Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        G.Albertin
_publ_contact_author_address     
;
Dipartimento di Chimica
Universit\`a Ca' Foscari di Venezia
Dorsoduro, 2137
Venice
30123
ITALY
;

_publ_contact_author_email       ALBERTIN@HELIOS.UNIVE.IT

_publ_section_title              
;
Reactions of Manganese and Rhenium Complexes with
Organic Azides: Preparation of Tetraazabutadiene Derivatives
;
loop_
_publ_author_name
G.Albertin
'Stefano Antoniutti'
'Alessia Bacchi'
'Alessandro Celebrin'
'Giancarlo Pelizzi'
;
G.Zanardo
;

# Attachment 'azide_rev.cif'

################################
#
# Reactions of Manganese and Rhenium
# Complexes with Organic Azides:
# Preparation of Tetraazabutadiene Derivatives
# Gabriele Albertin, Stefano Antoniutti, Alessia Bacchi,
# Alessandro Celebrin, Giancarlo Pelizzi, and Gianluigi Zanardo
################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 622218'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H64 B N4 O6 P2 Re'
_chemical_formula_weight         1196.10

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'
P P 0.1023 0.0942 '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                   10.8658(7)
_cell_length_b                   16.388(1)
_cell_length_c                   17.404(1)
_cell_angle_alpha                79.556(1)
_cell_angle_beta                 78.603(1)
_cell_angle_gamma                82.235(1)
_cell_volume                     2971.8(3)
_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       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1220
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_type   'symmetry related measurements'
_exptl_absorpt_correction_T_min  0.754886
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'according to SADABS procedure'

_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  'Bruker AXS CCD diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean 8.2
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31672
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         27.13
_reflns_number_total             12632
_reflns_number_gt                10802
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
SAINT: SAX, Area Detector Integration, Siemens Analytical instruments
INC., Madison, Wisconsin, USA.
;
_computing_cell_refinement       
;
SAINT: SAX, Area Detector Integration, Siemens Analytical instruments
INC., Madison, Wisconsin, USA.
;
_computing_data_reduction        
;
SAINT: SAX, Area Detector Integration, Siemens Analytical instruments
INC., Madison, Wisconsin, USA.
SADABS: Siemens Area Detector Absorption Correction Software,
Sheldrick G., 1996, University of Goettingen, Germany.
;
_computing_structure_solution    
;
Burla M.C., Camalli, M., Carrozzini, B., Cascarano, G.,
Giacovazzo, C., Polidori, G.
& Spagna, R. (2001). J. Appl. Cryst. - 34, 523-526.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'PARST - M. Nardelli, J. Appl. Crystallogr. 1995, 28, 659'

_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^)+(0.0548P)^2^+0.4215P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12632
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
Re1 Re 0.076886(12) 0.291058(7) 0.249622(8) 0.03999(5) Uani 1 1 d . . .
N1 N -0.0022(3) 0.37375(17) 0.16790(17) 0.0437(6) Uani 1 1 d . . .
N2 N 0.2176(3) 0.32947(17) 0.16088(17) 0.0442(6) Uani 1 1 d . . .
N3 N 0.0702(3) 0.41001(18) 0.10319(18) 0.0516(7) Uani 1 1 d . . .
N4 N 0.1901(3) 0.38359(19) 0.09826(18) 0.0519(7) Uani 1 1 d . . .
O1 O 0.2604(3) 0.20422(19) 0.36199(19) 0.0735(8) Uani 1 1 d . . .
O2 O -0.1819(3) 0.2345(2) 0.3366(2) 0.0801(9) Uani 1 1 d . . .
O3 O 0.0438(3) 0.14268(17) 0.14210(16) 0.0601(7) Uani 1 1 d . . .
O4 O 0.2567(2) 0.13213(14) 0.18726(15) 0.0523(6) Uani 1 1 d . . .
O5 O 0.1218(3) 0.45807(16) 0.33047(16) 0.0580(6) Uani 1 1 d . . .
O6 O -0.1087(2) 0.43518(16) 0.33862(17) 0.0594(7) Uani 1 1 d . . .
P1 P 0.11009(8) 0.15372(5) 0.21228(5) 0.04260(18) Uani 1 1 d . . .
P2 P 0.02797(8) 0.38836(5) 0.34233(5) 0.04431(19) Uani 1 1 d . . .
C1 C 0.1888(4) 0.2344(2) 0.3223(2) 0.0504(8) Uani 1 1 d . . .
C2 C -0.0844(4) 0.2535(2) 0.3078(2) 0.0535(9) Uani 1 1 d . . .
C3 C -0.1380(3) 0.4075(2) 0.1676(2) 0.0520(8) Uani 1 1 d . . .
H3A H -0.1445 0.4680 0.1568 0.062 Uiso 1 1 calc R . .
H3B H -0.1878 0.3910 0.2195 0.062 Uiso 1 1 calc R . .
C4 C -0.1895(3) 0.3754(2) 0.1057(2) 0.0476(8) Uani 1 1 d . . .
C5 C -0.2472(4) 0.3021(2) 0.1247(3) 0.0617(10) Uani 1 1 d . . .
H5 H -0.2545 0.2722 0.1759 0.074 Uiso 1 1 calc R . .
C6 C -0.2945(4) 0.2732(3) 0.0661(3) 0.0775(13) Uani 1 1 d . . .
H6 H -0.3322 0.2237 0.0786 0.093 Uiso 1 1 calc R . .
C7 C -0.2853(5) 0.3176(3) -0.0092(3) 0.0769(13) Uani 1 1 d . . .
H7 H -0.3165 0.2986 -0.0481 0.092 Uiso 1 1 calc R . .
C8 C -0.2296(4) 0.3903(3) -0.0264(3) 0.0740(12) Uani 1 1 d . . .
H8 H -0.2239 0.4208 -0.0773 0.089 Uiso 1 1 calc R . .
C9 C -0.1821(4) 0.4191(3) 0.0297(2) 0.0601(9) Uani 1 1 d . . .
H9 H -0.1444 0.4687 0.0164 0.072 Uiso 1 1 calc R . .
C10 C 0.3564(3) 0.3061(2) 0.1510(2) 0.0546(9) Uani 1 1 d . . .
H10A H 0.3896 0.2999 0.0961 0.066 Uiso 1 1 calc R . .
H10B H 0.3735 0.2529 0.1840 0.066 Uiso 1 1 calc R . .
C11 C 0.4216(3) 0.3714(2) 0.1737(2) 0.0523(8) Uani 1 1 d . . .
C12 C 0.4517(4) 0.3625(3) 0.2480(3) 0.0729(12) Uani 1 1 d . . .
H12 H 0.4333 0.3153 0.2851 0.087 Uiso 1 1 calc R . .
C13 C 0.5101(5) 0.4248(4) 0.2670(3) 0.0902(16) Uani 1 1 d . . .
H13 H 0.5315 0.4184 0.3171 0.108 Uiso 1 1 calc R . .
C14 C 0.5366(5) 0.4948(3) 0.2143(3) 0.0812(14) Uani 1 1 d . . .
H14 H 0.5742 0.5363 0.2285 0.097 Uiso 1 1 calc R . .
C15 C 0.5076(4) 0.5037(3) 0.1409(3) 0.0726(12) Uani 1 1 d . . .
H15 H 0.5263 0.5512 0.1042 0.087 Uiso 1 1 calc R . .
C16 C 0.4502(4) 0.4424(3) 0.1203(3) 0.0619(10) Uani 1 1 d . . .
H16 H 0.4307 0.4492 0.0697 0.074 Uiso 1 1 calc R . .
C17 C 0.0290(2) 0.34513(16) 0.44427(11) 0.0494(8) Uani 1 1 d G . .
C18 C 0.1367(2) 0.33953(18) 0.47753(16) 0.0643(10) Uani 1 1 d G . .
H18 H 0.2089 0.3616 0.4476 0.077 Uiso 1 1 calc R . .
C19 C 0.1364(3) 0.3010(2) 0.55559(17) 0.0798(13) Uani 1 1 d G . .
H19 H 0.2084 0.2973 0.5778 0.096 Uiso 1 1 calc R . .
C20 C 0.0284(4) 0.2681(2) 0.60039(12) 0.0905(16) Uani 1 1 d G . .
H20 H 0.0282 0.2423 0.6526 0.109 Uiso 1 1 calc R . .
C21 C -0.0793(3) 0.2737(2) 0.56712(16) 0.0869(15) Uani 1 1 d G . .
H21 H -0.1515 0.2517 0.5971 0.104 Uiso 1 1 calc R . .
C22 C -0.0790(2) 0.31222(19) 0.48906(16) 0.0686(11) Uani 1 1 d G . .
H22 H -0.1510 0.3160 0.4668 0.082 Uiso 1 1 calc R . .
C23 C 0.0521(2) 0.06980(14) 0.28571(14) 0.0545(9) Uani 1 1 d G . .
C24 C 0.1239(3) 0.03105(18) 0.34253(17) 0.0684(11) Uani 1 1 d G . .
H24 H 0.2038 0.0466 0.3404 0.082 Uiso 1 1 calc R . .
C25 C 0.0761(4) -0.03091(18) 0.40244(15) 0.0971(18) Uani 1 1 d G . .
H25 H 0.1241 -0.0568 0.4405 0.116 Uiso 1 1 calc R . .
C26 C -0.0434(4) -0.05411(18) 0.40554(19) 0.113(2) Uani 1 1 d G . .
H26 H -0.0753 -0.0956 0.4456 0.136 Uiso 1 1 calc R . .
C27 C -0.1152(3) -0.0154(2) 0.3487(2) 0.104(2) Uani 1 1 d G . .
H27 H -0.1951 -0.0309 0.3508 0.125 Uiso 1 1 calc R . .
C28 C -0.0674(2) 0.04659(19) 0.2888(2) 0.0784(13) Uani 1 1 d G . .
H28 H -0.1154 0.0725 0.2508 0.094 Uiso 1 1 calc R . .
C29 C 0.0667(5) 0.1919(3) 0.0639(2) 0.0683(11) Uani 1 1 d . . .
H29A H 0.1520 0.2080 0.0517 0.082 Uiso 1 1 calc R . .
H29B H 0.0080 0.2421 0.0612 0.082 Uiso 1 1 calc R . .
C30 C 0.0487(8) 0.1389(4) 0.0065(3) 0.136(3) Uani 1 1 d . . .
H30A H 0.1174 0.0956 0.0019 0.205 Uiso 1 1 calc R . .
H30B H 0.0463 0.1728 -0.0445 0.205 Uiso 1 1 calc R . .
H30C H -0.0293 0.1144 0.0251 0.205 Uiso 1 1 calc R . .
C31 C 0.3128(4) 0.0568(2) 0.1530(3) 0.0675(12) Uani 1 1 d . . .
H31A H 0.2470 0.0286 0.1416 0.081 Uiso 1 1 calc R . .
H31B H 0.3570 0.0186 0.1904 0.081 Uiso 1 1 calc R . .
C32 C 0.4016(5) 0.0818(3) 0.0791(3) 0.0946(17) Uani 1 1 d . . .
H32A H 0.3579 0.1214 0.0433 0.142 Uiso 1 1 calc R . .
H32B H 0.4356 0.0336 0.0547 0.142 Uiso 1 1 calc R . .
H32C H 0.4690 0.1068 0.0912 0.142 Uiso 1 1 calc R . .
C33 C 0.1485(5) 0.5134(3) 0.2553(3) 0.0711(12) Uani 1 1 d . . .
H33A H 0.0722 0.5286 0.2327 0.085 Uiso 1 1 calc R . .
H33B H 0.2110 0.4851 0.2183 0.085 Uiso 1 1 calc R . .
C34 C 0.1962(5) 0.5888(3) 0.2679(3) 0.0914(16) Uani 1 1 d . . .
H34A H 0.1326 0.6181 0.3026 0.137 Uiso 1 1 calc R . .
H34B H 0.2168 0.6243 0.2179 0.137 Uiso 1 1 calc R . .
H34C H 0.2704 0.5733 0.2916 0.137 Uiso 1 1 calc R . .
C35 C -0.1597(5) 0.5033(3) 0.3847(3) 0.0868(16) Uani 1 1 d . . .
H35A H -0.1778 0.4806 0.4408 0.104 Uiso 1 1 calc R . .
H35B H -0.0974 0.5425 0.3772 0.104 Uiso 1 1 calc R . .
C36 C -0.2690(5) 0.5443(4) 0.3606(5) 0.116(2) Uani 1 1 d . . .
H36A H -0.2510 0.5667 0.3051 0.173 Uiso 1 1 calc R . .
H36B H -0.3005 0.5888 0.3906 0.173 Uiso 1 1 calc R . .
H36C H -0.3314 0.5057 0.3694 0.173 Uiso 1 1 calc R . .
C100 C -0.3359(2) -0.24052(16) 0.20257(16) 0.0596(10) Uani 1 1 d G . .
C101 C -0.3493(2) -0.29183(17) 0.14995(18) 0.0718(12) Uani 1 1 d G . .
H101 H -0.4282 -0.2938 0.1377 0.086 Uiso 1 1 calc R . .
C102 C -0.2448(3) -0.34012(17) 0.11570(18) 0.0875(16) Uani 1 1 d G . .
H102 H -0.2538 -0.3745 0.0805 0.105 Uiso 1 1 calc R . .
C103 C -0.1268(3) -0.33711(19) 0.1341(2) 0.0912(17) Uani 1 1 d G . .
H103 H -0.0569 -0.3694 0.1111 0.109 Uiso 1 1 calc R . .
C104 C -0.1134(2) -0.2858(2) 0.1867(2) 0.0920(16) Uani 1 1 d G . .
H104 H -0.0345 -0.2838 0.1990 0.110 Uiso 1 1 calc R . .
C105 C -0.2179(3) -0.23751(18) 0.22093(17) 0.0730(12) Uani 1 1 d G . .
H105 H -0.2089 -0.2032 0.2561 0.088 Uiso 1 1 calc R . .
C106 C -0.58851(19) -0.16849(16) 0.20598(14) 0.0522(8) Uani 1 1 d G . .
C107 C -0.5745(2) -0.15187(17) 0.12370(14) 0.0640(10) Uani 1 1 d G . .
H107 H -0.4943 -0.1536 0.0927 0.077 Uiso 1 1 calc R . .
C108 C -0.6805(3) -0.13267(19) 0.08771(13) 0.0768(13) Uani 1 1 d G . .
H108 H -0.6711 -0.1215 0.0327 0.092 Uiso 1 1 calc R . .
C109 C -0.8004(2) -0.13008(19) 0.1340(2) 0.0835(15) Uani 1 1 d G . .
H109 H -0.8713 -0.1172 0.1099 0.100 Uiso 1 1 calc R . .
C110 C -0.81440(18) -0.14671(19) 0.21630(19) 0.0796(14) Uani 1 1 d G . .
H110 H -0.8946 -0.1450 0.2473 0.096 Uiso 1 1 calc R . .
C111 C -0.7085(2) -0.16591(17) 0.25229(12) 0.0628(10) Uani 1 1 d G . .
H111 H -0.7178 -0.1770 0.3073 0.075 Uiso 1 1 calc R . .
C112 C -0.4935(3) -0.24141(18) 0.34069(16) 0.0652(11) Uani 1 1 d G . .
C113 C -0.4581(3) -0.2210(2) 0.4068(2) 0.0986(17) Uani 1 1 d G . .
H113 H -0.4175 -0.1734 0.4019 0.118 Uiso 1 1 calc R . .
C114 C -0.4833(4) -0.2717(3) 0.48004(17) 0.143(3) Uani 1 1 d G . .
H114 H -0.4596 -0.2580 0.5242 0.172 Uiso 1 1 calc R . .
C115 C -0.5439(4) -0.3429(3) 0.48728(17) 0.135(3) Uani 1 1 d G . .
H115 H -0.5608 -0.3768 0.5363 0.162 Uiso 1 1 calc R . .
C116 C -0.5794(3) -0.3633(2) 0.4212(2) 0.106(2) Uani 1 1 d G . .
H116 H -0.6200 -0.4109 0.4261 0.128 Uiso 1 1 calc R . .
C117 C -0.5542(3) -0.31257(19) 0.34792(19) 0.0756(13) Uani 1 1 d G . .
H117 H -0.5779 -0.3263 0.3037 0.091 Uiso 1 1 calc R . .
C118 C -0.4276(3) -0.08692(15) 0.2490(2) 0.0677(11) Uani 1 1 d G . .
C119 C -0.3396(3) -0.0496(2) 0.1881(2) 0.0848(15) Uani 1 1 d G . .
H119 H -0.2930 -0.0803 0.1502 0.102 Uiso 1 1 calc R . .
C120 C -0.3212(4) 0.0335(2) 0.1841(3) 0.117(2) Uani 1 1 d G . .
H120 H -0.2624 0.0584 0.1434 0.140 Uiso 1 1 calc R . .
C121 C -0.3908(5) 0.07927(16) 0.2408(3) 0.137(3) Uani 1 1 d G . .
H121 H -0.3786 0.1349 0.2381 0.165 Uiso 1 1 calc R . .
C122 C -0.4788(4) 0.0420(2) 0.3017(3) 0.130(3) Uani 1 1 d G . .
H122 H -0.5254 0.0726 0.3397 0.155 Uiso 1 1 calc R . .
C123 C -0.4972(3) -0.0411(2) 0.3058(2) 0.0968(18) Uani 1 1 d G . .
H123 H -0.5560 -0.0661 0.3465 0.116 Uiso 1 1 calc R . .
B B -0.4611(4) -0.1844(3) 0.2492(3) 0.0546(10) Uani 1 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 0.04048(8) 0.03508(7) 0.04497(8) -0.01138(5) -0.00708(5) 0.00015(5)
N1 0.0406(14) 0.0415(14) 0.0513(16) -0.0109(12) -0.0121(12) -0.0020(11)
N2 0.0426(15) 0.0414(14) 0.0508(16) -0.0108(12) -0.0092(12) -0.0054(11)
N3 0.0512(17) 0.0495(16) 0.0559(18) -0.0036(13) -0.0154(14) -0.0097(13)
N4 0.0525(17) 0.0551(17) 0.0491(17) -0.0062(14) -0.0083(13) -0.0128(14)
O1 0.084(2) 0.0692(18) 0.075(2) -0.0217(15) -0.0415(17) 0.0188(16)
O2 0.0606(18) 0.079(2) 0.096(2) -0.0216(18) 0.0143(17) -0.0233(16)
O3 0.0728(18) 0.0564(15) 0.0578(16) -0.0142(12) -0.0198(13) -0.0109(13)
O4 0.0522(14) 0.0394(12) 0.0638(16) -0.0183(11) -0.0018(12) 0.0013(10)
O5 0.0677(17) 0.0498(14) 0.0601(16) -0.0170(12) -0.0090(13) -0.0113(12)
O6 0.0575(15) 0.0558(15) 0.0704(17) -0.0309(13) -0.0199(13) 0.0156(12)
P1 0.0502(5) 0.0357(4) 0.0426(4) -0.0102(3) -0.0077(4) -0.0027(3)
P2 0.0471(5) 0.0398(4) 0.0463(5) -0.0133(4) -0.0064(4) 0.0005(3)
C1 0.059(2) 0.0452(18) 0.050(2) -0.0205(15) -0.0105(17) 0.0055(15)
C2 0.054(2) 0.0426(18) 0.062(2) -0.0122(16) -0.0021(17) -0.0027(15)
C3 0.0470(19) 0.0438(18) 0.066(2) -0.0093(16) -0.0172(17) 0.0042(14)
C4 0.0389(17) 0.0429(17) 0.061(2) -0.0087(15) -0.0154(15) 0.0046(13)
C5 0.062(2) 0.053(2) 0.072(3) -0.0020(19) -0.022(2) -0.0091(18)
C6 0.074(3) 0.059(2) 0.109(4) -0.015(3) -0.031(3) -0.017(2)
C7 0.077(3) 0.084(3) 0.084(3) -0.034(3) -0.035(3) 0.001(2)
C8 0.080(3) 0.086(3) 0.057(3) -0.006(2) -0.023(2) -0.001(2)
C9 0.063(2) 0.057(2) 0.061(2) -0.0054(18) -0.0180(19) -0.0032(18)
C10 0.0370(17) 0.056(2) 0.070(2) -0.0193(18) -0.0013(16) -0.0025(15)
C11 0.0360(17) 0.056(2) 0.065(2) -0.0142(18) -0.0057(16) -0.0045(15)
C12 0.066(3) 0.084(3) 0.073(3) -0.005(2) -0.021(2) -0.020(2)
C13 0.093(4) 0.110(4) 0.083(3) -0.019(3) -0.036(3) -0.029(3)
C14 0.071(3) 0.082(3) 0.102(4) -0.025(3) -0.024(3) -0.024(2)
C15 0.061(3) 0.069(3) 0.091(3) -0.012(2) -0.012(2) -0.020(2)
C16 0.050(2) 0.067(2) 0.070(3) -0.013(2) -0.0078(18) -0.0113(18)
C17 0.056(2) 0.0472(18) 0.0448(18) -0.0172(15) -0.0050(15) 0.0020(15)
C18 0.069(3) 0.068(2) 0.061(2) -0.021(2) -0.017(2) -0.005(2)
C19 0.108(4) 0.073(3) 0.065(3) -0.019(2) -0.033(3) 0.003(3)
C20 0.133(5) 0.076(3) 0.061(3) -0.013(2) -0.018(3) 0.000(3)
C21 0.103(4) 0.088(3) 0.061(3) -0.008(2) 0.007(3) -0.015(3)
C22 0.066(3) 0.077(3) 0.058(2) -0.012(2) 0.002(2) -0.009(2)
C23 0.068(2) 0.0385(17) 0.055(2) -0.0133(15) -0.0002(18) -0.0044(16)
C24 0.095(3) 0.055(2) 0.053(2) -0.0069(18) -0.010(2) -0.006(2)
C25 0.158(6) 0.063(3) 0.060(3) 0.000(2) -0.008(3) -0.003(3)
C26 0.152(6) 0.065(3) 0.097(4) -0.007(3) 0.045(4) -0.028(4)
C27 0.095(4) 0.075(3) 0.129(5) -0.010(3) 0.021(4) -0.031(3)
C28 0.069(3) 0.058(2) 0.103(4) -0.007(2) -0.004(3) -0.016(2)
C29 0.093(3) 0.061(2) 0.055(2) -0.0109(19) -0.027(2) -0.003(2)
C30 0.248(9) 0.123(5) 0.063(3) -0.021(3) -0.056(5) -0.056(6)
C31 0.076(3) 0.0412(19) 0.075(3) -0.0217(18) 0.011(2) 0.0083(18)
C32 0.102(4) 0.075(3) 0.089(4) -0.024(3) 0.027(3) 0.003(3)
C33 0.092(3) 0.054(2) 0.067(3) -0.012(2) -0.004(2) -0.021(2)
C34 0.108(4) 0.060(3) 0.106(4) -0.023(3) 0.004(3) -0.029(3)
C35 0.083(3) 0.081(3) 0.104(4) -0.056(3) -0.028(3) 0.033(3)
C36 0.083(4) 0.100(4) 0.181(7) -0.077(4) -0.048(4) 0.038(3)
C100 0.059(2) 0.048(2) 0.062(2) 0.0046(17) 0.0001(18) -0.0010(17)
C101 0.067(3) 0.048(2) 0.092(3) -0.015(2) 0.007(2) -0.0051(19)
C102 0.086(3) 0.055(3) 0.109(4) -0.017(3) 0.011(3) -0.001(2)
C103 0.069(3) 0.074(3) 0.106(4) -0.004(3) 0.016(3) 0.015(2)
C104 0.064(3) 0.098(4) 0.100(4) 0.002(3) -0.011(3) 0.011(3)
C105 0.058(2) 0.079(3) 0.075(3) -0.008(2) -0.008(2) 0.008(2)
C106 0.053(2) 0.0404(17) 0.060(2) -0.0056(15) -0.0059(17) -0.0051(15)
C107 0.072(3) 0.060(2) 0.062(2) -0.0211(19) -0.009(2) -0.0042(19)
C108 0.100(4) 0.068(3) 0.072(3) -0.025(2) -0.031(3) -0.001(2)
C109 0.081(3) 0.069(3) 0.117(4) -0.023(3) -0.049(3) -0.007(2)
C110 0.056(3) 0.070(3) 0.109(4) -0.003(3) -0.014(3) -0.012(2)
C111 0.057(2) 0.059(2) 0.067(3) 0.0014(19) -0.0066(19) -0.0074(18)
C112 0.052(2) 0.075(3) 0.062(2) -0.009(2) -0.0064(18) 0.0115(19)
C113 0.093(4) 0.128(5) 0.069(3) -0.010(3) -0.014(3) 0.002(3)
C114 0.125(6) 0.218(10) 0.074(4) 0.002(5) -0.019(4) -0.009(6)
C115 0.102(5) 0.185(8) 0.078(4) 0.043(5) 0.001(4) 0.012(5)
C116 0.075(3) 0.113(5) 0.101(4) 0.040(4) -0.001(3) -0.003(3)
C117 0.064(3) 0.070(3) 0.079(3) 0.011(2) -0.004(2) -0.002(2)
C118 0.056(2) 0.057(2) 0.096(3) -0.013(2) -0.032(2) 0.0029(19)
C119 0.086(3) 0.064(3) 0.108(4) 0.003(3) -0.032(3) -0.022(2)
C120 0.128(5) 0.076(4) 0.158(7) 0.010(4) -0.060(5) -0.038(4)
C121 0.119(6) 0.074(4) 0.247(11) -0.027(5) -0.089(6) -0.022(4)
C122 0.100(5) 0.090(4) 0.224(9) -0.080(5) -0.061(5) 0.020(4)
C123 0.071(3) 0.074(3) 0.157(6) -0.052(3) -0.027(3) 0.005(2)
B 0.052(2) 0.049(2) 0.059(3) -0.0047(18) -0.0069(19) -0.0018(18)

_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 C1 1.954(4) . ?
Re1 C2 1.959(4) . ?
Re1 N1 2.017(3) . ?
Re1 N2 2.023(3) . ?
Re1 P2 2.4071(8) . ?
Re1 P1 2.4159(8) . ?
N1 N3 1.332(4) . ?
N1 C3 1.505(4) . ?
N2 N4 1.330(4) . ?
N2 C10 1.489(4) . ?
N3 N4 1.308(4) . ?
O1 C1 1.145(4) . ?
O2 C2 1.138(5) . ?
O3 C29 1.445(5) . ?
O3 P1 1.583(3) . ?
O4 C31 1.474(4) . ?
O4 P1 1.576(3) . ?
O5 C33 1.452(5) . ?
O5 P2 1.591(3) . ?
O6 C35 1.476(5) . ?
O6 P2 1.585(3) . ?
P1 C23 1.789(2) . ?
P2 C17 1.789(2) . ?
C3 C4 1.508(5) . ?
C4 C9 1.378(5) . ?
C4 C5 1.386(5) . ?
C5 C6 1.405(6) . ?
C6 C7 1.372(7) . ?
C7 C8 1.366(7) . ?
C8 C9 1.370(6) . ?
C10 C11 1.506(5) . ?
C11 C12 1.373(6) . ?
C11 C16 1.381(6) . ?
C12 C13 1.392(7) . ?
C13 C14 1.358(7) . ?
C14 C15 1.352(7) . ?
C15 C16 1.383(6) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C29 C30 1.493(6) . ?
C31 C32 1.476(6) . ?
C33 C34 1.470(6) . ?
C35 C36 1.385(7) . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C100 B 1.689(5) . ?
C101 C102 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C106 C107 1.3900 . ?
C106 C111 1.3900 . ?
C106 B 1.671(5) . ?
C107 C108 1.3900 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 C111 1.3900 . ?
C112 C113 1.3900 . ?
C112 C117 1.3900 . ?
C112 B 1.692(5) . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
C115 C116 1.3900 . ?
C116 C117 1.3900 . ?
C118 C119 1.3900 . ?
C118 C123 1.3900 . ?
C118 B 1.685(5) . ?
C119 C120 1.3900 . ?
C120 C121 1.3900 . ?
C121 C122 1.3900 . ?
C122 C123 1.3900 . ?

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
C1 Re1 C2 100.01(16) . . ?
C1 Re1 N1 163.51(13) . . ?
C2 Re1 N1 94.21(14) . . ?
C1 Re1 N2 95.13(14) . . ?
C2 Re1 N2 162.37(14) . . ?
N1 Re1 N2 72.39(11) . . ?
C1 Re1 P2 82.77(10) . . ?
C2 Re1 P2 81.47(11) . . ?
N1 Re1 P2 91.17(8) . . ?
N2 Re1 P2 109.55(8) . . ?
C1 Re1 P1 80.01(10) . . ?
C2 Re1 P1 83.29(10) . . ?
N1 Re1 P1 110.15(8) . . ?
N2 Re1 P1 90.54(8) . . ?
P2 Re1 P1 154.60(3) . . ?
N3 N1 C3 109.6(3) . . ?
N3 N1 Re1 120.1(2) . . ?
C3 N1 Re1 130.3(2) . . ?
N4 N2 C10 109.8(3) . . ?
N4 N2 Re1 119.7(2) . . ?
C10 N2 Re1 130.5(2) . . ?
N4 N3 N1 113.6(3) . . ?
N3 N4 N2 114.1(3) . . ?
C29 O3 P1 123.2(3) . . ?
C31 O4 P1 123.1(3) . . ?
C33 O5 P2 121.0(3) . . ?
C35 O6 P2 121.3(3) . . ?
O4 P1 O3 108.38(15) . . ?
O4 P1 C23 107.69(13) . . ?
O3 P1 C23 99.68(14) . . ?
O4 P1 Re1 107.36(9) . . ?
O3 P1 Re1 115.99(11) . . ?
C23 P1 Re1 117.19(10) . . ?
O6 P2 O5 107.12(15) . . ?
O6 P2 C17 106.33(14) . . ?
O5 P2 C17 100.31(14) . . ?
O6 P2 Re1 109.48(10) . . ?
O5 P2 Re1 116.43(10) . . ?
C17 P2 Re1 116.23(9) . . ?
O1 C1 Re1 175.5(4) . . ?
O2 C2 Re1 174.7(4) . . ?
N1 C3 C4 110.9(3) . . ?
C9 C4 C5 118.8(4) . . ?
C9 C4 C3 120.6(3) . . ?
C5 C4 C3 120.6(3) . . ?
C4 C5 C6 119.7(4) . . ?
C7 C6 C5 120.3(4) . . ?
C8 C7 C6 119.0(4) . . ?
C9 C8 C7 121.5(4) . . ?
C8 C9 C4 120.7(4) . . ?
N2 C10 C11 111.0(3) . . ?
C12 C11 C16 118.5(4) . . ?
C12 C11 C10 121.0(4) . . ?
C16 C11 C10 120.4(4) . . ?
C11 C12 C13 119.2(5) . . ?
C14 C13 C12 121.6(5) . . ?
C15 C14 C13 119.4(5) . . ?
C14 C15 C16 120.1(5) . . ?
C15 C16 C11 121.1(4) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 P2 121.53(15) . . ?
C22 C17 P2 118.35(15) . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 P1 119.78(17) . . ?
C28 C23 P1 120.11(17) . . ?
C25 C24 C23 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C23 120.0 . . ?
O3 C29 C30 107.0(4) . . ?
O4 C31 C32 108.6(3) . . ?
O5 C33 C34 109.6(4) . . ?
C36 C35 O6 110.4(4) . . ?
C101 C100 C105 120.0 . . ?
C101 C100 B 121.7(2) . . ?
C105 C100 B 118.2(2) . . ?
C102 C101 C100 120.0 . . ?
C103 C102 C101 120.0 . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C104 C105 C100 120.0 . . ?
C107 C106 C111 120.0 . . ?
C107 C106 B 119.8(2) . . ?
C111 C106 B 120.0(2) . . ?
C106 C107 C108 120.0 . . ?
C109 C108 C107 120.0 . . ?
C108 C109 C110 120.0 . . ?
C111 C110 C109 120.0 . . ?
C110 C111 C106 120.0 . . ?
C113 C112 C117 120.0 . . ?
C113 C112 B 122.4(3) . . ?
C117 C112 B 117.5(3) . . ?
C114 C113 C112 120.0 . . ?
C113 C114 C115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C117 C116 C115 120.0 . . ?
C116 C117 C112 120.0 . . ?
C119 C118 C123 120.0 . . ?
C119 C118 B 120.3(3) . . ?
C123 C118 B 119.5(3) . . ?
C118 C119 C120 120.0 . . ?
C121 C120 C119 120.0 . . ?
C120 C121 C122 120.0 . . ?
C123 C122 C121 120.0 . . ?
C122 C123 C118 120.0 . . ?
C106 B C100 114.9(3) . . ?
C106 B C118 103.2(3) . . ?
C100 B C118 111.0(3) . . ?
C106 B C112 110.1(3) . . ?
C100 B C112 103.8(3) . . ?
C118 B C112 114.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        27.13
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         1.931
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.080