(3) d P A 1 
H12A H -0.0853 0.1150 0.0883 0.140 Uiso 0.74(3) calc PR A 1 
H12B H -0.1334 0.0317 0.1332 0.140 Uiso 0.74(3) calc PR A 1 
H12C H -0.0431 0.0226 0.0603 0.140 Uiso 0.74(3) calc PR A 1 
C13 C 0.1443(18) 0.1015(10) 0.1348(10) 0.065(5) Uani 0.74(3) d P A 1 
H13A H 0.2090 0.1028 0.1770 0.098 Uiso 0.74(3) calc PR A 1 
H13B H 0.1268 0.1595 0.1152 0.098 Uiso 0.74(3) calc PR A 1 
H13C H 0.1643 0.0663 0.0862 0.098 Uiso 0.74(3) calc PR A 1 
C11A C 0.121(4) -0.003(5) 0.202(4) 0.09(2) Uani 0.26(3) d P A 2 
H11D H 0.1417 -0.0353 0.1514 0.135 Uiso 0.26(3) calc PR A 2 
H11E H 0.0904 -0.0421 0.2438 0.135 Uiso 0.26(3) calc PR A 2 
H11F H 0.1901 0.0250 0.2271 0.135 Uiso 0.26(3) calc PR A 2 
C12A C -0.080(6) 0.019(5) 0.141(4) 0.08(2) Uani 0.26(3) d P A 2 
H12D H -0.1371 0.0636 0.1271 0.114 Uiso 0.26(3) calc PR A 2 
H12E H -0.1097 -0.0194 0.1838 0.114 Uiso 0.26(3) calc PR A 2 
H12F H -0.0649 -0.0131 0.0893 0.114 Uiso 0.26(3) calc PR A 2 
C13A C 0.064(6) 0.127(3) 0.103(2) 0.061(18) Uani 0.26(3) d P A 2 
H13D H 0.0037 0.1709 0.0980 0.091 Uiso 0.26(3) calc PR A 2 
H13E H 0.0670 0.0963 0.0491 0.091 Uiso 0.26(3) calc PR A 2 
H13F H 0.1377 0.1543 0.1171 0.091 Uiso 0.26(3) calc PR A 2 
C14 C -0.1317(6) 0.1360(4) 0.3869(4) 0.0311(15) Uani 1 d . . . 
C15 C -0.2450(6) 0.1363(5) 0.3625(4) 0.0347(16) Uani 1 d . . . 
H15 H -0.253(6) 0.111(4) 0.308(4) 0.042 Uiso 1 d . . . 
C16 C -0.3525(5) 0.1689(5) 0.4063(4) 0.0361(17) Uani 1 d . . . 
C17 C -0.3434(7) 0.1550(6) 0.5046(4) 0.058(2) Uani 1 d . . . 
H17A H -0.3313 0.0944 0.5169 0.087 Uiso 1 calc R . . 
H17B H -0.4145 0.1739 0.5294 0.087 Uiso 1 calc R . . 
H17C H -0.2788 0.1880 0.5295 0.087 Uiso 1 calc R . . 
C18 C -0.4577(7) 0.1154(6) 0.3701(5) 0.059(2) Uani 1 d . . . 
H18A H -0.4444 0.0549 0.3824 0.089 Uiso 1 calc R . . 
H18B H -0.4670 0.1237 0.3083 0.089 Uiso 1 calc R . . 
H18C H -0.5273 0.1342 0.3971 0.089 Uiso 1 calc R . . 
C19 C -0.3759(7) 0.2633(5) 0.3853(5) 0.061(2) Uani 1 d . . . 
H19A H -0.3113 0.2980 0.4075 0.092 Uiso 1 calc R . . 
H19B H -0.4461 0.2815 0.4118 0.092 Uiso 1 calc R . . 
H19C H -0.3851 0.2706 0.3234 0.092 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 0.02830(14) 0.03772(15) 0.03609(15) 0.00634(17) 0.00199(10) -0.00531(17) 
C1 0.044(4) 0.042(4) 0.028(4) -0.004(3) 0.003(3) -0.018(3) 
B2 0.036(4) 0.066(6) 0.030(4) 0.008(4) -0.001(3) -0.021(5) 
B3 0.037(5) 0.054(6) 0.045(5) 0.020(4) -0.009(4) -0.016(4) 
B4 0.042(5) 0.082(7) 0.048(5) 0.017(6) -0.016(4) -0.016(6) 
B5 0.046(5) 0.073(8) 0.046(5) -0.003(5) 0.000(4) -0.024(5) 
B6 0.023(4) 0.055(6) 0.074(7) 0.026(5) 0.014(4) 0.000(4) 
B7 0.052(5) 0.079(8) 0.030(4) 0.002(5) 0.007(4) -0.022(5) 
B8 0.062(6) 0.091(9) 0.040(5) 0.005(6) -0.002(4) -0.019(6) 
B9 0.053(6) 0.110(9) 0.046(6) -0.013(6) -0.011(5) -0.035(6) 
B10 0.067(7) 0.062(7) 0.044(5) -0.007(5) 0.001(5) -0.024(5) 
B11 0.062(6) 0.099(9) 0.035(5) -0.015(5) -0.003(4) -0.040(6) 
C2 0.032(4) 0.047(5) 0.066(5) 0.008(4) -0.005(4) -0.005(4) 
O2 0.049(4) 0.059(4) 0.115(5) 0.017(4) -0.006(4) 0.015(3) 
C3 0.043(5) 0.046(5) 0.070(6) 0.004(4) 0.014(4) -0.004(4) 
O3 0.067(4) 0.076(4) 0.113(6) 0.013(4) 0.047(4) -0.013(4) 
N 0.037(3) 0.028(4) 0.035(3) -0.001(2) 0.000(3) -0.009(3) 
C4 0.043(4) 0.034(4) 0.057(5) 0.008(4) 0.008(4) -0.006(4) 
C5 0.059(5) 0.042(5) 0.089(6) 0.010(5) 0.009(5) 0.001(4) 
C6 0.108(8) 0.044(5) 0.047(5) 0.011(4) 0.003(5) 0.002(5) 
C7 0.083(7) 0.047(5) 0.085(6) 0.010(5) 0.015(5) -0.025(5) 
C8 0.025(4) 0.031(4) 0.041(4) 0.004(3) -0.002(3) 0.005(3) 
C9 0.034(4) 0.035(4) 0.045(4) 0.003(3) -0.001(3) 0.004(3) 
C10 0.044(4) 0.046(5) 0.043(4) -0.007(4) 0.011(3) -0.001(4) 
C11 0.058(11) 0.057(10) 0.062(8) -0.019(7) 0.009(9) 0.020(9) 
C12 0.096(14) 0.13(2) 0.050(13) -0.057(13) -0.020(11) 0.050(17) 
C13 0.068(12) 0.074(9) 0.058(9) -0.011(7) 0.036(8) -0.001(8) 
C11A 0.03(3) 0.10(5) 0.13(4) -0.01(4) 0.03(3) 0.04(3) 
C12A 0.04(3) 0.11(6) 0.08(5) -0.04(3) -0.03(3) 0.06(3) 
C13A 0.08(4) 0.08(3) 0.03(2) -0.026(19) 0.04(2) -0.04(3) 
C14 0.035(4) 0.027(4) 0.031(4) 0.002(3) 0.004(3) -0.006(3) 
C15 0.037(4) 0.041(4) 0.026(4) -0.006(3) 0.007(3) -0.004(3) 
C16 0.024(3) 0.045(5) 0.039(4) -0.002(3) 0.001(3) -0.009(3) 
C17 0.053(5) 0.083(7) 0.039(4) 0.000(4) 0.013(4) -0.003(5) 
C18 0.039(5) 0.070(6) 0.070(6) -0.016(5) 0.008(4) -0.013(4) 
C19 0.067(6) 0.056(6) 0.062(6) -0.009(5) 0.013(5) 0.008(5) 

_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 C3 1.937(8) . y 
Re C2 1.970(8) . y 
Re C1 2.145(7) . y 
Re N 2.244(6) . y 
Re B5 2.286(9) . ? 
Re C8 2.316(7) . y 
Re B2 2.352(8) . ? 
Re B4 2.360(8) . ? 
Re B3 2.381(8) . ? 
Re C9 2.445(7) . y 
C1 N 1.422(8) . y 
C1 B6 1.627(10) . ? 
C1 B10 1.644(10) . ? 
C1 B5 1.803(11) . ? 
C1 B2 1.816(11) . ? 
B2 C14 1.587(10) . y 
B2 B6 1.685(13) . ? 
B2 B7 1.720(10) . ? 
B2 B3 1.814(12) . ? 
B3 B8 1.755(13) . ? 
B3 B7 1.814(13) . ? 
B3 B4 1.874(12) . ? 
B4 B5 1.736(14) . ? 
B4 B9 1.772(15) . ? 
B4 B8 1.792(13) . ? 
B5 B9 1.719(13) . ? 
B5 B10 1.797(14) . ? 
B6 B7 1.760(8) . ? 
B6 B11 1.772(8) . ? 
B6 B10 1.787(8) . ? 
B7 B11 1.746(13) . ? 
B7 B8 1.778(13) . ? 
B8 B9 1.779(15) . ? 
B8 B11 1.801(16) . ? 
B9 B11 1.768(14) . ? 
B9 B10 1.775(15) . ? 
B10 B11 1.747(13) . ? 
C2 O2 1.124(8) . ? 
C3 O3 1.143(8) . ? 
N C4 1.529(9) . ? 
C4 C5 1.508(10) . ? 
C4 C7 1.515(10) . ? 
C4 C6 1.516(10) . ? 
C8 C9 1.383(9) . y 
C8 C14 1.508(9) . y 
C9 C10 1.535(9) . ? 
C10 C11A 1.45(5) . ? 
C10 C11 1.506(19) . ? 
C10 C12 1.53(3) . ? 
C10 C12A 1.55(8) . ? 
C10 C13A 1.57(4) . ? 
C10 C13 1.567(15) . ? 
C14 C15 1.331(9) . ? 
C15 C16 1.515(9) . ? 
C16 C19 1.507(10) . ? 
C16 C17 1.526(9) . ? 
C16 C18 1.539(9) . ? 

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 
C3 Re C2 83.7(3) . . ? 
C3 Re C1 113.1(3) . . ? 
C2 Re C1 149.6(3) . . ? 
C3 Re N 94.0(3) . . ? 
C2 Re N 172.4(3) . . ? 
C1 Re N 37.7(2) . . y 
C3 Re B5 84.4(3) . . ? 
C2 Re B5 113.4(3) . . ? 
C1 Re B5 47.9(3) . . ? 
N Re B5 73.5(3) . . ? 
C3 Re C8 127.0(3) . . ? 
C2 Re C8 88.1(3) . . ? 
C1 Re C8 99.7(2) . . ? 
N Re C8 87.4(2) . . ? 
B5 Re C8 144.8(3) . . ? 
C3 Re B2 160.0(3) . . ? 
C2 Re B2 115.6(3) . . ? 
C1 Re B2 47.4(3) . . ? 
N Re B2 67.5(3) . . ? 
B5 Re B2 82.9(3) . . ? 
C8 Re B2 62.4(3) . . ? 
C3 Re B4 101.9(3) . . ? 
C2 Re B4 75.7(4) . . ? 
C1 Re B4 76.0(3) . . ? 
N Re B4 111.9(3) . . ? 
B5 Re B4 43.9(4) . . ? 
C8 Re B4 126.4(3) . . ? 
B2 Re B4 79.2(3) . . ? 
C3 Re B3 145.8(3) . . ? 
C2 Re B3 76.1(3) . . ? 
C1 Re B3 76.3(3) . . ? 
N Re B3 109.2(3) . . ? 
B5 Re B3 78.8(3) . . ? 
C8 Re B3 80.1(3) . . ? 
B2 Re B3 45.1(3) . . ? 
B4 Re B3 46.6(3) . . ? 
C3 Re C9 93.9(3) . . ? 
C2 Re C9 89.6(3) . . ? 
C1 Re C9 113.2(2) . . ? 
N Re C9 83.3(2) . . ? 
B5 Re C9 156.5(3) . . ? 
C8 Re C9 33.6(2) . . ? 
B2 Re C9 91.6(3) . . ? 
B4 Re C9 156.9(3) . . ? 
B3 Re C9 113.1(3) . . ? 
N C1 B6 129.0(6) . . ? 
N C1 B10 139.0(7) . . ? 
B6 C1 B10 66.2(4) . . ? 
N C1 B5 113.8(5) . . ? 
B6 C1 B5 116.9(5) . . ? 
B10 C1 B5 62.7(5) . . ? 
N C1 B2 103.6(5) . . ? 
B6 C1 B2 58.3(5) . . ? 
B10 C1 B2 114.5(5) . . ? 
B5 C1 B2 116.0(6) . . ? 
N C1 Re 74.9(4) . . ? 
B6 C1 Re 128.0(5) . . ? 
B10 C1 Re 130.0(6) . . ? 
B5 C1 Re 70.1(4) . . ? 
B2 C1 Re 72.3(4) . . ? 
C14 B2 B6 129.0(7) . . ? 
C14 B2 B7 139.2(6) . . ? 
B6 B2 B7 62.2(4) . . ? 
C14 B2 B3 121.0(7) . . ? 
B6 B2 B3 109.7(6) . . ? 
B7 B2 B3 61.7(5) . . ? 
C14 B2 C1 115.7(6) . . ? 
B6 B2 C1 55.2(4) . . ? 
B7 B2 C1 102.1(6) . . ? 
B3 B2 C1 101.1(5) . . ? 
C14 B2 Re 91.1(4) . . y 
B6 B2 Re 113.7(5) . . ? 
B7 B2 Re 122.0(5) . . ? 
B3 B2 Re 68.3(4) . . ? 
C1 B2 Re 60.3(3) . . ? 
B8 B3 B2 105.8(7) . . ? 
B8 B3 B7 59.7(5) . . ? 
B2 B3 B7 56.6(4) . . ? 
B8 B3 B4 59.1(5) . . ? 
B2 B3 B4 109.2(6) . . ? 
B7 B3 B4 106.6(7) . . ? 
B8 B3 Re 117.9(5) . . ? 
B2 B3 Re 66.6(3) . . ? 
B7 B3 Re 116.2(5) . . ? 
B4 B3 Re 66.1(3) . . ? 
B5 B4 B9 58.7(6) . . ? 
B5 B4 B8 107.6(8) . . ? 
B9 B4 B8 59.9(6) . . ? 
B5 B4 B3 110.2(6) . . ? 
B9 B4 B3 105.8(7) . . ? 
B8 B4 B3 57.2(5) . . ? 
B5 B4 Re 65.8(4) . . ? 
B9 B4 Re 116.9(6) . . ? 
B8 B4 Re 117.4(5) . . ? 
B3 B4 Re 67.3(4) . . ? 
B9 B5 B4 61.7(6) . . ? 
B9 B5 B10 60.6(6) . . ? 
B4 B5 B10 109.3(7) . . ? 
B9 B5 C1 101.0(6) . . ? 
B4 B5 C1 103.4(6) . . ? 
B10 B5 C1 54.3(4) . . ? 
B9 B5 Re 123.3(6) . . ? 
B4 B5 Re 70.3(4) . . ? 
B10 B5 Re 114.3(5) . . ? 
C1 B5 Re 62.0(3) . . ? 
C1 B6 B2 66.5(5) . . ? 
C1 B6 B7 108.6(6) . . ? 
B2 B6 B7 59.9(5) . . ? 
C1 B6 B11 103.4(5) . . ? 
B2 B6 B11 109.1(6) . . ? 
B7 B6 B11 59.2(5) . . ? 
C1 B6 B10 57.3(4) . . ? 
B2 B6 B10 113.9(6) . . ? 
B7 B6 B10 108.0(6) . . ? 
B11 B6 B10 58.8(5) . . ? 
B2 B7 B11 108.8(6) . . ? 
B2 B7 B6 57.9(5) . . ? 
B11 B7 B6 60.7(4) . . ? 
B2 B7 B8 109.0(6) . . ? 
B11 B7 B8 61.5(6) . . ? 
B6 B7 B8 108.2(6) . . ? 
B2 B7 B3 61.7(5) . . ? 
B11 B7 B3 108.2(6) . . ? 
B6 B7 B3 106.4(6) . . ? 
B8 B7 B3 58.5(5) . . ? 
B3 B8 B7 61.8(5) . . ? 
B3 B8 B9 110.8(7) . . ? 
B7 B8 B9 107.8(8) . . ? 
B3 B8 B4 63.8(5) . . ? 
B7 B8 B4 111.8(6) . . ? 
B9 B8 B4 59.5(6) . . ? 
B3 B8 B11 108.3(7) . . ? 
B7 B8 B11 58.4(5) . . ? 
B9 B8 B11 59.2(6) . . ? 
B4 B8 B11 107.4(8) . . ? 
B5 B9 B11 110.0(7) . . ? 
B5 B9 B4 59.6(5) . . ? 
B11 B9 B4 109.7(7) . . ? 
B5 B9 B10 61.9(6) . . ? 
B11 B9 B10 59.1(5) . . ? 
B4 B9 B10 108.7(6) . . ? 
B5 B9 B8 109.0(7) . . ? 
B11 B9 B8 61.0(6) . . ? 
B4 B9 B8 60.6(6) . . ? 
B10 B9 B8 107.9(7) . . ? 
C1 B10 B11 103.8(6) . . ? 
C1 B10 B9 105.2(7) . . ? 
B11 B10 B9 60.3(6) . . ? 
C1 B10 B6 56.4(4) . . ? 
B11 B10 B6 60.2(4) . . ? 
B9 B10 B6 107.7(7) . . ? 
C1 B10 B5 63.0(5) . . ? 
B11 B10 B5 107.4(8) . . ? 
B9 B10 B5 57.5(5) . . ? 
B6 B10 B5 109.4(6) . . ? 
B7 B11 B10 110.5(5) . . ? 
B7 B11 B9 109.7(8) . . ? 
B10 B11 B9 60.7(6) . . ? 
B7 B11 B6 60.0(4) . . ? 
B10 B11 B6 61.0(4) . . ? 
B9 B11 B6 108.7(6) . . ? 
B7 B11 B8 60.1(6) . . ? 
B10 B11 B8 108.2(7) . . ? 
B9 B11 B8 59.8(6) . . ? 
B6 B11 B8 106.6(7) . . ? 
O2 C2 Re 178.0(7) . . ? 
O3 C3 Re 174.4(8) . . ? 
C1 N C4 128.2(6) . . ? 
C1 N Re 67.4(4) . . y 
C4 N Re 136.5(4) . . ? 
C5 C4 C7 110.3(7) . . ? 
C5 C4 C6 110.4(7) . . ? 
C7 C4 C6 110.3(7) . . ? 
C5 C4 N 106.5(6) . . ? 
C7 C4 N 113.0(6) . . ? 
C6 C4 N 106.1(6) . . ? 
C9 C8 C14 128.0(6) . . ? 
C9 C8 Re 78.3(4) . . ? 
C14 C8 Re 94.6(4) . . y 
C8 C9 C10 126.0(7) . . ? 
C8 C9 Re 68.1(4) . . ? 
C10 C9 Re 127.1(5) . . ? 
C11A C10 C11 29(2) . . ? 
C11A C10 C12 129(3) . . ? 
C11 C10 C12 109.2(13) . . ? 
C11A C10 C9 117(3) . . ? 
C11 C10 C9 114.2(8) . . ? 
C12 C10 C9 105.7(10) . . ? 
C11A C10 C12A 111(3) . . ? 
C11 C10 C12A 85(2) . . ? 
C12 C10 C12A 30(3) . . ? 
C9 C10 C12A 102(2) . . ? 
C11A C10 C13A 118(2) . . ? 
C11 C10 C13A 138.9(19) . . ? 
C12 C10 C13A 72.7(19) . . ? 
C9 C10 C13A 104.0(16) . . ? 
C12A C10 C13A 102(2) . . ? 
C11A C10 C13 80(2) . . ? 
C11 C10 C13 107.2(8) . . ? 
C12 C10 C13 108.6(11) . . ? 
C9 C10 C13 111.8(7) . . ? 
C12A C10 C13 134(2) . . ? 
C13A C10 C13 41(2) . . ? 
C15 C14 C8 119.6(6) . . ? 
C15 C14 B2 137.6(6) . . ? 
C8 C14 B2 102.7(6) . . y 
C14 C15 C16 132.5(6) . . ? 
C19 C16 C15 111.3(6) . . ? 
C19 C16 C17 110.4(6) . . ? 
C15 C16 C17 112.1(6) . . ? 
C19 C16 C18 108.0(6) . . ? 
C15 C16 C18 107.5(6) . . ? 
C17 C16 C18 107.3(6) . . ? 

_diffrn_measured_fraction_theta_max    0.960 
_diffrn_reflns_theta_full              25.04 
_diffrn_measured_fraction_theta_full   0.960 
_refine_diff_density_max    1.316 
_refine_diff_density_min   -0.512 
_refine_diff_density_rms    0.120 

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