#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_3a
_database_code_depnum_ccdc_archive 'CCDC 783380'
#TrackingRef '1678_web_deposit_cif_file_0_Dr.OlivierBlacque_1278319880.cif'


_chemical_name_systematic        
;
(Acetonitrile)(dichloro)(nitrosyl)bis(tricyclohexylphosphane)rhenium(I)
;
_chemical_formula_moiety         'C38 H69 Cl2 N2 O P2 Re'
_chemical_formula_sum            'C38 H69 Cl2 N2 O P2 Re'
_chemical_formula_weight         889
_chemical_absolute_configuration und

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.5051(1)
_cell_length_b                   16.2268(1)
_cell_length_c                   13.0872(1)
_cell_angle_alpha                90
_cell_angle_beta                 95.074(1)
_cell_angle_gamma                90
_cell_volume                     2010.63(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    40511
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      37.56

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis Software system, Oxford Diffraction Ltd.,
Version 1.171.32.4
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_T_max  0.538

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measurement_device_type  
; Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  50
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_unetI/netI     0.028
_diffrn_reflns_number            63043
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_full        33.14
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             15310
_reflns_number_gt                13893
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.32.4
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.32.4
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.32.4
;
_computing_structure_solution    
; SHELXS97. Program for Crystal Structure solution.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
; SHELXL97. Program for crystal structure refinement.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_molecular_graphics    
; ORTEP-3 for Windows, Version 2.01.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material  
; WinGX -- An integrated system of Windows programs for the solution,
refinment and analysis of single crystal X-ray diffraction data,
Version 1.80.00.
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
SHELXL97. Program for crystal structure refinement.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
PLATON for Windows, Version 1.12.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
;

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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     
'w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+4.7280P] 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_number_reflns         15310
_refine_ls_number_parameters     428
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881: 7417 Friedel pairs'
_refine_ls_abs_structure_Flack   0.521(6)
_refine_diff_density_max         1.974
_refine_diff_density_min         -1.35
_refine_diff_density_rms         0.108

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.506772(12) 0.04678(4) 0.247142(10) 0.01717(3) Uani 1 1 d D . .
P1 P 0.53989(9) 0.14507(6) 0.39502(7) 0.01557(16) Uani 1 1 d . A .
P2 P 0.46340(9) -0.04706(6) 0.09481(7) 0.01734(17) Uani 1 1 d . A .
Cl1 Cl 0.26916(10) 0.01605(7) 0.28795(9) 0.0327(2) Uani 1 1 d . A .
N2 N 0.7091(2) 0.0738(2) 0.2050(2) 0.0259(7) Uani 1 1 d D A .
C1 C 0.8224(3) 0.0884(3) 0.1866(3) 0.0357(9) Uani 1 1 d D . .
C2 C 0.9618(5) 0.1101(4) 0.1665(4) 0.0468(12) Uani 1 1 d . A .
H2A H 0.976 0.168 0.1784 0.061 Uiso 1 1 calc R . .
H2B H 0.9755 0.0975 0.0964 0.061 Uiso 1 1 calc R . .
H2C H 1.0281 0.0794 0.2111 0.061 Uiso 1 1 calc R . .
Cl21 Cl 0.42482(15) 0.16613(9) 0.14925(10) 0.0241(2) Uani 0.747(3) 1 d P A 1
N11 N 0.5837(5) -0.0370(3) 0.3181(4) 0.0236(7) Uani 0.747(3) 1 d P A 1
O11 O 0.6423(6) -0.0918(3) 0.3642(4) 0.0349(8) Uani 0.747(3) 1 d P A 1
Cl22 Cl 0.5926(5) -0.0703(3) 0.3414(4) 0.0241(2) Uani 0.253(3) 1 d P A 2
N12 N 0.4263(15) 0.1305(10) 0.1805(11) 0.0236(7) Uani 0.253(3) 1 d P A 2
O12 O 0.3715(16) 0.1886(10) 0.1277(11) 0.0349(8) Uani 0.253(3) 1 d P A 2
C3 C 0.6504(4) 0.1045(2) 0.5080(3) 0.0189(6) Uani 1 1 d . . .
H3 H 0.661 0.1493 0.5583 0.025 Uiso 1 1 calc R A .
C4 C 0.8001(4) 0.0812(3) 0.4820(3) 0.0256(8) Uani 1 1 d . A .
H4A H 0.7947 0.0361 0.4331 0.033 Uiso 1 1 calc R . .
H4B H 0.8433 0.1279 0.4508 0.033 Uiso 1 1 calc R . .
C5 C 0.8906(4) 0.0554(6) 0.5791(3) 0.0324(13) Uani 1 1 d . . .
H5A H 0.9 0.1015 0.6265 0.042 Uiso 1 1 calc R A .
H5B H 0.9843 0.0403 0.5617 0.042 Uiso 1 1 calc R . .
C6 C 0.8235(5) -0.0179(3) 0.6309(4) 0.0390(11) Uani 1 1 d . A .
H6A H 0.8802 -0.032 0.6937 0.051 Uiso 1 1 calc R . .
H6B H 0.8209 -0.0653 0.5857 0.051 Uiso 1 1 calc R . .
C7 C 0.6720(4) 0.0039(3) 0.6556(3) 0.0313(9) Uani 1 1 d . . .
H7A H 0.6285 -0.0441 0.6838 0.041 Uiso 1 1 calc R A .
H7B H 0.6759 0.0472 0.707 0.041 Uiso 1 1 calc R . .
C8 C 0.5819(4) 0.0328(3) 0.5600(3) 0.0256(11) Uani 1 1 d . A .
H8A H 0.5683 -0.0127 0.5121 0.033 Uiso 1 1 calc R . .
H8B H 0.4898 0.0496 0.5789 0.033 Uiso 1 1 calc R . .
C9 C 0.6161(4) 0.2498(3) 0.3706(3) 0.0268(8) Uani 1 1 d . . .
H9 H 0.5342 0.2823 0.3436 0.035 Uiso 1 1 calc R A .
C10 C 0.6727(5) 0.2964(3) 0.4670(3) 0.0279(8) Uani 1 1 d . A .
H10A H 0.6008 0.2974 0.5152 0.036 Uiso 1 1 calc R . .
H10B H 0.7542 0.2674 0.4992 0.036 Uiso 1 1 calc R . .
C11 C 0.7150(6) 0.3845(3) 0.4435(4) 0.0417(12) Uani 1 1 d . . .
H11A H 0.6302 0.4162 0.4242 0.054 Uiso 1 1 calc R A .
H11B H 0.761 0.4089 0.5053 0.054 Uiso 1 1 calc R . .
C12 C 0.8091(5) 0.3908(3) 0.3619(4) 0.0364(9) Uani 1 1 d . A .
H12A H 0.9007 0.3685 0.386 0.047 Uiso 1 1 calc R . .
H12B H 0.8219 0.4485 0.3454 0.047 Uiso 1 1 calc R . .
C13 C 0.7525(5) 0.3448(3) 0.2643(4) 0.0330(9) Uani 1 1 d . . .
H13A H 0.8234 0.3454 0.2154 0.043 Uiso 1 1 calc R A .
H13B H 0.6692 0.3727 0.2334 0.043 Uiso 1 1 calc R . .
C14 C 0.7148(4) 0.2546(2) 0.2885(3) 0.0287(7) Uani 1 1 d . A .
H14A H 0.6715 0.2286 0.2268 0.037 Uiso 1 1 calc R . .
H14B H 0.8006 0.2246 0.3101 0.037 Uiso 1 1 calc R . .
C15 C 0.3696(4) 0.1691(2) 0.4487(3) 0.0198(7) Uani 1 1 d . . .
H15 H 0.3239 0.1157 0.4566 0.026 Uiso 1 1 calc R A .
C16 C 0.3767(4) 0.2099(3) 0.5568(3) 0.0252(8) Uani 1 1 d . A .
H16A H 0.4416 0.1795 0.6043 0.033 Uiso 1 1 calc R . .
H16B H 0.4109 0.266 0.553 0.033 Uiso 1 1 calc R . .
C17 C 0.2293(5) 0.2096(3) 0.5946(4) 0.0341(11) Uani 1 1 d . . .
H17A H 0.1997 0.153 0.6034 0.044 Uiso 1 1 calc R A .
H17B H 0.2332 0.2363 0.6611 0.044 Uiso 1 1 calc R . .
C18 C 0.1215(4) 0.2526(3) 0.5225(4) 0.0344(10) Uani 1 1 d . A .
H18A H 0.1424 0.3111 0.5219 0.045 Uiso 1 1 calc R . .
H18B H 0.0286 0.2457 0.5466 0.045 Uiso 1 1 calc R . .
C19 C 0.1207(4) 0.2183(4) 0.4132(4) 0.0350(10) Uani 1 1 d . . .
H19A H 0.0843 0.1624 0.4119 0.045 Uiso 1 1 calc R A .
H19B H 0.0579 0.2514 0.3674 0.045 Uiso 1 1 calc R . .
C20 C 0.2670(4) 0.2182(3) 0.3751(3) 0.0264(8) Uani 1 1 d . A .
H20A H 0.3005 0.2744 0.3702 0.034 Uiso 1 1 calc R . .
H20B H 0.2627 0.1938 0.3072 0.034 Uiso 1 1 calc R . .
C21 C 0.6314(4) -0.0754(2) 0.0398(3) 0.0196(7) Uani 1 1 d . . .
H21 H 0.6812 -0.0231 0.0328 0.025 Uiso 1 1 calc R A .
C22 C 0.7293(4) -0.1268(3) 0.1139(3) 0.0306(9) Uani 1 1 d . A .
H22A H 0.6912 -0.182 0.1191 0.04 Uiso 1 1 calc R . .
H22B H 0.7354 -0.102 0.1816 0.04 Uiso 1 1 calc R . .
C23 C 0.8769(5) -0.1314(4) 0.0757(4) 0.0437(13) Uani 1 1 d . . .
H23A H 0.9179 -0.0766 0.077 0.057 Uiso 1 1 calc R A .
H23B H 0.9367 -0.166 0.1217 0.057 Uiso 1 1 calc R . .
C24 C 0.8736(5) -0.1658(4) -0.0324(4) 0.0419(12) Uani 1 1 d . A .
H24A H 0.8437 -0.223 -0.0323 0.055 Uiso 1 1 calc R . .
H24B H 0.9679 -0.1639 -0.0552 0.055 Uiso 1 1 calc R . .
C25 C 0.7732(5) -0.1171(3) -0.1066(3) 0.0308(9) Uani 1 1 d . . .
H25A H 0.768 -0.1426 -0.1739 0.04 Uiso 1 1 calc R A .
H25B H 0.8084 -0.0614 -0.1128 0.04 Uiso 1 1 calc R . .
C26 C 0.6231(4) -0.1145(3) -0.0673(3) 0.0267(8) Uani 1 1 d . A .
H26A H 0.56 -0.0826 -0.1143 0.035 Uiso 1 1 calc R . .
H26B H 0.5858 -0.17 -0.0644 0.035 Uiso 1 1 calc R . .
C27 C 0.3621(5) -0.1420(3) 0.1188(3) 0.0278(8) Uani 1 1 d . . .
H27 H 0.2652 -0.1212 0.1183 0.036 Uiso 1 1 calc R A .
C28 C 0.3493(5) -0.2058(3) 0.0334(3) 0.0316(9) Uani 1 1 d . A .
H28A H 0.3219 -0.1785 -0.0312 0.041 Uiso 1 1 calc R . .
H28B H 0.4408 -0.2312 0.0282 0.041 Uiso 1 1 calc R . .
C29 C 0.2431(6) -0.2720(3) 0.0508(4) 0.0453(13) Uani 1 1 d . . .
H29A H 0.1492 -0.2485 0.0397 0.059 Uiso 1 1 calc R A .
H29B H 0.2505 -0.3149 0 0.059 Uiso 1 1 calc R . .
C30 C 0.2590(5) -0.3106(3) 0.1553(4) 0.0384(10) Uani 1 1 d . A .
H30A H 0.3434 -0.3445 0.1619 0.05 Uiso 1 1 calc R . .
H30B H 0.1784 -0.3458 0.1639 0.05 Uiso 1 1 calc R . .
C31 C 0.2694(5) -0.2452(3) 0.2378(3) 0.0332(9) Uani 1 1 d . . .
H31A H 0.2886 -0.2714 0.3041 0.043 Uiso 1 1 calc R A .
H31B H 0.1793 -0.2171 0.2375 0.043 Uiso 1 1 calc R . .
C32 C 0.3853(5) -0.1815(3) 0.2232(3) 0.0363(9) Uani 1 1 d . A .
H32A H 0.3846 -0.1395 0.2758 0.047 Uiso 1 1 calc R . .
H32B H 0.4769 -0.2084 0.2301 0.047 Uiso 1 1 calc R . .
C33 C 0.3544(4) -0.0054(3) -0.0184(3) 0.0214(7) Uani 1 1 d . . .
H33 H 0.3408 -0.051 -0.0674 0.028 Uiso 1 1 calc R A .
C34 C 0.4259(4) 0.0641(2) -0.0745(3) 0.0243(9) Uani 1 1 d . A .
H34A H 0.5181 0.0459 -0.0917 0.032 Uiso 1 1 calc R . .
H34B H 0.4391 0.1116 -0.0298 0.032 Uiso 1 1 calc R . .
C35 C 0.3352(5) 0.0884(3) -0.1730(4) 0.0353(10) Uani 1 1 d . . .
H35A H 0.3797 0.1338 -0.206 0.046 Uiso 1 1 calc R A .
H35B H 0.3288 0.0421 -0.2202 0.046 Uiso 1 1 calc R . .
C36 C 0.1870(5) 0.1137(4) -0.1489(4) 0.0424(12) Uani 1 1 d . A .
H36A H 0.1929 0.1635 -0.1076 0.055 Uiso 1 1 calc R . .
H36B H 0.1303 0.1259 -0.2123 0.055 Uiso 1 1 calc R . .
C37 C 0.1167(3) 0.0474(8) -0.0924(3) 0.0348(8) Uani 1 1 d . . .
H37A H 0.1006 -0.0002 -0.1368 0.045 Uiso 1 1 calc R A .
H37B H 0.0256 0.067 -0.0746 0.045 Uiso 1 1 calc R . .
C38 C 0.2064(4) 0.0215(3) 0.0058(3) 0.0278(8) Uani 1 1 d . A .
H38A H 0.2141 0.0673 0.0535 0.036 Uiso 1 1 calc R . .
H38B H 0.1603 -0.0237 0.0381 0.036 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 0.01825(4) 0.01597(4) 0.01692(4) 0.00119(7) -0.00048(3) -0.00203(9)
P1 0.0144(3) 0.0165(4) 0.0161(4) -0.0023(3) 0.0027(3) -0.0015(3)
P2 0.0184(4) 0.0171(4) 0.0167(4) 0.0003(3) 0.0024(3) 0.0000(3)
Cl1 0.0276(4) 0.0313(5) 0.0386(5) -0.0053(4) 0.0002(4) -0.0023(3)
N2 0.053(2) 0.0158(13) 0.0087(11) -0.0022(10) 0.0027(12) 0.0090(13)
C1 0.038(2) 0.036(2) 0.032(2) -0.0049(16) -0.0068(17) 0.0085(17)
C2 0.028(2) 0.061(3) 0.052(3) -0.004(2) 0.0067(19) -0.002(2)
Cl21 0.0313(6) 0.0202(5) 0.0202(5) 0.0011(4) -0.0009(4) 0.0042(4)
N11 0.0351(19) 0.0160(15) 0.0199(16) 0.0007(13) 0.0039(13) -0.0054(14)
O11 0.044(2) 0.0306(18) 0.0282(18) -0.0030(14) -0.0088(16) 0.0125(16)
Cl22 0.0313(6) 0.0202(5) 0.0202(5) 0.0011(4) -0.0009(4) 0.0042(4)
N12 0.0351(19) 0.0160(15) 0.0199(16) 0.0007(13) 0.0039(13) -0.0054(14)
O12 0.044(2) 0.0306(18) 0.0282(18) -0.0030(14) -0.0088(16) 0.0125(16)
C3 0.0176(14) 0.0181(17) 0.0208(16) -0.0013(13) 0.0003(12) -0.0001(12)
C4 0.0148(14) 0.033(2) 0.0292(19) 0.0010(15) 0.0009(13) 0.0029(13)
C5 0.0191(13) 0.034(4) 0.043(2) 0.008(2) -0.0050(13) 0.0006(18)
C6 0.031(2) 0.039(3) 0.046(3) 0.012(2) -0.0012(19) 0.0087(18)
C7 0.0324(19) 0.033(2) 0.0280(19) 0.0071(17) -0.0015(16) -0.0003(16)
C8 0.0182(12) 0.032(3) 0.0259(15) 0.0019(15) 0.0009(11) 0.0016(14)
C9 0.0331(18) 0.0210(18) 0.0262(18) -0.0022(14) 0.0023(15) -0.0089(14)
C10 0.0310(18) 0.029(2) 0.0239(18) -0.0049(16) 0.0059(15) -0.0082(15)
C11 0.052(3) 0.025(2) 0.049(3) -0.013(2) 0.009(2) -0.012(2)
C12 0.042(2) 0.0209(18) 0.045(3) -0.0020(17) -0.004(2) -0.0078(16)
C13 0.044(2) 0.024(2) 0.031(2) 0.0072(16) 0.0026(18) -0.0101(17)
C14 0.0349(19) 0.0250(17) 0.0262(17) 0.0002(14) 0.0023(14) -0.0034(14)
C15 0.0190(14) 0.0186(16) 0.0227(16) -0.0022(13) 0.0065(12) 0.0022(12)
C16 0.0222(17) 0.029(2) 0.0252(18) -0.0058(15) 0.0045(14) 0.0006(14)
C17 0.029(2) 0.041(3) 0.036(2) -0.006(2) 0.0255(19) -0.0029(18)
C18 0.0224(17) 0.044(3) 0.037(2) -0.003(2) 0.0068(16) 0.0094(16)
C19 0.0219(17) 0.049(3) 0.034(2) -0.004(2) 0.0011(15) 0.0103(17)
C20 0.0237(16) 0.032(2) 0.0235(18) 0.0022(15) 0.0032(14) 0.0105(15)
C21 0.0199(14) 0.0221(18) 0.0167(15) 0.0012(13) 0.0020(12) 0.0040(12)
C22 0.0301(19) 0.040(3) 0.0224(18) 0.0010(17) 0.0045(15) 0.0118(17)
C23 0.027(2) 0.066(4) 0.038(2) 0.000(2) 0.0019(18) 0.020(2)
C24 0.034(2) 0.052(3) 0.042(3) -0.002(2) 0.013(2) 0.016(2)
C25 0.033(2) 0.040(3) 0.0195(17) 0.0040(17) -0.0016(15) 0.0137(18)
C26 0.0284(18) 0.029(2) 0.0231(18) -0.0044(15) 0.0076(15) 0.0022(15)
C27 0.040(2) 0.0241(19) 0.0196(16) -0.0002(14) 0.0051(15) -0.0110(16)
C28 0.048(2) 0.024(2) 0.0235(18) -0.0076(16) 0.0066(17) -0.0113(17)
C29 0.067(3) 0.031(2) 0.036(2) -0.0025(19) -0.004(2) -0.024(2)
C30 0.043(2) 0.026(2) 0.046(3) 0.0053(18) 0.005(2) -0.0037(17)
C31 0.039(2) 0.034(2) 0.026(2) 0.0075(17) 0.0027(17) -0.0078(18)
C32 0.053(3) 0.0251(18) 0.0300(19) 0.0045(15) -0.0038(18) -0.0053(17)
C33 0.0190(14) 0.0224(18) 0.0225(17) 0.0006(14) 0.0003(13) -0.0012(12)
C34 0.0256(15) 0.021(3) 0.0270(17) 0.0013(13) 0.0036(13) -0.0031(12)
C35 0.036(2) 0.037(3) 0.033(2) 0.0132(19) 0.0007(17) 0.0043(18)
C36 0.034(2) 0.043(3) 0.049(3) 0.016(2) -0.001(2) 0.0088(19)
C37 0.0236(13) 0.042(2) 0.0372(18) 0.005(4) -0.0054(12) 0.007(3)
C38 0.0224(15) 0.030(2) 0.0310(19) -0.0016(15) 0.0023(14) -0.0004(13)


#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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 N12 1.753(17) . ?
Re1 N11 1.768(6) . ?
Re1 N2 2.0935(17) . ?
Re1 Cl22 2.370(6) . ?
Re1 Cl21 2.4129(17) . ?
Re1 Cl1 2.4183(10) . ?
Re1 P1 2.5062(11) . ?
Re1 P2 2.5134(12) . ?
P1 C3 1.857(4) . ?
P1 C15 1.861(3) . ?
P1 C9 1.886(4) . ?
P2 C33 1.858(4) . ?
P2 C27 1.858(4) . ?
P2 C21 1.866(3) . ?
N2 C1 1.149(4) . ?
C1 C2 1.417(5) . ?
C2 H2A 0.96 . ?
C2 H2B 0.96 . ?
C2 H2C 0.96 . ?
N11 O11 1.185(8) . ?
N12 O12 1.25(2) . ?
C3 C8 1.524(6) . ?
C3 C4 1.538(5) . ?
C3 H3 0.98 . ?
C4 C5 1.529(6) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C5 C6 1.536(10) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C6 C7 1.545(6) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 C8 1.526(6) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 C14 1.490(5) . ?
C9 C10 1.527(6) . ?
C9 H9 0.98 . ?
C10 C11 1.524(7) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 C12 1.456(7) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 C13 1.535(6) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 C14 1.545(6) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 C20 1.532(5) . ?
C15 C16 1.558(5) . ?
C15 H15 0.98 . ?
C16 C17 1.527(6) . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C17 C18 1.503(7) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 C19 1.534(7) . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 C20 1.519(5) . ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C22 1.531(6) . ?
C21 C26 1.534(5) . ?
C21 H21 0.98 . ?
C22 C23 1.532(6) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 C24 1.518(7) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 C25 1.521(7) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.559(6) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 C32 1.508(6) . ?
C27 C28 1.521(6) . ?
C27 H27 0.98 . ?
C28 C29 1.504(6) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.500(7) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 C31 1.511(7) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C31 C32 1.535(6) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 C38 1.533(5) . ?
C33 C34 1.537(5) . ?
C33 H33 0.98 . ?
C34 C35 1.538(6) . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
C35 C36 1.527(7) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C36 C37 1.496(11) . ?
C36 H36A 0.97 . ?
C36 H36B 0.97 . ?
C37 C38 1.536(6) . ?
C37 H37A 0.97 . ?
C37 H37B 0.97 . ?
C38 H38A 0.97 . ?
C38 H38B 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
N12 Re1 N11 177.8(5) . . ?
N12 Re1 N2 94.4(4) . . ?
N11 Re1 N2 87.31(17) . . ?
N12 Re1 Cl22 174.2(5) . . ?
N11 Re1 Cl22 4.4(2) . . ?
N2 Re1 Cl22 91.34(14) . . ?
N12 Re1 Cl21 7.1(4) . . ?
N11 Re1 Cl21 174.43(15) . . ?
N2 Re1 Cl21 87.29(10) . . ?
Cl22 Re1 Cl21 178.59(12) . . ?
N12 Re1 Cl1 84.0(4) . . ?
N11 Re1 Cl1 94.37(15) . . ?
N2 Re1 Cl1 177.46(10) . . ?
Cl22 Re1 Cl1 90.29(11) . . ?
Cl21 Re1 Cl1 91.08(5) . . ?
N12 Re1 P1 84.8(5) . . ?
N11 Re1 P1 93.79(15) . . ?
N2 Re1 P1 90.84(9) . . ?
Cl22 Re1 P1 95.40(10) . . ?
Cl21 Re1 P1 84.94(5) . . ?
Cl1 Re1 P1 90.95(3) . . ?
N12 Re1 P2 92.4(5) . . ?
N11 Re1 P2 88.96(16) . . ?
N2 Re1 P2 90.45(9) . . ?
Cl22 Re1 P2 87.26(12) . . ?
Cl21 Re1 P2 92.44(4) . . ?
Cl1 Re1 P2 87.67(4) . . ?
P1 Re1 P2 177.02(5) . . ?
C3 P1 C15 102.93(17) . . ?
C3 P1 C9 104.81(18) . . ?
C15 P1 C9 103.57(18) . . ?
C3 P1 Re1 114.37(13) . . ?
C15 P1 Re1 111.76(13) . . ?
C9 P1 Re1 117.81(13) . . ?
C33 P2 C27 100.09(19) . . ?
C33 P2 C21 102.57(16) . . ?
C27 P2 C21 109.6(2) . . ?
C33 P2 Re1 116.92(14) . . ?
C27 P2 Re1 114.79(13) . . ?
C21 P2 Re1 111.70(13) . . ?
C1 N2 Re1 176.8(3) . . ?
N2 C1 C2 177.2(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O11 N11 Re1 176.4(5) . . ?
O12 N12 Re1 176.3(12) . . ?
C8 C3 C4 110.6(3) . . ?
C8 C3 P1 113.1(2) . . ?
C4 C3 P1 112.4(3) . . ?
C8 C3 H3 106.8 . . ?
C4 C3 H3 106.8 . . ?
P1 C3 H3 106.8 . . ?
C5 C4 C3 110.3(3) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 110.7(4) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C7 110.3(4) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 111.4(4) . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108 . . ?
C3 C8 C7 111.7(3) . . ?
C3 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C3 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C14 C9 C10 111.8(3) . . ?
C14 C9 P1 116.5(3) . . ?
C10 C9 P1 114.8(3) . . ?
C14 C9 H9 104 . . ?
C10 C9 H9 104 . . ?
P1 C9 H9 104 . . ?
C11 C10 C9 112.2(4) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 113.8(4) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 112.5(4) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 111.2(4) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108 . . ?
C9 C14 C13 111.7(3) . . ?
C9 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C9 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C20 C15 C16 108.9(3) . . ?
C20 C15 P1 113.5(3) . . ?
C16 C15 P1 117.5(3) . . ?
C20 C15 H15 105.2 . . ?
C16 C15 H15 105.2 . . ?
P1 C15 H15 105.2 . . ?
C17 C16 C15 109.0(3) . . ?
C17 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C18 C17 C16 112.9(4) . . ?
C18 C17 H17A 109 . . ?
C16 C17 H17A 109 . . ?
C18 C17 H17B 109 . . ?
C16 C17 H17B 109 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 111.3(4) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108 . . ?
C20 C19 C18 112.2(4) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C15 110.2(3) . . ?
C19 C20 H20A 109.6 . . ?
C15 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C15 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C26 109.4(3) . . ?
C22 C21 P2 112.5(2) . . ?
C26 C21 P2 118.6(3) . . ?
C22 C21 H21 105 . . ?
C26 C21 H21 105 . . ?
P2 C21 H21 105 . . ?
C21 C22 C23 110.0(4) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 112.2(4) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 111.3(4) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108 . . ?
C24 C25 C26 110.1(4) . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
C21 C26 C25 109.8(3) . . ?
C21 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C21 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C32 C27 C28 111.8(4) . . ?
C32 C27 P2 118.0(3) . . ?
C28 C27 P2 116.7(3) . . ?
C32 C27 H27 102.4 . . ?
C28 C27 H27 102.4 . . ?
P2 C27 H27 102.4 . . ?
C29 C28 C27 112.7(4) . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 114.9(4) . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 C31 110.7(4) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 112.7(4) . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C27 C32 C31 110.5(4) . . ?
C27 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C27 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C38 C33 C34 110.0(3) . . ?
C38 C33 P2 113.4(3) . . ?
C34 C33 P2 114.2(3) . . ?
C38 C33 H33 106.2 . . ?
C34 C33 H33 106.2 . . ?
P2 C33 H33 106.2 . . ?
C33 C34 C35 110.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 110.8(4) . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C37 C36 C35 111.6(5) . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108 . . ?
C36 C37 C38 111.8(5) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C33 C38 C37 110.9(3) . . ?
C33 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108 . . ?


data_3c
_database_code_depnum_ccdc_archive 'CCDC 783381'
#TrackingRef '1678_web_deposit_cif_file_0_Dr.OlivierBlacque_1278319880.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(Acetonitrile)(dichloro)(nitrosyl)bis[tri(4-methylphenyl)]rhenium(I)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H45 Cl2 N2 O P2 Re'
_chemical_formula_sum            'C44 H45 Cl2 N2 O P2 Re'
_chemical_formula_weight         936.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.8035(4)
_cell_length_b                   12.5280(5)
_cell_length_c                   15.6262(6)
_cell_angle_alpha                79.631(3)
_cell_angle_beta                 86.029(3)
_cell_angle_gamma                75.399(3)
_cell_volume                     2012.59(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    16474
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      32.62

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    3.268
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis Software system, Oxford Diffraction Ltd.,
Version 1.171.32.4
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  15
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35112
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         30.51
_reflns_number_total             12287
_reflns_number_gt                8670
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.32.4
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.32.4
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.32.4
;
_computing_structure_solution    
; SHELXS97. Program for Crystal Structure solution.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
; SHELXL97. Program for crystal structure refinement.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_molecular_graphics    
; ORTEP-3 for Windows, Version 2.01.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material  
; WinGX -- An integrated system of Windows programs for the solution,
refinment and analysis of single crystal X-ray diffraction data,
Version 1.80.00.
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
SHELXL97. Program for crystal structure refinement.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
PLATON for Windows, Version 1.12.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
;

_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     
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^] 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         12287
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_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 0.728824(12) 0.906895(12) 0.722675(8) 0.02123(5) Uani 1 1 d . . .
Cl1 Cl 0.68690(9) 0.86598(8) 0.87731(5) 0.0354(2) Uani 1 1 d . A .
Cl21 Cl 0.9486(2) 0.8168(2) 0.71938(16) 0.0218(4) Uani 0.5007(12) 1 d P A 1
N11 N 0.8987(7) 0.8358(7) 0.7248(5) 0.0269(14) Uani 0.5007(12) 1 d P A 1
O11 O 1.0023(6) 0.7972(6) 0.7281(5) 0.0396(15) Uani 0.5007(12) 1 d P A 1
Cl22 Cl 0.5155(2) 1.0141(2) 0.68925(16) 0.0218(4) Uani 0.4993(12) 1 d P A 2
N12 N 0.5595(7) 0.9871(7) 0.7059(5) 0.0269(14) Uani 0.4993(12) 1 d P A 2
O12 O 0.4650(6) 1.0341(7) 0.6931(5) 0.0396(15) Uani 0.4993(12) 1 d P A 2
P1 P 0.78781(8) 1.07558(7) 0.74900(5) 0.01886(17) Uani 1 1 d . A .
P2 P 0.68954(8) 0.72549(7) 0.70560(5) 0.01984(18) Uani 1 1 d . A .
N2 N 0.7482(3) 0.9490(3) 0.58865(18) 0.0273(6) Uani 1 1 d . A .
C1 C 0.7464(3) 0.9772(3) 0.5162(2) 0.0322(8) Uani 1 1 d . . .
C2 C 0.7439(4) 1.0156(4) 0.4231(2) 0.0474(11) Uani 1 1 d . A .
H2A H 0.8020 1.0630 0.4072 0.062 Uiso 1 1 calc R . .
H2B H 0.6588 1.0570 0.4069 0.062 Uiso 1 1 calc R . .
H2C H 0.7691 0.9524 0.3935 0.062 Uiso 1 1 calc R . .
C3 C 0.9465(3) 1.0436(3) 0.7962(2) 0.0218(7) Uani 1 1 d . . .
C4 C 1.0458(3) 1.0886(3) 0.7587(2) 0.0261(7) Uani 1 1 d . A .
H4 H 1.0343 1.1369 0.7057 0.034 Uiso 1 1 calc R . .
C5 C 1.1632(3) 1.0623(3) 0.7995(2) 0.0282(8) Uani 1 1 d . . .
H5 H 1.2291 1.0927 0.7727 0.037 Uiso 1 1 calc R A .
C6 C 1.1835(3) 0.9925(3) 0.8786(2) 0.0260(7) Uani 1 1 d . A .
C7 C 1.0840(3) 0.9458(3) 0.9153(2) 0.0299(8) Uani 1 1 d . . .
H7 H 1.0958 0.8972 0.9683 0.039 Uiso 1 1 calc R A .
C8 C 0.9686(3) 0.9699(3) 0.8750(2) 0.0279(8) Uani 1 1 d . A .
H8 H 0.9043 0.9366 0.9007 0.036 Uiso 1 1 calc R . .
C9 C 1.3088(3) 0.9688(4) 0.9235(2) 0.0379(9) Uani 1 1 d . . .
H9A H 1.3017 1.0188 0.9645 0.049 Uiso 1 1 calc R A .
H9B H 1.3751 0.9797 0.8811 0.049 Uiso 1 1 calc R . .
H9C H 1.3294 0.8929 0.9536 0.049 Uiso 1 1 calc R . .
C10 C 0.6879(3) 1.1605(3) 0.82414(19) 0.0213(7) Uani 1 1 d . . .
C11 C 0.5667(3) 1.1483(3) 0.8497(2) 0.0255(7) Uani 1 1 d . A .
H11 H 0.5344 1.0956 0.8292 0.033 Uiso 1 1 calc R . .
C12 C 0.4923(3) 1.2149(3) 0.9062(2) 0.0252(7) Uani 1 1 d . . .
H12 H 0.4103 1.2067 0.9225 0.033 Uiso 1 1 calc R A .
C13 C 0.5382(3) 1.2928(3) 0.9384(2) 0.0250(7) Uani 1 1 d . A .
C14 C 0.6603(3) 1.3041(3) 0.9127(2) 0.0298(8) Uani 1 1 d . . .
H14 H 0.6930 1.3562 0.9335 0.039 Uiso 1 1 calc R A .
C15 C 0.7337(3) 1.2388(3) 0.8567(2) 0.0267(8) Uani 1 1 d . A .
H15 H 0.8155 1.2474 0.8404 0.035 Uiso 1 1 calc R . .
C16 C 0.4586(4) 1.3608(3) 1.0014(2) 0.0377(9) Uani 1 1 d . . .
H16A H 0.4041 1.4268 0.9698 0.049 Uiso 1 1 calc R A .
H16B H 0.5137 1.3819 1.0374 0.049 Uiso 1 1 calc R . .
H16C H 0.4072 1.3171 1.0372 0.049 Uiso 1 1 calc R . .
C17 C 0.7999(3) 1.1764(3) 0.65068(19) 0.0217(7) Uani 1 1 d . . .
C18 C 0.7296(3) 1.2865(3) 0.6380(2) 0.0276(8) Uani 1 1 d . A .
H18 H 0.6760 1.3133 0.6827 0.036 Uiso 1 1 calc R . .
C19 C 0.7376(3) 1.3577(3) 0.5597(2) 0.0329(8) Uani 1 1 d . . .
H19 H 0.6892 1.4313 0.5526 0.043 Uiso 1 1 calc R A .
C20 C 0.8171(3) 1.3202(3) 0.4921(2) 0.0315(8) Uani 1 1 d . A .
C21 C 0.8884(3) 1.2112(3) 0.5048(2) 0.0292(8) Uani 1 1 d . . .
H21 H 0.9428 1.1850 0.4603 0.038 Uiso 1 1 calc R A .
C22 C 0.8807(3) 1.1397(3) 0.5825(2) 0.0249(7) Uani 1 1 d . A .
H22 H 0.9299 1.0664 0.5895 0.032 Uiso 1 1 calc R . .
C23 C 0.8224(4) 1.3979(4) 0.4062(2) 0.0495(11) Uani 1 1 d . . .
H23A H 0.7375 1.4283 0.3846 0.064 Uiso 1 1 calc R A .
H23B H 0.8747 1.3569 0.3649 0.064 Uiso 1 1 calc R . .
H23C H 0.8584 1.4577 0.4148 0.064 Uiso 1 1 calc R . .
C24 C 0.8097(3) 0.6037(3) 0.7572(2) 0.0218(7) Uani 1 1 d . . .
C25 C 0.8296(3) 0.5983(3) 0.8450(2) 0.0287(8) Uani 1 1 d . A .
H25 H 0.7903 0.6584 0.8727 0.037 Uiso 1 1 calc R . .
C26 C 0.9083(3) 0.5032(3) 0.8914(2) 0.0304(8) Uani 1 1 d . . .
H26 H 0.9200 0.5008 0.9502 0.040 Uiso 1 1 calc R A .
C27 C 0.9693(3) 0.4124(3) 0.8533(2) 0.0280(8) Uani 1 1 d . A .
C28 C 0.9494(3) 0.4186(3) 0.7650(2) 0.0332(8) Uani 1 1 d . . .
H28 H 0.9902 0.3590 0.7372 0.043 Uiso 1 1 calc R A .
C29 C 0.8697(3) 0.5121(3) 0.7183(2) 0.0304(8) Uani 1 1 d . A .
H29 H 0.8562 0.5136 0.6599 0.039 Uiso 1 1 calc R . .
C30 C 1.0565(4) 0.3107(3) 0.9055(3) 0.0455(10) Uani 1 1 d . . .
H30A H 1.0518 0.2446 0.8843 0.059 Uiso 1 1 calc R A .
H30B H 1.0299 0.3048 0.9658 0.059 Uiso 1 1 calc R . .
H30C H 1.1430 0.3185 0.8996 0.059 Uiso 1 1 calc R . .
C31 C 0.5419(3) 0.6868(3) 0.74851(19) 0.0219(7) Uani 1 1 d . . .
C32 C 0.4330(3) 0.7658(3) 0.7683(2) 0.0317(8) Uani 1 1 d . A .
H32 H 0.4348 0.8406 0.7621 0.041 Uiso 1 1 calc R . .
C33 C 0.3213(3) 0.7332(3) 0.7974(2) 0.0349(9) Uani 1 1 d . . .
H33 H 0.2484 0.7872 0.8088 0.045 Uiso 1 1 calc R A .
C34 C 0.3162(3) 0.6227(3) 0.8096(2) 0.0297(8) Uani 1 1 d . A .
C35 C 0.4248(3) 0.5443(3) 0.7893(2) 0.0306(8) Uani 1 1 d . . .
H35 H 0.4226 0.4695 0.7958 0.040 Uiso 1 1 calc R A .
C36 C 0.5365(3) 0.5751(3) 0.7596(2) 0.0284(8) Uani 1 1 d . A .
H36 H 0.6085 0.5210 0.7470 0.037 Uiso 1 1 calc R . .
C37 C 0.1956(3) 0.5886(4) 0.8447(3) 0.0448(11) Uani 1 1 d . . .
H37A H 0.1241 0.6348 0.8116 0.058 Uiso 1 1 calc R A .
H37B H 0.1821 0.5977 0.9046 0.058 Uiso 1 1 calc R . .
H37C H 0.2039 0.5117 0.8403 0.058 Uiso 1 1 calc R . .
C38 C 0.6915(3) 0.7091(3) 0.59170(19) 0.0229(7) Uani 1 1 d . . .
C39 C 0.5797(3) 0.7112(3) 0.5507(2) 0.0334(9) Uani 1 1 d . A .
H39 H 0.5034 0.7149 0.5829 0.043 Uiso 1 1 calc R . .
C40 C 0.5819(4) 0.7080(4) 0.4628(2) 0.0412(10) Uani 1 1 d . . .
H40 H 0.5060 0.7118 0.4364 0.054 Uiso 1 1 calc R A .
C41 C 0.6936(4) 0.6992(3) 0.4126(2) 0.0313(8) Uani 1 1 d . A .
C42 C 0.8051(3) 0.6966(3) 0.4535(2) 0.0328(8) Uani 1 1 d . . .
H42 H 0.8817 0.6906 0.4215 0.043 Uiso 1 1 calc R A .
C43 C 0.8034(3) 0.7030(3) 0.5410(2) 0.0313(8) Uani 1 1 d . A .
H43 H 0.8786 0.7031 0.5665 0.041 Uiso 1 1 calc R . .
C44 C 0.6929(4) 0.6939(4) 0.3166(2) 0.0422(10) Uani 1 1 d . . .
H44A H 0.6686 0.6274 0.3094 0.055 Uiso 1 1 calc R A .
H44B H 0.7768 0.6924 0.2914 0.055 Uiso 1 1 calc R . .
H44C H 0.6327 0.7585 0.2880 0.055 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 0.02472(7) 0.02062(8) 0.02082(7) -0.00514(5) -0.00049(5) -0.00890(5)
Cl1 0.0574(6) 0.0304(5) 0.0238(4) -0.0077(4) 0.0115(4) -0.0215(5)
Cl21 0.0106(12) 0.0211(11) 0.0329(8) -0.0059(7) -0.0063(9) 0.0001(10)
N11 0.023(4) 0.018(3) 0.040(3) -0.011(2) -0.008(2) 0.000(3)
O11 0.031(3) 0.038(3) 0.051(3) -0.014(2) -0.007(3) -0.005(3)
Cl22 0.0106(12) 0.0211(11) 0.0329(8) -0.0059(7) -0.0063(9) 0.0001(10)
N12 0.023(4) 0.018(3) 0.040(3) -0.011(2) -0.008(2) 0.000(3)
O12 0.031(3) 0.038(3) 0.051(3) -0.014(2) -0.007(3) -0.005(3)
P1 0.0211(4) 0.0192(5) 0.0192(4) -0.0053(3) 0.0007(3) -0.0092(3)
P2 0.0223(4) 0.0191(5) 0.0212(4) -0.0065(3) 0.0021(3) -0.0092(4)
N2 0.0316(16) 0.0264(18) 0.0285(16) -0.0081(13) -0.0056(12) -0.0117(13)
C1 0.030(2) 0.038(2) 0.031(2) -0.0084(17) -0.0061(15) -0.0093(17)
C2 0.053(3) 0.068(3) 0.0245(19) -0.004(2) -0.0057(18) -0.021(2)
C3 0.0216(16) 0.0225(19) 0.0250(16) -0.0101(14) 0.0012(13) -0.0081(14)
C4 0.0288(18) 0.027(2) 0.0253(16) -0.0001(15) -0.0004(14) -0.0140(15)
C5 0.0205(17) 0.032(2) 0.0338(18) -0.0056(16) 0.0013(14) -0.0110(15)
C6 0.0236(17) 0.028(2) 0.0276(17) -0.0110(15) -0.0038(13) -0.0030(15)
C7 0.0316(19) 0.032(2) 0.0246(17) 0.0008(15) -0.0028(14) -0.0086(16)
C8 0.0269(18) 0.033(2) 0.0257(17) -0.0009(15) 0.0025(14) -0.0138(16)
C9 0.033(2) 0.045(3) 0.036(2) -0.0023(19) -0.0084(16) -0.0117(18)
C10 0.0219(16) 0.0200(19) 0.0216(15) -0.0021(13) -0.0012(13) -0.0051(14)
C11 0.0265(18) 0.025(2) 0.0276(17) -0.0063(15) -0.0015(14) -0.0092(15)
C12 0.0235(17) 0.025(2) 0.0274(17) -0.0051(15) 0.0023(13) -0.0073(14)
C13 0.0348(19) 0.0169(18) 0.0215(16) -0.0020(14) 0.0023(14) -0.0049(15)
C14 0.038(2) 0.023(2) 0.0334(19) -0.0099(16) 0.0035(15) -0.0151(16)
C15 0.0282(18) 0.025(2) 0.0318(18) -0.0062(15) 0.0052(14) -0.0165(15)
C16 0.046(2) 0.031(2) 0.037(2) -0.0107(17) 0.0125(17) -0.0089(18)
C17 0.0216(16) 0.0224(19) 0.0241(16) -0.0036(14) -0.0027(13) -0.0105(14)
C18 0.0314(19) 0.026(2) 0.0259(17) -0.0084(15) 0.0013(14) -0.0064(16)
C19 0.040(2) 0.021(2) 0.0354(19) -0.0013(16) -0.0072(16) -0.0042(16)
C20 0.037(2) 0.035(2) 0.0245(17) 0.0020(16) -0.0036(15) -0.0156(17)
C21 0.035(2) 0.033(2) 0.0221(16) -0.0046(15) 0.0026(14) -0.0134(17)
C22 0.0249(17) 0.024(2) 0.0271(17) -0.0045(15) -0.0015(14) -0.0079(15)
C23 0.076(3) 0.037(3) 0.031(2) 0.0081(19) -0.005(2) -0.014(2)
C24 0.0202(16) 0.0212(19) 0.0264(16) -0.0062(14) 0.0013(13) -0.0082(14)
C25 0.0279(18) 0.029(2) 0.0300(18) -0.0095(16) -0.0013(14) -0.0046(16)
C26 0.0320(19) 0.032(2) 0.0285(18) -0.0068(16) -0.0057(15) -0.0073(16)
C27 0.0229(17) 0.021(2) 0.042(2) -0.0047(16) -0.0017(15) -0.0093(15)
C28 0.033(2) 0.027(2) 0.040(2) -0.0132(17) 0.0046(16) -0.0042(16)
C29 0.0301(19) 0.032(2) 0.0309(18) -0.0095(16) 0.0033(15) -0.0085(16)
C30 0.049(3) 0.028(2) 0.057(3) -0.003(2) -0.011(2) -0.0049(19)
C31 0.0245(17) 0.0235(19) 0.0197(15) -0.0029(14) -0.0011(13) -0.0102(14)
C32 0.0297(19) 0.027(2) 0.041(2) -0.0087(17) 0.0020(16) -0.0105(16)
C33 0.0265(19) 0.030(2) 0.047(2) -0.0101(18) 0.0051(16) -0.0052(16)
C34 0.0277(19) 0.038(2) 0.0269(17) -0.0019(16) -0.0006(14) -0.0169(17)
C35 0.032(2) 0.028(2) 0.0342(19) 0.0004(16) -0.0031(15) -0.0159(16)
C36 0.0249(18) 0.024(2) 0.0376(19) -0.0104(16) 0.0022(15) -0.0048(15)
C37 0.032(2) 0.051(3) 0.050(2) 0.008(2) -0.0007(18) -0.020(2)
C38 0.0277(17) 0.0213(19) 0.0228(16) -0.0076(14) 0.0007(13) -0.0093(14)
C39 0.0269(19) 0.045(3) 0.0307(19) -0.0076(17) -0.0003(15) -0.0124(17)
C40 0.039(2) 0.055(3) 0.032(2) -0.0055(19) -0.0103(17) -0.014(2)
C41 0.049(2) 0.021(2) 0.0242(17) -0.0055(15) -0.0039(16) -0.0075(17)
C42 0.041(2) 0.033(2) 0.0271(18) -0.0080(16) 0.0066(16) -0.0132(18)
C43 0.0312(19) 0.038(2) 0.0280(18) -0.0089(16) -0.0008(15) -0.0127(17)
C44 0.064(3) 0.033(2) 0.0284(19) -0.0062(17) -0.0078(18) -0.006(2)

_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 N11 1.826(7) . ?
Re1 N12 1.862(7) . ?
Re1 N2 2.075(3) . ?
Re1 Cl21 2.360(2) . ?
Re1 Cl22 2.396(2) . ?
Re1 Cl1 2.4137(8) . ?
Re1 P1 2.4636(8) . ?
Re1 P2 2.4771(9) . ?
N11 O11 1.103(8) . ?
N12 O12 1.055(9) . ?
P1 C17 1.825(3) . ?
P1 C3 1.835(3) . ?
P1 C10 1.836(3) . ?
P2 C38 1.826(3) . ?
P2 C31 1.832(3) . ?
P2 C24 1.835(3) . ?
N2 C1 1.123(4) . ?
C1 C2 1.448(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.382(4) . ?
C3 C8 1.395(5) . ?
C4 C5 1.397(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(5) . ?
C6 C9 1.505(4) . ?
C7 C8 1.376(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.381(4) . ?
C10 C15 1.387(4) . ?
C11 C12 1.398(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(4) . ?
C13 C16 1.499(4) . ?
C14 C15 1.378(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.383(5) . ?
C17 C22 1.397(4) . ?
C18 C19 1.390(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(5) . ?
C20 C23 1.516(5) . ?
C21 C22 1.384(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C29 1.388(5) . ?
C24 C25 1.391(4) . ?
C25 C26 1.390(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.396(5) . ?
C27 C30 1.518(5) . ?
C28 C29 1.385(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.390(5) . ?
C31 C36 1.393(5) . ?
C32 C33 1.391(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(5) . ?
C34 C37 1.509(4) . ?
C35 C36 1.383(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C43 1.392(4) . ?
C38 C39 1.398(4) . ?
C39 C40 1.380(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.384(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.393(5) . ?
C41 C44 1.515(4) . ?
C42 C43 1.383(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

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
N11 Re1 N12 172.7(3) . . ?
N11 Re1 N2 88.3(3) . . ?
N12 Re1 N2 84.6(3) . . ?
N12 Re1 Cl21 170.5(3) . . ?
N2 Re1 Cl21 86.02(10) . . ?
N11 Re1 Cl22 168.2(3) . . ?
N2 Re1 Cl22 80.08(10) . . ?
Cl21 Re1 Cl22 165.99(7) . . ?
N11 Re1 Cl1 96.7(3) . . ?
N12 Re1 Cl1 90.5(2) . . ?
N2 Re1 Cl1 175.03(8) . . ?
Cl21 Re1 Cl1 98.95(6) . . ?
Cl22 Re1 Cl1 94.95(6) . . ?
N11 Re1 P1 88.3(3) . . ?
N12 Re1 P1 90.7(2) . . ?
N2 Re1 P1 92.92(8) . . ?
Cl21 Re1 P1 88.50(6) . . ?
Cl22 Re1 P1 90.43(6) . . ?
Cl1 Re1 P1 87.37(3) . . ?
N11 Re1 P2 86.5(3) . . ?
N12 Re1 P2 94.9(2) . . ?
N2 Re1 P2 90.19(8) . . ?
Cl21 Re1 P2 86.42(6) . . ?
Cl22 Re1 P2 95.33(6) . . ?
Cl1 Re1 P2 90.00(3) . . ?
P1 Re1 P2 173.85(3) . . ?
N11 Cl21 O11 157.4(13) . . ?
O11 Cl21 Re1 164.5(8) . . ?
Cl21 N11 Re1 170.2(12) . . ?
O11 N11 Re1 176.3(8) . . ?
O12 Cl22 N12 145.9(14) . . ?
O12 Cl22 Re1 161.1(11) . . ?
Cl22 N12 Re1 160.3(11) . . ?
O12 N12 Re1 177.1(9) . . ?
C17 P1 C3 103.47(14) . . ?
C17 P1 C10 104.02(15) . . ?
C3 P1 C10 101.98(14) . . ?
C17 P1 Re1 114.14(10) . . ?
C3 P1 Re1 112.53(11) . . ?
C10 P1 Re1 118.90(10) . . ?
C38 P2 C31 102.42(14) . . ?
C38 P2 C24 105.03(15) . . ?
C31 P2 C24 100.58(15) . . ?
C38 P2 Re1 112.50(11) . . ?
C31 P2 Re1 120.84(11) . . ?
C24 P2 Re1 113.59(10) . . ?
C1 N2 Re1 173.2(3) . . ?
N2 C1 C2 178.9(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 117.8(3) . . ?
C4 C3 P1 124.0(3) . . ?
C8 C3 P1 118.2(2) . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 117.6(3) . . ?
C5 C6 C9 120.7(3) . . ?
C7 C6 C9 121.7(3) . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C3 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 118.5(3) . . ?
C11 C10 P1 121.3(2) . . ?
C15 C10 P1 120.2(2) . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 C16 120.4(3) . . ?
C14 C13 C16 121.3(3) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C10 121.3(3) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 117.7(3) . . ?
C18 C17 P1 123.8(2) . . ?
C22 C17 P1 118.4(3) . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 C23 121.5(3) . . ?
C19 C20 C23 120.2(4) . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 118.2(3) . . ?
C29 C24 P2 125.0(3) . . ?
C25 C24 P2 116.3(3) . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 122.2(3) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 117.5(3) . . ?
C26 C27 C30 120.8(3) . . ?
C28 C27 C30 121.8(3) . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C24 121.1(3) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.5(3) . . ?
C32 C31 P2 122.1(3) . . ?
C36 C31 P2 119.4(3) . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 118.1(3) . . ?
C33 C34 C37 120.5(4) . . ?
C35 C34 C37 121.3(3) . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 117.8(3) . . ?
C43 C38 P2 120.6(2) . . ?
C39 C38 P2 121.5(2) . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 122.1(3) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C42 117.6(3) . . ?
C40 C41 C44 120.6(3) . . ?
C42 C41 C44 121.8(3) . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C38 121.3(3) . . ?
C42 C43 H43 119.3 . . ?
C38 C43 H43 119.3 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.826
_refine_diff_density_min         -2.012
_refine_diff_density_rms         0.140

#===END