# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 1005247'
_audit_update_record             
;
2014-05-26 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
#===================================================================
#===================================================================
# 5. CHEMICAL DATA
#===================================================================

_chemical_formula_moiety         'C13 H8 Cl3 O3 P2 Re'
_chemical_formula_sum            'C13 H8 Cl3 O3 P2 Re'
_chemical_formula_weight         566.69

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

#===================================================================
# 6. CRYSTAL DATA
#===================================================================

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   24.999(3)
_cell_length_b                   9.782(1)
_cell_length_c                   16.742(2)
_cell_angle_alpha                90
_cell_angle_beta                 121.979(4)
_cell_angle_gamma                90
_cell_volume                     3472.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      25.39

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_density_method    none
_exptl_crystal_F_000             2128
_exptl_absorpt_coefficient_mu    7.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4585
_exptl_absorpt_correction_T_max  0.7452

_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'

_exptl_special_details           
;
Diffractometer operator             E. Herdtweck
scanspeed                           10 s per frame
dx                                  50
6126 frames measured in 10 data sets
phi-scan with delta_phi         = 0.50
omega-scans with delta_omega    = 0.50
;

#===================================================================
# 7. EXPERIMENTAL DATA
#===================================================================

_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16 # 8 for binned mode

_diffrn_standards_decay_%        0
# number of measured reflections (redundant set)
_diffrn_reflns_number            48859
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.39
_reflns_number_total             3191
_reflns_number_gt                2874

# number of observed reflections (> n sig(I))
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2010)'
_computing_publication_material  'PLATON (Spek, 2010)'

#===================================================================
# 8. REFINEMENT DATA
#===================================================================

_refine_special_details          
;
 Refinement on F² for ALL reflections except for 0 with very negative F²
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses of fit S are based on F², conventional R-factors R
 are based on F, with F set to zero for negative F². The observed criterion
 of F² > 2sigma(F²) is used only for calculating  R_factor_obs etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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      sigma
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0143P)²+20.3696P] where P=(Fo²+2Fc²)/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         3191
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0512
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_full 0.998

_refine_diff_density_max         1.303
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.113

#===================================================================
# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS
#===================================================================

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Re1 Re Uani 0.13914(1) 0.71578(2) 0.01044(1) 1.000 0.0303(1) . .
Cl1 Cl Uani 0.08045(5) 0.49493(10) -0.03502(7) 1.000 0.0361(3) . .
Cl2 Cl Uani 0.06031(6) 1.07379(11) -0.12736(8) 1.000 0.0447(4) . .
Cl3 Cl Uani 0.26278(5) 0.84528(14) 0.27587(8) 1.000 0.0468(4) . .
P1 P Uani 0.03625(5) 0.81857(11) -0.05595(7) 1.000 0.0308(3) . .
P2 P Uani 0.14528(5) 0.68718(11) 0.15818(7) 1.000 0.0290(3) . .
O1 O Uani 0.20621(17) 0.9939(3) 0.0641(2) 1.000 0.0530(12) . .
O2 O Uani 0.26720(18) 0.5670(4) 0.0937(3) 1.000 0.0607(14) . .
O3 O Uani 0.1228(2) 0.7263(4) -0.1865(3) 1.000 0.0668(16) . .
C1 C Uani 0.1818(2) 0.8891(5) 0.0448(3) 1.000 0.0396(16) . .
C2 C Uani 0.2203(2) 0.6211(5) 0.0631(3) 1.000 0.0420(17) . .
C3 C Uani 0.1291(3) 0.7239(5) -0.1139(4) 1.000 0.0455(17) . .
C4 C Uani 0.0079(2) 0.9704(4) -0.1164(3) 1.000 0.0332(14) . .
C5 C Uani -0.0535(2) 1.0128(4) -0.1551(3) 1.000 0.0375(14) . .
C6 C Uani -0.0982(2) 0.9407(4) -0.1469(3) 1.000 0.0384(14) . .
C7 C Uani -0.0850(2) 0.8178(5) -0.0982(3) 1.000 0.0376(14) . .
C8 C Uani -0.0274(2) 0.7539(4) -0.0563(3) 1.000 0.0345(14) . .
C9 C Uani 0.1998(2) 0.7550(4) 0.2667(3) 1.000 0.0337(12) . .
C10 C Uani 0.1956(2) 0.7409(5) 0.3455(3) 1.000 0.0408(16) . .
C11 C Uani 0.1474(2) 0.6707(5) 0.3450(3) 1.000 0.0386(14) . .
C12 C Uani 0.0984(2) 0.6069(4) 0.2658(3) 1.000 0.0371(14) . .
C13 C Uani 0.0928(2) 0.6067(4) 0.1790(3) 1.000 0.0325(12) . .
H51 H Uiso -0.06610 1.09610 -0.18930 1.000 0.0450 calc R
H61 H Uiso -0.13960 0.97690 -0.17590 1.000 0.0460 calc R
H71 H Uiso -0.11760 0.77590 -0.09360 1.000 0.0440 calc R
H81 H Uiso -0.02270 0.66880 -0.02590 1.000 0.0410 calc R
H101 H Uiso 0.22740 0.78140 0.40280 1.000 0.0480 calc R
H111 H Uiso 0.14780 0.66590 0.40200 1.000 0.0460 calc R
H121 H Uiso 0.06710 0.56110 0.27140 1.000 0.0450 calc R
H131 H Uiso 0.05820 0.55950 0.12840 1.000 0.0390 calc R


#==================================================================
# 10. MOLECULAR GEOMETRY
#===================================================================

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.4932(11) . . yes
Re1 P1 2.4154(13) . . yes
Re1 P2 2.4120(12) . . yes
Re1 C1 1.922(5) . . yes
Re1 C2 1.964(5) . . yes
Re1 C3 1.962(6) . . yes
Cl2 C4 1.740(5) . . yes
Cl3 C9 1.740(5) . . yes
P1 C4 1.724(4) . . yes
P1 C8 1.710(6) . . yes
P2 C9 1.725(4) . . yes
P2 C13 1.717(5) . . yes
O1 C1 1.148(6) . . yes
O2 C2 1.132(7) . . yes
O3 C3 1.140(8) . . yes
C4 C5 1.376(8) . . no
C5 C6 1.388(7) . . no
C6 C7 1.391(6) . . no
C7 C8 1.373(7) . . no
C9 C10 1.385(7) . . no
C10 C11 1.383(8) . . no
C11 C12 1.388(6) . . no
C12 C13 1.384(6) . . no
C5 H51 0.9500 . . no
C6 H61 0.9500 . . no
C7 H71 0.9500 . . no
C8 H81 0.9500 . . no
C10 H101 0.9500 . . no
C11 H111 0.9500 . . no
C12 H121 0.9500 . . no
C13 H131 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Re1 P1 84.79(4) . . . yes
Cl1 Re1 P2 85.42(4) . . . yes
Cl1 Re1 C1 178.02(17) . . . yes
Cl1 Re1 C2 91.69(15) . . . yes
Cl1 Re1 C3 89.27(17) . . . yes
P1 Re1 P2 89.66(4) . . . yes
P1 Re1 C1 93.29(16) . . . yes
P1 Re1 C2 176.46(15) . . . yes
P1 Re1 C3 89.3(2) . . . yes
P2 Re1 C1 94.10(14) . . . yes
P2 Re1 C2 89.74(14) . . . yes
P2 Re1 C3 174.66(18) . . . yes
C1 Re1 C2 90.2(2) . . . yes
C1 Re1 C3 91.2(2) . . . yes
C2 Re1 C3 91.0(3) . . . yes
Re1 P1 C4 129.4(2) . . . yes
Re1 P1 C8 127.59(15) . . . yes
C4 P1 C8 103.0(2) . . . yes
Re1 P2 C9 128.40(18) . . . yes
Re1 P2 C13 128.39(15) . . . yes
C9 P2 C13 103.0(2) . . . yes
Re1 C1 O1 178.7(5) . . . yes
Re1 C2 O2 179.7(5) . . . yes
Re1 C3 O3 178.8(5) . . . yes
Cl2 C4 P1 117.7(3) . . . yes
Cl2 C4 C5 119.3(3) . . . yes
P1 C4 C5 123.0(4) . . . yes
C4 C5 C6 123.8(4) . . . no
C5 C6 C7 122.9(5) . . . no
C6 C7 C8 123.5(5) . . . no
P1 C8 C7 123.8(3) . . . yes
Cl3 C9 P2 117.5(3) . . . yes
Cl3 C9 C10 119.2(4) . . . yes
P2 C9 C10 123.3(4) . . . yes
C9 C10 C11 123.3(4) . . . no
C10 C11 C12 123.7(4) . . . no
C11 C12 C13 123.4(5) . . . no
P2 C13 C12 123.3(4) . . . yes
C4 C5 H51 118.00 . . . no
C6 C5 H51 118.00 . . . no
C5 C6 H61 118.00 . . . no
C7 C6 H61 119.00 . . . no
C6 C7 H71 118.00 . . . no
C8 C7 H71 118.00 . . . no
P1 C8 H81 118.00 . . . no
C7 C8 H81 118.00 . . . no
C9 C10 H101 118.00 . . . no
C11 C10 H101 118.00 . . . no
C10 C11 H111 118.00 . . . no
C12 C11 H111 118.00 . . . no
C11 C12 H121 118.00 . . . no
C13 C12 H121 118.00 . . . no
P2 C13 H131 118.00 . . . no
C12 C13 H131 118.00 . . . no


# End of Crystallographic Information File

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 1005248'
_audit_update_record             
;
2014-05-26 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
#===================================================================
#===================================================================
# 5. CHEMICAL DATA
#===================================================================

_chemical_name_systematic        
;
 
;
_chemical_name_common            ?
_chemical_formula_moiety         'C17 H12 Cl4 O2 P3 Re'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C17 H12 Cl4 O2 P3 Re'
_chemical_formula_weight         669.19

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

#===================================================================
# 6. CRYSTAL DATA
#===================================================================

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z

_cell_length_a                   16.1981(6)
_cell_length_b                   13.2331(5)
_cell_length_c                   9.8739(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2116.48(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    9423
_cell_measurement_theta_min      1.99
_cell_measurement_theta_max      25.38

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    6.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4929
_exptl_absorpt_correction_T_max  0.7452

_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'

_exptl_special_details           
;
Diffractometer operator             E. Herdtweck
scanspeed                           10 s per frame
dx                                  40
3748 frames measured in 10 data sets
phi-scan with delta_phi         = 0.50
omega-scans with delta_omega    = 0.50
;

#===================================================================
# 7. EXPERIMENTAL DATA
#===================================================================

_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16 # 8 for binned mode

_diffrn_standards_decay_%        0
# number of measured reflections (redundant set)
_diffrn_reflns_number            57575
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.38
_reflns_number_total             3871
_reflns_number_gt                3785

# number of observed reflections (> n sig(I))
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2010)'
_computing_publication_material  'PLATON (Spek, 2010)'

#===================================================================
# 8. REFINEMENT DATA
#===================================================================

_refine_special_details          
;
 Refinement on F² for ALL reflections except for 0 with very negative F²
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses of fit S are based on F², conventional R-factors R
 are based on F, with F set to zero for negative F². The observed criterion
 of F² > 2sigma(F²) is used only for calculating  R_factor_obs etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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      sigma
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+4.1046P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.038(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3871
_refine_ls_number_parameters     244
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0471
_refine_ls_wR_factor_gt          0.0469
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         1.220
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.087

#===================================================================
# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS
#===================================================================

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Re1 Re Uani 0.23824(1) 0.14617(1) 0.49788(4) 1.000 0.0244(1) . .
Cl1 Cl Uani 0.14389(8) 0.24667(10) 0.34674(14) 1.000 0.0370(4) . .
Cl2 Cl Uani 0.19380(11) -0.12021(11) 0.70431(15) 1.000 0.0510(5) . .
Cl3 Cl Uani 0.46661(7) 0.10653(11) 0.33558(16) 1.000 0.0432(4) . .
Cl4 Cl Uani 0.31312(9) 0.25169(13) 0.86109(17) 1.000 0.0557(5) . .
P1 P Uani 0.12641(6) 0.02433(8) 0.50410(19) 1.000 0.0302(3) . .
P2 P Uani 0.28735(8) 0.07807(9) 0.29238(12) 1.000 0.0278(3) . .
P3 P Uani 0.17066(9) 0.22637(10) 0.67910(15) 1.000 0.0320(4) . .
O1 O Uani 0.3596(2) 0.0259(3) 0.6648(4) 1.000 0.0351(11) . .
O2 O Uani 0.37606(19) 0.3072(2) 0.5118(6) 1.000 0.0433(13) . .
C1 C Uani 0.3129(3) 0.0675(4) 0.6058(5) 1.000 0.0317(16) . .
C2 C Uani 0.3243(3) 0.2492(3) 0.5023(7) 1.000 0.0320(12) . .
C3 C Uani 0.1120(3) -0.0804(4) 0.6051(5) 1.000 0.0377(17) . .
C4 C Uani 0.0395(4) -0.1368(4) 0.6065(6) 1.000 0.0450(19) . .
C5 C Uani -0.0282(4) -0.1129(4) 0.5304(6) 1.000 0.049(2) . .
C6 C Uani -0.0317(4) -0.0320(5) 0.4425(7) 1.000 0.051(2) . .
C7 C Uani 0.0318(3) 0.0358(4) 0.4163(7) 1.000 0.0450(19) . .
C8 C Uani 0.3863(3) 0.0652(4) 0.2324(5) 1.000 0.0310(16) . .
C9 C Uani 0.4058(3) 0.0248(4) 0.1079(6) 1.000 0.0370(17) . .
C10 C Uani 0.3477(3) -0.0073(4) 0.0163(7) 1.000 0.0433(18) . .
C11 C Uani 0.2633(4) -0.0023(4) 0.0418(5) 1.000 0.0407(17) . .
C12 C Uani 0.2289(3) 0.0313(4) 0.1606(5) 1.000 0.0347(17) . .
C13 C Uani 0.2091(3) 0.2697(4) 0.8310(6) 1.000 0.0393(17) . .
C14 C Uani 0.1618(4) 0.3195(4) 0.9269(7) 1.000 0.050(2) . .
C15 C Uani 0.0796(4) 0.3390(4) 0.9085(7) 1.000 0.053(2) . .
C16 C Uani 0.0343(4) 0.3117(5) 0.7941(8) 1.000 0.056(2) . .
C17 C Uani 0.0671(4) 0.2603(4) 0.6856(7) 1.000 0.0457(19) . .
H41 H Uiso 0.03690 -0.19480 0.66320 1.000 0.0540 calc R
H51 H Uiso -0.07570 -0.15450 0.53850 1.000 0.0590 calc R
H61 H Uiso -0.08220 -0.02170 0.39550 1.000 0.0610 calc R
H71 H Uiso 0.02440 0.08820 0.35150 1.000 0.0540 calc R
H91 H Uiso 0.46250 0.01880 0.08420 1.000 0.0440 calc R
H101 H Uiso 0.36580 -0.03390 -0.06790 1.000 0.0520 calc R
H111 H Uiso 0.22680 -0.02380 -0.02790 1.000 0.0490 calc R
H121 H Uiso 0.17070 0.02880 0.17060 1.000 0.0420 calc R
H141 H Uiso 0.18740 0.34100 1.00860 1.000 0.0610 calc R
H151 H Uiso 0.05130 0.37370 0.97880 1.000 0.0640 calc R
H161 H Uiso -0.02240 0.32960 0.79090 1.000 0.0670 calc R
H171 H Uiso 0.03210 0.24290 0.61210 1.000 0.0550 calc R


#==================================================================
# 10. MOLECULAR GEOMETRY
#===================================================================

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.5162(14) . . yes
Re1 P1 2.4258(10) . . yes
Re1 P2 2.3584(13) . . yes
Re1 P3 2.3508(15) . . yes
Re1 C1 1.919(5) . . yes
Re1 C2 1.950(4) . . yes
Cl2 C3 1.730(5) . . yes
Cl3 C8 1.741(5) . . yes
Cl4 C13 1.727(5) . . yes
P1 C3 1.723(5) . . yes
P1 C7 1.767(6) . . yes
P2 C8 1.717(5) . . yes
P2 C12 1.724(5) . . yes
P3 C13 1.722(6) . . yes
P3 C17 1.738(7) . . yes
O1 C1 1.102(6) . . yes
O2 C2 1.141(5) . . yes
C3 C4 1.392(8) . . no
C4 C5 1.367(9) . . no
C5 C6 1.379(9) . . no
C6 C7 1.389(8) . . no
C8 C9 1.377(8) . . no
C9 C10 1.373(8) . . no
C10 C11 1.392(8) . . no
C11 C12 1.373(7) . . no
C13 C14 1.385(8) . . no
C14 C15 1.368(9) . . no
C15 C16 1.395(10) . . no
C16 C17 1.376(10) . . no
C4 H41 0.9500 . . no
C5 H51 0.9500 . . no
C6 H61 0.9500 . . no
C7 H71 0.9500 . . no
C9 H91 0.9500 . . no
C10 H101 0.9500 . . no
C11 H111 0.9500 . . no
C12 H121 0.9500 . . no
C14 H141 0.9500 . . no
C15 H151 0.9500 . . no
C16 H161 0.9500 . . no
C17 H171 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Re1 P1 85.00(4) . . . yes
Cl1 Re1 P2 84.06(4) . . . yes
Cl1 Re1 P3 85.99(5) . . . yes
Cl1 Re1 C1 177.35(15) . . . yes
Cl1 Re1 C2 94.47(16) . . . yes
P1 Re1 P2 91.13(5) . . . yes
P1 Re1 P3 86.16(5) . . . yes
P1 Re1 C1 95.51(16) . . . yes
P1 Re1 C2 176.16(18) . . . yes
P2 Re1 P3 169.88(5) . . . yes
P2 Re1 C1 93.32(15) . . . yes
P2 Re1 C2 92.60(19) . . . yes
P3 Re1 C1 96.65(15) . . . yes
P3 Re1 C2 90.01(18) . . . yes
C1 Re1 C2 85.2(2) . . . yes
Re1 P1 C3 130.57(18) . . . yes
Re1 P1 C7 125.31(19) . . . yes
C3 P1 C7 103.6(3) . . . yes
Re1 P2 C8 130.50(18) . . . yes
Re1 P2 C12 126.96(18) . . . yes
C8 P2 C12 102.5(2) . . . yes
Re1 P3 C13 130.15(18) . . . yes
Re1 P3 C17 126.5(2) . . . yes
C13 P3 C17 103.4(3) . . . yes
Re1 C1 O1 175.7(4) . . . yes
Re1 C2 O2 176.1(6) . . . yes
Cl2 C3 P1 118.0(3) . . . yes
Cl2 C3 C4 118.5(4) . . . yes
P1 C3 C4 123.5(4) . . . yes
C3 C4 C5 123.2(5) . . . no
C4 C5 C6 124.0(6) . . . no
C5 C6 C7 126.0(6) . . . no
P1 C7 C6 119.7(5) . . . yes
Cl3 C8 P2 117.7(3) . . . yes
Cl3 C8 C9 118.2(4) . . . yes
P2 C8 C9 124.1(4) . . . yes
C8 C9 C10 123.4(5) . . . no
C9 C10 C11 122.7(6) . . . no
C10 C11 C12 124.7(5) . . . no
P2 C12 C11 122.6(4) . . . yes
Cl4 C13 P3 117.2(3) . . . yes
Cl4 C13 C14 119.2(5) . . . yes
P3 C13 C14 123.6(4) . . . yes
C13 C14 C15 122.5(6) . . . no
C14 C15 C16 124.8(6) . . . no
C15 C16 C17 123.8(6) . . . no
P3 C17 C16 122.0(5) . . . yes
C3 C4 H41 118.00 . . . no
C5 C4 H41 118.00 . . . no
C4 C5 H51 118.00 . . . no
C6 C5 H51 118.00 . . . no
C5 C6 H61 117.00 . . . no
C7 C6 H61 117.00 . . . no
P1 C7 H71 120.00 . . . no
C6 C7 H71 120.00 . . . no
C8 C9 H91 118.00 . . . no
C10 C9 H91 118.00 . . . no
C9 C10 H101 119.00 . . . no
C11 C10 H101 119.00 . . . no
C10 C11 H111 118.00 . . . no
C12 C11 H111 118.00 . . . no
P2 C12 H121 119.00 . . . no
C11 C12 H121 119.00 . . . no
C13 C14 H141 119.00 . . . no
C15 C14 H141 119.00 . . . no
C14 C15 H151 118.00 . . . no
C16 C15 H151 118.00 . . . no
C15 C16 H161 118.00 . . . no
C17 C16 H161 118.00 . . . no
P3 C17 H171 119.00 . . . no
C16 C17 H171 119.00 . . . no


# End of Crystallographic Information File

