# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ch14_drmal1
_database_code_depnum_ccdc_archive 'CCDC 1422176'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 Cl2 N2 O2 P Re'
_chemical_formula_sum            'C38 H30 Cl2 N2 O2 P Re'
_chemical_formula_weight         834.71

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.91540(10)
_cell_length_b                   22.4996(3)
_cell_length_c                   14.6664(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.8070(10)
_cell_angle_gamma                90.00
_cell_volume                     3268.04(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14764
_cell_measurement_theta_min      2.5838
_cell_measurement_theta_max      34.5803

_exptl_crystal_description       polyhedra
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    3.969
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;CrysAlis RED, (2005)
;
_exptl_absorpt_correction_T_min  0.69077
_exptl_absorpt_correction_T_max  1.00000

_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  
'Xcalibur diffractometer (Oxford Diffraction) with Sapphire3 detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22617
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.68
_reflns_number_total             6152
_reflns_number_gt                5041
_reflns_threshold_expression     >2sigma(I)

#========================================================================== 
#
# REFINEMENT DATA

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material  
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0220P)²+0.0000P] 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_extinction_coef       ?
_refine_ls_number_reflns         6152
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0409
_refine_ls_wR_factor_gt          0.0402
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_restrained_S_all      0.921
_refine_ls_shift/su_max          0.002
_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 0.016230(10) 0.392855(5) 0.279059(7) 0.02455(4) Uani 1 1 d . . .
O1 O -0.15413(17) 0.35503(9) 0.22644(13) 0.0333(5) Uani 1 1 d . . .
O2 O -0.1685(2) 0.52020(10) 0.09379(14) 0.0447(5) Uani 1 1 d . . .
N1 N -0.0355(2) 0.45843(10) 0.17549(15) 0.0293(5) Uani 1 1 d . . .
C25 C -0.1581(3) 0.46955(14) 0.14416(19) 0.0356(7) Uani 1 1 d . . .
C27 C 0.0054(4) 0.59217(15) 0.0491(2) 0.0525(9) Uani 1 1 d . . .
H27 H -0.0535 0.6179 0.0174 0.063 Uiso 1 1 calc R . .
C26 C -0.0384(3) 0.54239(14) 0.0927(2) 0.0403(8) Uani 1 1 d . . .
C28 C 0.1424(4) 0.60133(16) 0.0556(2) 0.0584(10) Uani 1 1 d . . .
H28 H 0.1776 0.6347 0.0277 0.070 Uiso 1 1 calc R . .
C29 C 0.2298(4) 0.56292(16) 0.1018(2) 0.0501(9) Uani 1 1 d . . .
H29 H 0.3220 0.5708 0.1038 0.060 Uiso 1 1 calc R . .
C30 C 0.1835(3) 0.51299(15) 0.1454(2) 0.0417(8) Uani 1 1 d . . .
H30 H 0.2424 0.4867 0.1759 0.050 Uiso 1 1 calc R . .
C31 C 0.0454(3) 0.50398(13) 0.14144(18) 0.0335(7) Uani 1 1 d . . .
C24 C -0.2776(3) 0.43288(15) 0.1483(2) 0.0371(7) Uani 1 1 d . . .
C19 C -0.2663(3) 0.37577(14) 0.18585(19) 0.0346(7) Uani 1 1 d . . .
C20 C -0.3788(3) 0.33845(15) 0.1765(2) 0.0417(8) Uani 1 1 d . . .
H20 H -0.3735 0.3000 0.1998 0.050 Uiso 1 1 calc R . .
C21 C -0.4979(3) 0.35771(19) 0.1330(2) 0.0507(9) Uani 1 1 d . . .
H21 H -0.5716 0.3322 0.1276 0.061 Uiso 1 1 calc R . .
C22 C -0.5085(3) 0.4145(2) 0.0976(2) 0.0583(11) Uani 1 1 d . . .
H22 H -0.5890 0.4273 0.0688 0.070 Uiso 1 1 calc R . .
C23 C -0.3999(3) 0.45161(17) 0.1051(2) 0.0492(9) Uani 1 1 d . . .
H23 H -0.4068 0.4899 0.0814 0.059 Uiso 1 1 calc R . .
N2 N 0.1584(2) 0.42841(10) 0.32340(15) 0.0275(5) Uani 1 1 d . . .
C32 C 0.2649(3) 0.46430(13) 0.35425(18) 0.0274(6) Uani 1 1 d . . .
C37 C 0.3942(3) 0.45480(14) 0.3232(2) 0.0359(7) Uani 1 1 d . . .
H37 H 0.4109 0.4226 0.2857 0.043 Uiso 1 1 calc R . .
C36 C 0.4957(3) 0.49334(15) 0.3486(2) 0.0416(8) Uani 1 1 d . . .
H36 H 0.5817 0.4868 0.3282 0.050 Uiso 1 1 calc R . .
C35 C 0.4738(3) 0.54176(14) 0.4040(2) 0.0400(8) Uani 1 1 d . . .
C34 C 0.3456(3) 0.54949(14) 0.4355(2) 0.0435(8) Uani 1 1 d . . .
H34 H 0.3292 0.5816 0.4734 0.052 Uiso 1 1 calc R . .
C33 C 0.2420(3) 0.51100(13) 0.4123(2) 0.0361(7) Uani 1 1 d . . .
H33 H 0.1572 0.5164 0.4355 0.043 Uiso 1 1 calc R . .
C38 C 0.5855(4) 0.58478(17) 0.4293(3) 0.0618(11) Uani 1 1 d . . .
H38C H 0.6685 0.5707 0.4059 0.093 Uiso 1 1 calc R . .
H38B H 0.5954 0.5880 0.4945 0.093 Uiso 1 1 calc R . .
H38A H 0.5640 0.6231 0.4035 0.093 Uiso 1 1 calc R . .
P1 P 0.04059(6) 0.31399(3) 0.39225(5) 0.02544(16) Uani 1 1 d . . .
C7 C 0.2146(2) 0.29273(12) 0.42498(18) 0.0279(6) Uani 1 1 d . . .
C12 C 0.2458(3) 0.26787(14) 0.5103(2) 0.0372(7) Uani 1 1 d . . .
H12 H 0.1772 0.2618 0.5503 0.045 Uiso 1 1 calc R . .
C11 C 0.3752(3) 0.25218(14) 0.5367(2) 0.0421(8) Uani 1 1 d . . .
H11 H 0.3940 0.2357 0.5940 0.051 Uiso 1 1 calc R . .
C10 C 0.4773(3) 0.26097(15) 0.4779(2) 0.0474(9) Uani 1 1 d . . .
H10 H 0.5656 0.2505 0.4953 0.057 Uiso 1 1 calc R . .
C9 C 0.4483(3) 0.28514(17) 0.3940(2) 0.0531(10) Uani 1 1 d . . .
H9 H 0.5176 0.2912 0.3545 0.064 Uiso 1 1 calc R . .
C8 C 0.3183(3) 0.30069(14) 0.3668(2) 0.0392(8) Uani 1 1 d . . .
H8 H 0.3003 0.3166 0.3090 0.047 Uiso 1 1 calc R . .
C13 C -0.0427(3) 0.24561(13) 0.35452(18) 0.0299(6) Uani 1 1 d . . .
C18 C -0.1826(3) 0.24417(15) 0.3440(2) 0.0437(8) Uani 1 1 d . . .
H18 H -0.2326 0.2778 0.3572 0.052 Uiso 1 1 calc R . .
C17 C -0.2478(3) 0.19316(18) 0.3142(3) 0.0587(10) Uani 1 1 d . . .
H17 H -0.3416 0.1925 0.3079 0.070 Uiso 1 1 calc R . .
C16 C -0.1756(4) 0.14363(18) 0.2939(3) 0.0654(11) Uani 1 1 d . . .
H16 H -0.2202 0.1090 0.2754 0.078 Uiso 1 1 calc R . .
C15 C -0.0379(4) 0.14502(17) 0.3008(3) 0.0702(12) Uani 1 1 d . . .
H15 H 0.0110 0.1117 0.2845 0.084 Uiso 1 1 calc R . .
C14 C 0.0299(3) 0.19571(15) 0.3319(2) 0.0502(9) Uani 1 1 d . . .
H14 H 0.1237 0.1961 0.3376 0.060 Uiso 1 1 calc R . .
C1 C -0.0233(3) 0.32956(13) 0.50455(19) 0.0297(6) Uani 1 1 d . . .
C2 C 0.0301(3) 0.37905(13) 0.5507(2) 0.0373(7) Uani 1 1 d . . .
H2 H 0.0868 0.4048 0.5210 0.045 Uiso 1 1 calc R . .
C3 C -0.0004(3) 0.39017(15) 0.6399(2) 0.0470(8) Uani 1 1 d . . .
H3 H 0.0378 0.4227 0.6706 0.056 Uiso 1 1 calc R . .
C4 C -0.0870(4) 0.35347(17) 0.6835(2) 0.0539(9) Uani 1 1 d . . .
H4 H -0.1085 0.3614 0.7433 0.065 Uiso 1 1 calc R . .
C5 C -0.1414(4) 0.30518(17) 0.6387(2) 0.0561(10) Uani 1 1 d . . .
H5 H -0.2003 0.2804 0.6682 0.067 Uiso 1 1 calc R . .
C6 C -0.1096(3) 0.29290(14) 0.5499(2) 0.0417(8) Uani 1 1 d . . .
H6 H -0.1466 0.2597 0.5204 0.050 Uiso 1 1 calc R . .
Cl1 Cl 0.12909(7) 0.33654(4) 0.16476(5) 0.03769(18) Uani 1 1 d . . .
Cl2 Cl -0.13510(7) 0.44830(4) 0.36961(5) 0.03993(19) Uani 1 1 d . . .


_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 N2 1.721(2) . ?
Re1 O1 2.0113(18) . ?
Re1 N1 2.161(2) . ?
Re1 Cl2 2.4014(7) . ?
Re1 Cl1 2.4190(7) . ?
Re1 P1 2.4339(7) . ?
O1 C19 1.321(3) . ?
O2 C25 1.359(3) . ?
O2 C26 1.384(4) . ?
N1 C25 1.303(3) . ?
N1 C31 1.408(3) . ?
C25 C24 1.448(4) . ?
C27 C26 1.371(4) . ?
C27 C28 1.373(5) . ?
C27 H27 0.9300 . ?
C26 C31 1.375(4) . ?
C28 C29 1.378(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9300 . ?
C24 C19 1.400(4) . ?
C24 C23 1.405(4) . ?
C19 C20 1.397(4) . ?
C20 C21 1.384(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
N2 C32 1.388(3) . ?
C32 C33 1.378(4) . ?
C32 C37 1.397(4) . ?
C37 C36 1.366(4) . ?
C37 H37 0.9300 . ?
C36 C35 1.382(4) . ?
C36 H36 0.9300 . ?
C35 C34 1.385(4) . ?
C35 C38 1.504(4) . ?
C34 C33 1.374(4) . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
C38 H38C 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38A 0.9600 . ?
P1 C13 1.819(3) . ?
P1 C1 1.827(3) . ?
P1 C7 1.831(3) . ?
C7 C8 1.379(4) . ?
C7 C12 1.392(4) . ?
C12 C11 1.368(4) . ?
C12 H12 0.9300 . ?
C11 C10 1.376(4) . ?
C11 H11 0.9300 . ?
C10 C9 1.363(4) . ?
C10 H10 0.9300 . ?
C9 C8 1.376(4) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C13 C14 1.383(4) . ?
C13 C18 1.389(4) . ?
C18 C17 1.378(5) . ?
C18 H18 0.9300 . ?
C17 C16 1.366(5) . ?
C17 H17 0.9300 . ?
C16 C15 1.364(5) . ?
C16 H16 0.9300 . ?
C15 C14 1.390(5) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C1 C6 1.382(4) . ?
C1 C2 1.394(4) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?

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
N2 Re1 O1 177.32(9) . . ?
N2 Re1 N1 96.33(9) . . ?
O1 Re1 N1 81.56(8) . . ?
N2 Re1 Cl2 94.13(7) . . ?
O1 Re1 Cl2 84.04(6) . . ?
N1 Re1 Cl2 84.30(6) . . ?
N2 Re1 Cl1 96.15(7) . . ?
O1 Re1 Cl1 85.46(6) . . ?
N1 Re1 Cl1 88.43(6) . . ?
Cl2 Re1 Cl1 168.00(2) . . ?
N2 Re1 P1 91.66(8) . . ?
O1 Re1 P1 90.38(6) . . ?
N1 Re1 P1 171.61(6) . . ?
Cl2 Re1 P1 92.60(2) . . ?
Cl1 Re1 P1 93.27(2) . . ?
C19 O1 Re1 134.14(19) . . ?
C25 O2 C26 105.3(2) . . ?
C25 N1 C31 105.9(2) . . ?
C25 N1 Re1 124.36(19) . . ?
C31 N1 Re1 128.77(18) . . ?
N1 C25 O2 113.4(3) . . ?
N1 C25 C24 128.9(3) . . ?
O2 C25 C24 117.4(3) . . ?
C26 C27 C28 115.2(3) . . ?
C26 C27 H27 122.4 . . ?
C28 C27 H27 122.4 . . ?
C27 C26 C31 124.0(3) . . ?
C27 C26 O2 128.1(3) . . ?
C31 C26 O2 107.9(3) . . ?
C27 C28 C29 122.4(3) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 121.5(3) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C31 116.8(3) . . ?
C29 C30 H30 121.6 . . ?
C31 C30 H30 121.6 . . ?
C26 C31 C30 120.1(3) . . ?
C26 C31 N1 107.5(3) . . ?
C30 C31 N1 132.2(3) . . ?
C19 C24 C23 120.2(3) . . ?
C19 C24 C25 119.3(3) . . ?
C23 C24 C25 120.0(3) . . ?
O1 C19 C20 118.9(3) . . ?
O1 C19 C24 123.4(3) . . ?
C20 C19 C24 117.7(3) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C32 N2 Re1 172.0(2) . . ?
C33 C32 N2 120.0(2) . . ?
C33 C32 C37 120.0(3) . . ?
N2 C32 C37 120.0(3) . . ?
C36 C37 C32 119.3(3) . . ?
C36 C37 H37 120.4 . . ?
C32 C37 H37 120.4 . . ?
C37 C36 C35 121.7(3) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C35 C34 117.9(3) . . ?
C36 C35 C38 121.2(3) . . ?
C34 C35 C38 120.9(3) . . ?
C33 C34 C35 121.7(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C33 C32 119.3(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C38 H38C 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38C C38 H38B 109.5 . . ?
C35 C38 H38A 109.5 . . ?
H38C C38 H38A 109.5 . . ?
H38B C38 H38A 109.5 . . ?
C13 P1 C1 105.31(13) . . ?
C13 P1 C7 105.45(13) . . ?
C1 P1 C7 100.23(12) . . ?
C13 P1 Re1 112.37(9) . . ?
C1 P1 Re1 116.61(9) . . ?
C7 P1 Re1 115.46(9) . . ?
C8 C7 C12 117.9(2) . . ?
C8 C7 P1 121.7(2) . . ?
C12 C7 P1 120.4(2) . . ?
C11 C12 C7 121.5(3) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 P1 121.7(2) . . ?
C18 C13 P1 119.3(2) . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C6 C1 C2 118.2(3) . . ?
C6 C1 P1 124.7(2) . . ?
C2 C1 P1 116.8(2) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.6(3) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 Cl1 0.93 2.68 3.523(3) 150.3 .
C23 H23 O2 0.93 2.46 2.777(4) 100.1 .

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_ren301
_database_code_depnum_ccdc_archive 'CCDC 1422177'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H47 Br N4 O P2 Re, O4 Re'
_chemical_formula_sum            'C56 H47 Br N4 O5 P2 Re2'
_chemical_formula_weight         1370.23

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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8922(5)
_cell_length_b                   20.9641(6)
_cell_length_c                   20.6190(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.991(4)
_cell_angle_gamma                90.00
_cell_volume                     5329.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11107
_cell_measurement_theta_min      3.3398
_cell_measurement_theta_max      29.2741

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2664
_exptl_absorpt_coefficient_mu    5.399
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;CrysAlis RED, (2005)
;
_exptl_absorpt_correction_T_min  0.64398
_exptl_absorpt_correction_T_max  1.00000

_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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26577
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9371
_reflns_number_gt                7453
_reflns_threshold_expression     >2sigma(I)

#========================================================================== 
#
# REFINEMENT DATA

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material  
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0453P)²+17.5060P] 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_extinction_coef       ?
_refine_ls_number_reflns         9371
_refine_ls_number_parameters     633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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 0.77402(2) 0.965543(11) 0.755209(12) 0.02831(9) Uani 1 1 d . . .
N1 N 0.7224(4) 0.8906(3) 0.6817(2) 0.0322(12) Uani 1 1 d . . .
N2 N 0.7697(4) 0.9246(2) 0.8278(2) 0.0304(12) Uani 1 1 d . . .
N3 N 0.7348(5) 0.8880(3) 0.6181(3) 0.0388(13) Uani 1 1 d . . .
N4 N 0.6925(5) 0.8362(3) 0.5830(3) 0.0512(16) Uani 1 1 d . . .
O1 O 0.7856(3) 1.0126(2) 0.6744(2) 0.0351(10) Uani 1 1 d . . .
P1 P 0.97021(14) 0.93780(8) 0.77396(8) 0.0327(4) Uani 1 1 d . . .
P2 P 0.58182(13) 1.00497(8) 0.72225(8) 0.0323(4) Uani 1 1 d . . .
Br1 Br 0.82404(6) 1.06817(3) 0.82379(3) 0.04391(18) Uani 1 1 d . . .
C1 C 1.0425(5) 0.9094(3) 0.8593(3) 0.0378(15) Uani 1 1 d . . .
C2 C 1.0283(6) 0.9405(4) 0.9150(3) 0.0500(19) Uani 1 1 d . . .
H2 H 0.9780 0.9735 0.9085 0.060 Uiso 1 1 calc R . .
C3 C 1.0870(7) 0.9239(4) 0.9801(4) 0.060(2) Uani 1 1 d . . .
H3 H 1.0744 0.9445 1.0170 0.072 Uiso 1 1 calc R . .
C4 C 1.1635(7) 0.8772(4) 0.9901(4) 0.062(2) Uani 1 1 d . . .
H4 H 1.2045 0.8668 1.0340 0.075 Uiso 1 1 calc R . .
C5 C 1.1802(7) 0.8454(4) 0.9356(4) 0.063(2) Uani 1 1 d . . .
H5 H 1.2323 0.8134 0.9427 0.075 Uiso 1 1 calc R . .
C6 C 1.1195(6) 0.8609(4) 0.8701(4) 0.0516(19) Uani 1 1 d . . .
H6 H 1.1302 0.8390 0.8334 0.062 Uiso 1 1 calc R . .
C7 C 1.0593(5) 1.0014(3) 0.7603(3) 0.0368(15) Uani 1 1 d . . .
C8 C 1.0214(6) 1.0612(3) 0.7372(3) 0.0412(16) Uani 1 1 d . . .
H8 H 0.9480 1.0707 0.7276 0.049 Uiso 1 1 calc R . .
C9 C 1.0940(7) 1.1073(4) 0.7283(4) 0.0503(19) Uani 1 1 d . . .
H9 H 1.0685 1.1474 0.7116 0.060 Uiso 1 1 calc R . .
C10 C 1.2026(6) 1.0941(4) 0.7440(3) 0.0487(19) Uani 1 1 d . . .
H10 H 1.2507 1.1259 0.7399 0.058 Uiso 1 1 calc R . .
C11 C 1.2406(6) 1.0349(4) 0.7654(4) 0.059(2) Uani 1 1 d . . .
H11 H 1.3139 1.0256 0.7739 0.071 Uiso 1 1 calc R . .
C12 C 1.1702(6) 0.9888(4) 0.7745(4) 0.056(2) Uani 1 1 d . . .
H12 H 1.1968 0.9487 0.7903 0.067 Uiso 1 1 calc R . .
C13 C 0.9824(6) 0.8724(3) 0.7180(3) 0.0398(16) Uani 1 1 d . . .
C14 C 1.0229(7) 0.8814(4) 0.6631(4) 0.057(2) Uani 1 1 d . . .
H14 H 1.0512 0.9209 0.6564 0.068 Uiso 1 1 calc R . .
C15 C 1.0212(9) 0.8317(6) 0.6184(5) 0.087(3) Uani 1 1 d . . .
H15 H 1.0487 0.8376 0.5819 0.104 Uiso 1 1 calc R . .
C16 C 0.9779(11) 0.7731(6) 0.6286(6) 0.104(4) Uani 1 1 d . . .
H16 H 0.9757 0.7399 0.5983 0.125 Uiso 1 1 calc R . .
C17 C 0.9387(9) 0.7638(4) 0.6824(5) 0.081(3) Uani 1 1 d . . .
H17 H 0.9104 0.7243 0.6888 0.097 Uiso 1 1 calc R . .
C18 C 0.9408(7) 0.8134(4) 0.7282(4) 0.058(2) Uani 1 1 d . . .
H18 H 0.9145 0.8069 0.7652 0.070 Uiso 1 1 calc R . .
C19 C 0.8013(5) 0.9976(3) 0.6147(3) 0.0369(15) Uani 1 1 d . . .
C20 C 0.8398(6) 1.0443(4) 0.5790(3) 0.0482(18) Uani 1 1 d . . .
H20 H 0.8541 1.0853 0.5966 0.058 Uiso 1 1 calc R . .
C21 C 0.8564(7) 1.0292(5) 0.5175(4) 0.060(2) Uani 1 1 d . . .
H21 H 0.8822 1.0607 0.4943 0.073 Uiso 1 1 calc R . .
C22 C 0.8360(6) 0.9692(5) 0.4894(4) 0.059(2) Uani 1 1 d . . .
C23 C 0.7971(6) 0.9233(4) 0.5239(3) 0.053(2) Uani 1 1 d . . .
H23 H 0.7826 0.8827 0.5055 0.064 Uiso 1 1 calc R . .
C24 C 0.7789(5) 0.9366(3) 0.5859(3) 0.0393(16) Uani 1 1 d . . .
C25 C 0.6518(6) 0.8026(3) 0.6255(4) 0.0467(18) Uani 1 1 d . . .
C26 C 0.5973(7) 0.7436(4) 0.6150(5) 0.064(2) Uani 1 1 d . . .
H26 H 0.5862 0.7211 0.5747 0.077 Uiso 1 1 calc R . .
C27 C 0.5616(7) 0.7209(4) 0.6665(5) 0.065(2) Uani 1 1 d . . .
H27 H 0.5254 0.6819 0.6612 0.078 Uiso 1 1 calc R . .
C28 C 0.5779(7) 0.7547(4) 0.7276(5) 0.060(2) Uani 1 1 d . . .
H28 H 0.5524 0.7374 0.7616 0.073 Uiso 1 1 calc R . .
C29 C 0.6301(6) 0.8122(3) 0.7388(4) 0.0456(17) Uani 1 1 d . . .
H29 H 0.6401 0.8344 0.7792 0.055 Uiso 1 1 calc R . .
C30 C 0.6678(5) 0.8362(3) 0.6866(3) 0.0364(15) Uani 1 1 d . . .
C31 C 0.8530(8) 0.9543(6) 0.4213(4) 0.087(3) Uani 1 1 d . . .
H31A H 0.7912 0.9686 0.3856 0.130 Uiso 1 1 calc R . .
H31B H 0.8616 0.9092 0.4173 0.130 Uiso 1 1 calc R . .
H31C H 0.9168 0.9758 0.4177 0.130 Uiso 1 1 calc R . .
C32 C 0.7745(5) 0.8996(3) 0.8909(3) 0.0374(15) Uani 1 1 d . . .
C33 C 0.7989(7) 0.8366(4) 0.9058(4) 0.058(2) Uani 1 1 d . . .
H33 H 0.8120 0.8092 0.8736 0.070 Uiso 1 1 calc R . .
C34 C 0.8036(8) 0.8142(4) 0.9704(4) 0.074(3) Uani 1 1 d . . .
H34 H 0.8223 0.7719 0.9812 0.088 Uiso 1 1 calc R . .
C35 C 0.7816(7) 0.8529(5) 1.0183(4) 0.064(2) Uani 1 1 d . . .
C36 C 0.7600(7) 0.9160(5) 1.0024(4) 0.061(2) Uani 1 1 d . . .
H36 H 0.7478 0.9432 1.0351 0.074 Uiso 1 1 calc R . .
C37 C 0.7557(6) 0.9407(4) 0.9385(3) 0.0472(18) Uani 1 1 d . . .
H37 H 0.7407 0.9836 0.9285 0.057 Uiso 1 1 calc R . .
C38 C 0.7760(9) 0.8268(6) 1.0854(4) 0.100(4) Uani 1 1 d . . .
H38A H 0.7017 0.8193 1.0834 0.150 Uiso 1 1 calc R . .
H38B H 0.8073 0.8571 1.1207 0.150 Uiso 1 1 calc R . .
H38C H 0.8156 0.7874 1.0949 0.150 Uiso 1 1 calc R . .
C39 C 0.5350(5) 1.0123(3) 0.7971(3) 0.0392(16) Uani 1 1 d . . .
C40 C 0.5131(6) 0.9594(4) 0.8310(4) 0.0490(19) Uani 1 1 d . . .
H40 H 0.5199 0.9187 0.8149 0.059 Uiso 1 1 calc R . .
C41 C 0.4811(7) 0.9671(5) 0.8889(4) 0.072(3) Uani 1 1 d . . .
H41 H 0.4648 0.9314 0.9110 0.086 Uiso 1 1 calc R . .
C42 C 0.4730(8) 1.0264(6) 0.9140(5) 0.081(3) Uani 1 1 d . . .
H42 H 0.4491 1.0313 0.9522 0.097 Uiso 1 1 calc R . .
C43 C 0.5001(8) 1.0788(5) 0.8829(5) 0.076(3) Uani 1 1 d . . .
H43 H 0.4985 1.1191 0.9014 0.091 Uiso 1 1 calc R . .
C44 C 0.5296(6) 1.0721(4) 0.8248(4) 0.056(2) Uani 1 1 d . . .
H44 H 0.5463 1.1081 0.8035 0.067 Uiso 1 1 calc R . .
C45 C 0.5543(6) 1.0831(3) 0.6802(3) 0.0385(16) Uani 1 1 d . . .
C46 C 0.4476(7) 1.1020(4) 0.6556(4) 0.061(2) Uani 1 1 d . . .
H46 H 0.3929 1.0761 0.6621 0.073 Uiso 1 1 calc R . .
C47 C 0.4212(8) 1.1599(4) 0.6212(5) 0.073(3) Uani 1 1 d . . .
H47 H 0.3491 1.1727 0.6051 0.088 Uiso 1 1 calc R . .
C48 C 0.5024(9) 1.1979(4) 0.6111(5) 0.074(3) Uani 1 1 d . . .
H48 H 0.4853 1.2362 0.5877 0.089 Uiso 1 1 calc R . .
C49 C 0.6076(8) 1.1792(4) 0.6356(5) 0.071(3) Uani 1 1 d . . .
H49 H 0.6622 1.2050 0.6287 0.085 Uiso 1 1 calc R . .
C50 C 0.6344(7) 1.1224(3) 0.6705(4) 0.0511(19) Uani 1 1 d . . .
H50 H 0.7068 1.1105 0.6876 0.061 Uiso 1 1 calc R . .
C51 C 0.4876(6) 0.9554(3) 0.6598(4) 0.0406(16) Uani 1 1 d . . .
C52 C 0.5027(7) 0.9535(4) 0.5957(4) 0.054(2) Uani 1 1 d . . .
H52 H 0.5563 0.9791 0.5873 0.065 Uiso 1 1 calc R . .
C53 C 0.4404(8) 0.9148(5) 0.5433(5) 0.075(3) Uani 1 1 d . . .
H53 H 0.4520 0.9145 0.5009 0.090 Uiso 1 1 calc R . .
C54 C 0.3623(9) 0.8775(5) 0.5565(6) 0.085(3) Uani 1 1 d . . .
H54 H 0.3204 0.8511 0.5226 0.102 Uiso 1 1 calc R . .
C55 C 0.3445(8) 0.8785(5) 0.6189(6) 0.084(3) Uani 1 1 d . . .
H55 H 0.2906 0.8528 0.6268 0.101 Uiso 1 1 calc R . .
C56 C 0.4056(7) 0.9171(4) 0.6703(4) 0.061(2) Uani 1 1 d . . .
H56 H 0.3919 0.9175 0.7122 0.073 Uiso 1 1 calc R . .
Re2 Re 0.49145(4) 0.75594(2) 0.93051(2) 0.08373(16) Uani 1 1 d . . .
O2 O 0.4975(10) 0.7913(6) 0.8612(5) 0.167(4) Uani 1 1 d . . .
O3 O 0.5865(9) 0.7044(5) 0.9543(7) 0.172(5) Uani 1 1 d . . .
O4 O 0.3702(9) 0.7177(5) 0.9173(6) 0.166(4) Uani 1 1 d . . .
O5 O 0.5012(8) 0.8128(4) 0.9895(4) 0.123(3) Uani 1 1 d . . .


_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 N2 1.741(5) . ?
Re1 O1 1.979(4) . ?
Re1 N1 2.149(5) . ?
Re1 P2 2.5101(17) . ?
Re1 P1 2.5127(17) . ?
Re1 Br1 2.5516(7) . ?
N1 C30 1.358(8) . ?
N1 N3 1.368(7) . ?
N2 C32 1.386(8) . ?
N3 N4 1.330(8) . ?
N3 C24 1.422(9) . ?
N4 C25 1.344(9) . ?
O1 C19 1.341(7) . ?
P1 C13 1.828(6) . ?
P1 C7 1.833(7) . ?
P1 C1 1.834(6) . ?
P2 C51 1.817(7) . ?
P2 C39 1.820(7) . ?
P2 C45 1.838(7) . ?
C1 C2 1.379(9) . ?
C1 C6 1.393(10) . ?
C2 C3 1.379(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.360(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.379(10) . ?
C7 C12 1.398(10) . ?
C8 C9 1.395(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.388(11) . ?
C13 C14 1.392(10) . ?
C14 C15 1.387(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.362(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(12) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.399(9) . ?
C19 C24 1.405(10) . ?
C20 C21 1.384(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(11) . ?
C22 C31 1.515(10) . ?
C23 C24 1.393(9) . ?
C23 H23 0.9300 . ?
C25 C30 1.404(9) . ?
C25 C26 1.409(11) . ?
C26 C27 1.360(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.408(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(9) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.373(10) . ?
C32 C37 1.381(9) . ?
C33 C34 1.396(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.372(12) . ?
C35 C38 1.510(11) . ?
C36 C37 1.402(10) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.383(10) . ?
C39 C44 1.388(10) . ?
C40 C41 1.382(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.362(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.368(14) . ?
C42 H42 0.9300 . ?
C43 C44 1.366(11) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.378(10) . ?
C45 C50 1.380(10) . ?
C46 C47 1.396(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.380(13) . ?
C47 H47 0.9300 . ?
C48 C49 1.359(13) . ?
C48 H48 0.9300 . ?
C49 C50 1.384(10) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.391(10) . ?
C51 C56 1.394(11) . ?
C52 C53 1.401(11) . ?
C52 H52 0.9300 . ?
C53 C54 1.363(14) . ?
C53 H53 0.9300 . ?
C54 C55 1.373(15) . ?
C54 H54 0.9300 . ?
C55 C56 1.382(12) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
Re2 O3 1.600(11) . ?
Re2 O2 1.633(11) . ?
Re2 O5 1.681(7) . ?
Re2 O4 1.706(10) . ?

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
N2 Re1 O1 177.6(2) . . ?
N2 Re1 N1 99.5(2) . . ?
O1 Re1 N1 81.64(18) . . ?
N2 Re1 P2 96.77(17) . . ?
O1 Re1 P2 85.37(13) . . ?
N1 Re1 P2 88.39(14) . . ?
N2 Re1 P1 92.15(17) . . ?
O1 Re1 P1 85.68(13) . . ?
N1 Re1 P1 91.70(14) . . ?
P2 Re1 P1 170.94(5) . . ?
N2 Re1 Br1 90.32(16) . . ?
O1 Re1 Br1 88.72(12) . . ?
N1 Re1 Br1 169.50(14) . . ?
P2 Re1 Br1 86.68(4) . . ?
P1 Re1 Br1 91.71(4) . . ?
C30 N1 N3 104.2(5) . . ?
C30 N1 Re1 128.5(4) . . ?
N3 N1 Re1 127.3(4) . . ?
C32 N2 Re1 171.6(5) . . ?
N4 N3 N1 114.2(5) . . ?
N4 N3 C24 119.1(5) . . ?
N1 N3 C24 126.5(5) . . ?
N3 N4 C25 104.4(5) . . ?
C19 O1 Re1 136.4(4) . . ?
C13 P1 C7 106.0(3) . . ?
C13 P1 C1 104.4(3) . . ?
C7 P1 C1 102.6(3) . . ?
C13 P1 Re1 110.2(2) . . ?
C7 P1 Re1 117.1(2) . . ?
C1 P1 Re1 115.4(2) . . ?
C51 P2 C39 109.3(3) . . ?
C51 P2 C45 100.3(3) . . ?
C39 P2 C45 105.0(3) . . ?
C51 P2 Re1 114.0(2) . . ?
C39 P2 Re1 110.1(2) . . ?
C45 P2 Re1 117.4(2) . . ?
C2 C1 C6 118.4(6) . . ?
C2 C1 P1 119.4(5) . . ?
C6 C1 P1 121.9(5) . . ?
C1 C2 C3 121.4(7) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.2(7) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.1(8) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.0(7) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 118.7(6) . . ?
C8 C7 P1 122.6(5) . . ?
C12 C7 P1 118.7(6) . . ?
C7 C8 C9 119.5(7) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.5(7) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.7(7) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 121.0(7) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C18 C13 C14 119.9(7) . . ?
C18 C13 P1 117.7(5) . . ?
C14 C13 P1 122.2(6) . . ?
C15 C14 C13 120.1(9) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.6(9) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.7(9) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.3(10) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.4(8) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
O1 C19 C20 119.3(6) . . ?
O1 C19 C24 122.3(6) . . ?
C20 C19 C24 118.4(6) . . ?
C21 C20 C19 119.8(7) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 122.1(7) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C23 C22 C21 118.3(7) . . ?
C23 C22 C31 120.6(9) . . ?
C21 C22 C31 121.1(8) . . ?
C22 C23 C24 121.4(8) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 120.0(7) . . ?
C23 C24 N3 118.9(7) . . ?
C19 C24 N3 121.0(5) . . ?
N4 C25 C30 109.8(6) . . ?
N4 C25 C26 129.2(7) . . ?
C30 C25 C26 120.9(7) . . ?
C27 C26 C25 117.1(8) . . ?
C27 C26 H26 121.4 . . ?
C25 C26 H26 121.4 . . ?
C26 C27 C28 121.7(8) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.2 . . ?
C29 C28 C27 122.2(8) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 116.9(7) . . ?
C28 C29 H29 121.5 . . ?
C30 C29 H29 121.5 . . ?
N1 C30 C29 131.5(6) . . ?
N1 C30 C25 107.4(6) . . ?
C29 C30 C25 121.1(6) . . ?
C22 C31 H31A 109.5 . . ?
C22 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C22 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 121.2(6) . . ?
C33 C32 N2 121.3(6) . . ?
C37 C32 N2 117.5(6) . . ?
C32 C33 C34 118.7(7) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C35 C34 C33 121.9(8) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 118.0(7) . . ?
C34 C35 C38 121.5(9) . . ?
C36 C35 C38 120.5(8) . . ?
C35 C36 C37 122.0(7) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C32 C37 C36 118.1(7) . . ?
C32 C37 H37 121.0 . . ?
C36 C37 H37 121.0 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 118.3(7) . . ?
C40 C39 P2 121.9(5) . . ?
C44 C39 P2 119.6(6) . . ?
C41 C40 C39 120.0(8) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.7(9) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.7(8) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 120.3(9) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C39 120.9(8) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C46 C45 C50 118.9(7) . . ?
C46 C45 P2 117.7(6) . . ?
C50 C45 P2 123.4(5) . . ?
C45 C46 C47 120.4(8) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 119.7(8) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C49 C48 C47 119.8(8) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.8(9) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C49 120.4(8) . . ?
C45 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C56 117.1(7) . . ?
C52 C51 P2 116.0(6) . . ?
C56 C51 P2 126.8(6) . . ?
C51 C52 C53 122.7(9) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 H52 118.7 . . ?
C54 C53 C52 118.0(9) . . ?
C54 C53 H53 121.0 . . ?
C52 C53 H53 121.0 . . ?
C53 C54 C55 120.9(9) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C54 C55 C56 120.9(10) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C51 120.4(9) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
O3 Re2 O2 110.3(7) . . ?
O3 Re2 O5 111.6(6) . . ?
O2 Re2 O5 107.4(5) . . ?
O3 Re2 O4 108.4(6) . . ?
O2 Re2 O4 110.5(6) . . ?
O5 Re2 O4 108.7(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 Br1 0.93 2.89 3.513(7) 125.7 .
C8 H8 O1 0.93 2.39 3.108(8) 133.5 .
C23 H23 N4 0.93 2.44 2.756(10) 100.1 .
C29 H29 N2 0.93 2.53 3.198(9) 129.1 .
C50 H50 Br1 0.93 2.91 3.569(8) 128.8 .
C50 H50 O1 0.93 2.34 3.002(8) 127.7 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.608
_refine_diff_density_min         -2.749
_refine_diff_density_rms         0.122
####################################################################### 
# 
# 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_Ren311a
_database_code_depnum_ccdc_archive 'CCDC 1422178'
_audit_update_record             
;
2015-10-09 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H47 Cl N4 O P2 Re, O4 Re'
_chemical_formula_sum            'C56 H47 Cl N4 O5 P2 Re2'
_chemical_formula_weight         1325.76

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7856(4)
_cell_length_b                   20.8513(6)
_cell_length_c                   20.5169(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.012(3)
_cell_angle_gamma                90
_cell_volume                     5201.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13896
_cell_measurement_theta_min      3.6090
_cell_measurement_theta_max      28.9610

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.815
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.49742
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;CrysAlis RED, (2005)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28622
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.491
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             9141
_reflns_number_gt                7758
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material  
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;
_refine_special_details          
;
 Highest peak    2.22  at  0.9383  0.2173  0.8967  [  0.92 A from RE2 ]
 Deepest hole   -2.18  at  0.5282  0.2413  0.4584  [  0.76 A from RE2 ]
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+13.0604P] 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_extinction_coef       .
_refine_ls_number_reflns         9141
_refine_ls_number_parameters     633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.025
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.78144(2) 0.46469(2) 0.25703(2) 0.02554(7) Uani 1 1 d . . . . .
N1 N 0.7297(3) 0.38920(19) 0.18370(19) 0.0306(9) Uani 1 1 d . . . . .
N2 N 0.7782(3) 0.42328(18) 0.32948(19) 0.0281(8) Uani 1 1 d . . . . .
N3 N 0.7413(3) 0.3858(2) 0.1198(2) 0.0370(10) Uani 1 1 d . . . . .
N4 N 0.7006(4) 0.3335(2) 0.0853(2) 0.0505(12) Uani 1 1 d . . . . .
O1 O 0.7894(2) 0.51161(16) 0.17524(16) 0.0319(7) Uani 1 1 d . . . . .
P1 P 0.58693(9) 0.50310(6) 0.22370(6) 0.0294(3) Uani 1 1 d . . . . .
P2 P 0.98046(10) 0.43945(6) 0.27622(6) 0.0298(3) Uani 1 1 d . . . . .
Cl1 Cl 0.83022(10) 0.56193(6) 0.32164(7) 0.0386(3) Uani 1 1 d . . . . .
C1 C 0.5425(4) 0.5115(3) 0.2991(3) 0.0375(12) Uani 1 1 d . . . . .
C2 C 0.5158(4) 0.4589(3) 0.3320(3) 0.0497(15) Uani 1 1 d . . . . .
H2 H 0.5195 0.4178 0.3151 0.060 Uiso 1 1 calc R U . . .
C3 C 0.4836(6) 0.4674(4) 0.3902(4) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.4643 0.4321 0.4117 0.082 Uiso 1 1 calc R U . . .
C4 C 0.4800(6) 0.5274(5) 0.4160(4) 0.079(2) Uani 1 1 d . . . . .
H4 H 0.4547 0.5332 0.4535 0.095 Uiso 1 1 calc R U . . .
C5 C 0.5139(6) 0.5792(4) 0.3866(3) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.5174 0.6195 0.4064 0.084 Uiso 1 1 calc R U . . .
C6 C 0.5426(5) 0.5715(3) 0.3279(3) 0.0507(14) Uani 1 1 d . . . . .
H6 H 0.5623 0.6072 0.3071 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5592(4) 0.5813(2) 0.1821(3) 0.0337(11) Uani 1 1 d . . . . .
C8 C 0.6399(5) 0.6222(3) 0.1755(3) 0.0503(15) Uani 1 1 d . . . . .
H8 H 0.7135 0.6110 0.1945 0.060 Uiso 1 1 calc R U . . .
C9 C 0.6124(6) 0.6792(3) 0.1410(4) 0.0668(19) Uani 1 1 d . . . . .
H9 H 0.6677 0.7058 0.1356 0.080 Uiso 1 1 calc R U . . .
C10 C 0.5054(6) 0.6974(3) 0.1145(4) 0.0674(19) Uani 1 1 d . . . . .
H10 H 0.4878 0.7364 0.0917 0.081 Uiso 1 1 calc R U . . .
C11 C 0.4242(6) 0.6586(3) 0.1216(4) 0.068(2) Uani 1 1 d . . . . .
H11 H 0.3511 0.6714 0.1043 0.081 Uiso 1 1 calc R U . . .
C12 C 0.4499(5) 0.6001(3) 0.1544(3) 0.0560(16) Uani 1 1 d . . . . .
H12 H 0.3939 0.5732 0.1580 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4908(4) 0.4530(2) 0.1601(3) 0.0389(12) Uani 1 1 d . . . . .
C14 C 0.4089(5) 0.4150(3) 0.1706(4) 0.0606(17) Uani 1 1 d . . . . .
H14 H 0.3959 0.4157 0.2128 0.073 Uiso 1 1 calc R U . . .
C15 C 0.3465(6) 0.3760(4) 0.1188(5) 0.085(3) Uani 1 1 d . . . . .
H15 H 0.2923 0.3502 0.1267 0.102 Uiso 1 1 calc R U . . .
C16 C 0.3629(7) 0.3746(4) 0.0564(5) 0.085(3) Uani 1 1 d . . . . .
H16 H 0.3201 0.3481 0.0220 0.102 Uiso 1 1 calc R U . . .
C17 C 0.4424(6) 0.4124(4) 0.0442(4) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.4534 0.4120 0.0015 0.089 Uiso 1 1 calc R U . . .
C18 C 0.5060(5) 0.4510(3) 0.0958(3) 0.0524(15) Uani 1 1 d . . . . .
H18 H 0.5604 0.4764 0.0874 0.063 Uiso 1 1 calc R U . . .
C19 C 0.8039(4) 0.4967(3) 0.1152(2) 0.0359(12) Uani 1 1 d . . . . .
C20 C 0.8399(4) 0.5435(3) 0.0785(3) 0.0470(14) Uani 1 1 d . . . . .
H20 H 0.8537 0.5850 0.0958 0.056 Uiso 1 1 calc R U . . .
C21 C 0.8552(5) 0.5284(4) 0.0171(3) 0.0597(18) Uani 1 1 d . . . . .
H21 H 0.8782 0.5604 -0.0069 0.072 Uiso 1 1 calc R U . . .
C22 C 0.8376(5) 0.4673(4) -0.0105(3) 0.0573(17) Uani 1 1 d . . . . .
C23 C 0.8017(4) 0.4207(3) 0.0248(3) 0.0499(15) Uani 1 1 d . . . . .
H23 H 0.7887 0.3794 0.0071 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7846(4) 0.4351(3) 0.0875(2) 0.0378(12) Uani 1 1 d . . . . .
C25 C 0.8531(6) 0.4516(5) -0.0790(3) 0.086(3) Uani 1 1 d . . . . .
H25A H 0.8456 0.4062 -0.0868 0.129 Uiso 1 1 calc R U . . .
H25B H 0.9250 0.4651 -0.0788 0.129 Uiso 1 1 calc R U . . .
H25C H 0.7984 0.4737 -0.1148 0.129 Uiso 1 1 calc R U . . .
C26 C 0.6610(5) 0.2996(3) 0.1279(3) 0.0456(13) Uani 1 1 d . . . . .
C27 C 0.6074(5) 0.2397(3) 0.1177(4) 0.0636(18) Uani 1 1 d . . . . .
H27 H 0.5961 0.2168 0.0772 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5730(5) 0.2169(3) 0.1694(4) 0.0628(18) Uani 1 1 d . . . . .
H28 H 0.5385 0.1771 0.1645 0.075 Uiso 1 1 calc R U . . .
C29 C 0.5880(5) 0.2518(3) 0.2304(4) 0.0556(16) Uani 1 1 d . . . . .
H29 H 0.5632 0.2341 0.2646 0.067 Uiso 1 1 calc R U . . .
C30 C 0.6376(4) 0.3105(2) 0.2414(3) 0.0432(13) Uani 1 1 d . . . . .
H30 H 0.6455 0.3336 0.2814 0.052 Uiso 1 1 calc R U . . .
C31 C 0.6759(4) 0.3338(2) 0.1890(3) 0.0336(11) Uani 1 1 d . . . . .
C32 C 0.7828(4) 0.3981(2) 0.3928(2) 0.0337(11) Uani 1 1 d . . . . .
C33 C 0.8115(6) 0.3355(3) 0.4095(3) 0.0559(16) Uani 1 1 d . . . . .
H33 H 0.8297 0.3088 0.3783 0.067 Uiso 1 1 calc R U . . .
C34 C 0.8134(6) 0.3120(3) 0.4729(3) 0.0676(19) Uani 1 1 d . . . . .
H34 H 0.8334 0.2695 0.4840 0.081 Uiso 1 1 calc R U . . .
C35 C 0.7863(5) 0.3501(4) 0.5197(3) 0.0588(17) Uani 1 1 d . . . . .
C36 C 0.7616(5) 0.4136(4) 0.5030(3) 0.0595(17) Uani 1 1 d . . . . .
H36 H 0.7466 0.4405 0.5352 0.071 Uiso 1 1 calc R U . . .
C37 C 0.7586(4) 0.4381(3) 0.4406(3) 0.0446(13) Uani 1 1 d . . . . .
H37 H 0.7407 0.4809 0.4302 0.054 Uiso 1 1 calc R U . . .
C38 C 0.7788(7) 0.3232(5) 0.5866(3) 0.093(3) Uani 1 1 d . . . . .
H38A H 0.7942 0.3565 0.6205 0.140 Uiso 1 1 calc R U . . .
H38B H 0.8314 0.2892 0.6017 0.140 Uiso 1 1 calc R U . . .
H38C H 0.7061 0.3068 0.5799 0.140 Uiso 1 1 calc R U . . .
C39 C 1.0673(4) 0.5047(3) 0.2630(2) 0.0349(11) Uani 1 1 d . . . . .
C40 C 1.0258(4) 0.5641(2) 0.2388(3) 0.0368(12) Uani 1 1 d . . . . .
H40 H 0.9509 0.5719 0.2291 0.044 Uiso 1 1 calc R U . . .
C41 C 1.0935(4) 0.6122(3) 0.2289(3) 0.0448(13) Uani 1 1 d . . . . .
H41 H 1.0643 0.6520 0.2123 0.054 Uiso 1 1 calc R U . . .
C42 C 1.2041(4) 0.6008(3) 0.2437(3) 0.0483(14) Uani 1 1 d . . . . .
H42 H 1.2503 0.6332 0.2377 0.058 Uiso 1 1 calc R U . . .
C43 C 1.2463(5) 0.5424(3) 0.2671(3) 0.0549(16) Uani 1 1 d . . . . .
H43 H 1.3211 0.5348 0.2763 0.066 Uiso 1 1 calc R U . . .
C44 C 1.1790(4) 0.4943(3) 0.2773(3) 0.0490(14) Uani 1 1 d . . . . .
H44 H 1.2089 0.4546 0.2939 0.059 Uiso 1 1 calc R U . . .
C45 C 1.0548(4) 0.4117(2) 0.3627(3) 0.0352(11) Uani 1 1 d . . . . .
C46 C 1.0368(4) 0.4424(3) 0.4178(3) 0.0466(14) Uani 1 1 d . . . . .
H46 H 0.9848 0.4750 0.4103 0.056 Uiso 1 1 calc R U . . .
C47 C 1.0950(5) 0.4252(3) 0.4840(3) 0.0572(16) Uani 1 1 d . . . . .
H47 H 1.0806 0.4455 0.5206 0.069 Uiso 1 1 calc R U . . .
C48 C 1.1732(5) 0.3790(3) 0.4960(3) 0.0617(17) Uani 1 1 d . . . . .
H48 H 1.2135 0.3684 0.5408 0.074 Uiso 1 1 calc R U . . .
C49 C 1.1928(5) 0.3476(3) 0.4419(4) 0.0657(19) Uani 1 1 d . . . . .
H49 H 1.2461 0.3157 0.4500 0.079 Uiso 1 1 calc R U . . .
C50 C 1.1329(5) 0.3637(3) 0.3749(3) 0.0531(15) Uani 1 1 d . . . . .
H50 H 1.1455 0.3421 0.3383 0.064 Uiso 1 1 calc R U . . .
C51 C 0.9962(4) 0.3747(2) 0.2207(3) 0.0361(11) Uani 1 1 d . . . . .
C52 C 1.0360(5) 0.3838(3) 0.1655(3) 0.0499(14) Uani 1 1 d . . . . .
H52 H 1.0615 0.4240 0.1579 0.060 Uiso 1 1 calc R U . . .
C53 C 1.0380(6) 0.3341(4) 0.1224(3) 0.072(2) Uani 1 1 d . . . . .
H53 H 1.0651 0.3404 0.0857 0.086 Uiso 1 1 calc R U . . .
C54 C 1.0003(8) 0.2754(4) 0.1333(4) 0.090(3) Uani 1 1 d . . . . .
H54 H 1.0019 0.2417 0.1040 0.108 Uiso 1 1 calc R U . . .
C55 C 0.9599(7) 0.2652(3) 0.1869(4) 0.079(2) Uani 1 1 d . . . . .
H55 H 0.9346 0.2248 0.1938 0.095 Uiso 1 1 calc R U . . .
C56 C 0.9568(5) 0.3148(3) 0.2305(3) 0.0544(15) Uani 1 1 d . . . . .
H56 H 0.9283 0.3081 0.2665 0.065 Uiso 1 1 calc R U . . .
O2 O 0.5873(6) 0.2028(3) 0.4567(5) 0.162(3) Uani 1 1 d . . . . .
O3 O 0.4986(9) 0.2924(5) 0.3576(4) 0.176(4) Uani 1 1 d . . . . .
O4 O 0.3645(6) 0.2206(4) 0.4106(5) 0.159(3) Uani 1 1 d . . . . .
O5 O 0.4988(5) 0.3143(3) 0.4875(3) 0.1000(18) Uani 1 1 d . . . . .
Re2 Re 0.48837(3) 0.25736(2) 0.42765(2) 0.07405(11) Uani 1 1 d . . . . .


_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 N2 1.731(4) . ?
Re1 O1 1.972(3) . ?
Re1 N1 2.136(4) . ?
Re1 Cl1 2.3971(12) . ?
Re1 P1 2.4983(12) . ?
Re1 P2 2.5076(12) . ?
N1 C31 1.366(6) . ?
N1 N3 1.367(5) . ?
N2 C32 1.385(6) . ?
N3 N4 1.316(6) . ?
N3 C24 1.423(6) . ?
N4 C26 1.340(7) . ?
O1 C19 1.338(6) . ?
P1 C1 1.814(5) . ?
P1 C7 1.823(5) . ?
P1 C13 1.821(5) . ?
P2 C51 1.818(5) . ?
P2 C45 1.828(5) . ?
P2 C39 1.828(5) . ?
C1 C6 1.382(8) . ?
C1 C2 1.386(8) . ?
C2 C3 1.391(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.377(7) . ?
C7 C12 1.393(7) . ?
C8 C9 1.374(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.361(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.359(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.382(8) . ?
C13 C18 1.393(8) . ?
C14 C15 1.380(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.361(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.395(8) . ?
C19 C20 1.396(7) . ?
C20 C21 1.369(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(9) . ?
C22 C25 1.513(8) . ?
C23 C24 1.403(7) . ?
C23 H23 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C31 1.404(7) . ?
C26 C27 1.408(8) . ?
C27 C28 1.354(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.410(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.364(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.399(7) . ?
C30 H30 0.9300 . ?
C32 C33 1.370(7) . ?
C32 C37 1.394(7) . ?
C33 C34 1.383(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.378(9) . ?
C35 C38 1.512(8) . ?
C36 C37 1.370(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.377(7) . ?
C39 C44 1.384(7) . ?
C40 C41 1.380(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.372(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.357(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.380(8) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.381(7) . ?
C45 C46 1.380(7) . ?
C46 C47 1.378(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.355(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.377(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.392(8) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C56 1.384(8) . ?
C51 C52 1.389(7) . ?
C52 C53 1.368(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.359(11) . ?
C53 H53 0.9300 . ?
C54 C55 1.366(11) . ?
C54 H54 0.9300 . ?
C55 C56 1.376(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
O2 Re2 1.668(7) . ?
O3 Re2 1.653(8) . ?
O4 Re2 1.696(7) . ?
O5 Re2 1.683(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Re1 O1 178.50(14) . . ?
N2 Re1 N1 98.79(16) . . ?
O1 Re1 N1 81.52(14) . . ?
N2 Re1 Cl1 91.05(13) . . ?
O1 Re1 Cl1 88.73(10) . . ?
N1 Re1 Cl1 169.65(11) . . ?
N2 Re1 P1 96.24(12) . . ?
O1 Re1 P1 85.23(9) . . ?
N1 Re1 P1 88.74(10) . . ?
Cl1 Re1 P1 86.96(4) . . ?
N2 Re1 P2 93.05(12) . . ?
O1 Re1 P2 85.47(9) . . ?
N1 Re1 P2 91.96(10) . . ?
Cl1 Re1 P2 90.74(4) . . ?
P1 Re1 P2 170.46(4) . . ?
C31 N1 N3 103.9(4) . . ?
C31 N1 Re1 128.4(3) . . ?
N3 N1 Re1 127.7(3) . . ?
C32 N2 Re1 171.6(3) . . ?
N4 N3 N1 114.6(4) . . ?
N4 N3 C24 119.6(4) . . ?
N1 N3 C24 125.6(4) . . ?
N3 N4 C26 104.7(4) . . ?
C19 O1 Re1 136.6(3) . . ?
C1 P1 C7 104.2(2) . . ?
C1 P1 C13 110.3(2) . . ?
C7 P1 C13 100.8(2) . . ?
C1 P1 Re1 110.19(16) . . ?
C7 P1 Re1 116.60(16) . . ?
C13 P1 Re1 114.00(17) . . ?
C51 P2 C45 104.4(2) . . ?
C51 P2 C39 105.6(2) . . ?
C45 P2 C39 102.9(2) . . ?
C51 P2 Re1 111.19(16) . . ?
C45 P2 Re1 114.62(16) . . ?
C39 P2 Re1 116.98(16) . . ?
C6 C1 C2 118.5(5) . . ?
C6 C1 P1 119.5(4) . . ?
C2 C1 P1 121.8(4) . . ?
C1 C2 C3 120.0(6) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.1(7) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.9(6) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C8 C7 C12 118.3(5) . . ?
C8 C7 P1 123.8(4) . . ?
C12 C7 P1 117.9(4) . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.8(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.3(6) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C18 117.8(5) . . ?
C14 C13 P1 126.4(5) . . ?
C18 C13 P1 115.8(4) . . ?
C15 C14 C13 120.2(7) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 121.0(8) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.0(7) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 119.4(7) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C13 121.5(6) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
O1 C19 C24 122.1(4) . . ?
O1 C19 C20 119.8(5) . . ?
C24 C19 C20 118.1(5) . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 122.4(6) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 C25 119.9(7) . . ?
C21 C22 C25 121.8(6) . . ?
C22 C23 C24 120.4(6) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.8(5) . . ?
C19 C24 N3 121.4(4) . . ?
C23 C24 N3 117.7(5) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C31 109.9(5) . . ?
N4 C26 C27 129.5(6) . . ?
C31 C26 C27 120.6(6) . . ?
C28 C27 C26 117.1(6) . . ?
C28 C27 H27 121.4 . . ?
C26 C27 H27 121.4 . . ?
C27 C28 C29 121.7(6) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 122.6(6) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C29 C30 C31 116.1(5) . . ?
C29 C30 H30 121.9 . . ?
C31 C30 H30 121.9 . . ?
N1 C31 C30 131.3(5) . . ?
N1 C31 C26 106.9(4) . . ?
C30 C31 C26 121.8(5) . . ?
C33 C32 N2 121.8(5) . . ?
C33 C32 C37 119.6(5) . . ?
N2 C32 C37 118.5(5) . . ?
C32 C33 C34 119.9(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 121.2(6) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 118.1(6) . . ?
C34 C35 C38 121.3(7) . . ?
C36 C35 C38 120.5(7) . . ?
C37 C36 C35 121.9(6) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C32 119.1(5) . . ?
C36 C37 H37 120.4 . . ?
C32 C37 H37 120.4 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 118.3(5) . . ?
C40 C39 P2 122.6(3) . . ?
C44 C39 P2 119.1(4) . . ?
C39 C40 C41 121.2(5) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C42 C41 C40 119.5(5) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C43 C42 C41 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.5(5) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C39 120.3(6) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
C50 C45 C46 118.8(5) . . ?
C50 C45 P2 122.4(4) . . ?
C46 C45 P2 118.7(4) . . ?
C45 C46 C47 120.7(5) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 120.6(6) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 119.8(6) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 120.1(6) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 120.0(6) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C56 C51 C52 118.9(5) . . ?
C56 C51 P2 117.5(4) . . ?
C52 C51 P2 123.3(4) . . ?
C53 C52 C51 120.6(6) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 119.7(7) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 120.9(7) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C54 C55 C56 120.0(7) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 119.9(6) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
O3 Re2 O2 110.9(5) . . ?
O3 Re2 O5 108.2(4) . . ?
O2 Re2 O5 109.8(4) . . ?
O3 Re2 O4 109.9(5) . . ?
O2 Re2 O4 108.8(4) . . ?
O5 Re2 O4 109.1(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 Cl1 0.93 2.77 3.461(6) 131.9 .
C8 H8 O1 0.93 2.37 2.995(6) 124.1 .
C23 H23 N4 0.93 2.42 2.740(8) 99.8 .
C30 H30 N2 0.93 2.51 3.165(7) 127.5 .
C40 H40 Cl1 0.93 2.80 3.431(5) 126.0 .
C40 H40 O1 0.93 2.38 3.098(6) 134.1 .

_refine_diff_density_max         2.217
_refine_diff_density_min         -2.182
_refine_diff_density_rms         0.103

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_ren317
_database_code_depnum_ccdc_archive 'CCDC 1422179'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 Cl2 N2 O P Re S, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H36 Cl2 N4 O P Re S'
_chemical_formula_weight         932.88

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'
S S 0.1246 0.1234 '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'
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'

_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                   10.4203(4)
_cell_length_b                   11.1922(4)
_cell_length_c                   17.5181(6)
_cell_angle_alpha                80.298(3)
_cell_angle_beta                 86.888(3)
_cell_angle_gamma                74.343(3)
_cell_volume                     1939.04(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7731
_cell_measurement_theta_min      3.5327
_cell_measurement_theta_max      29.2442

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.08309
_exptl_crystal_size_mid          0.07883
_exptl_crystal_size_min          0.03508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    3.405
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;CrysAlis RED, (2005)
;
_exptl_absorpt_correction_T_min  0.78932
_exptl_absorpt_correction_T_max  1.00000

_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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14656
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6821
_reflns_number_gt                5370
_reflns_threshold_expression     >2sigma(I)

#========================================================================== 
#
# REFINEMENT DATA

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material  
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0380P)²+0.0000P] 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_extinction_coef       ?
_refine_ls_number_reflns         6821
_refine_ls_number_parameters     472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.57237(2) 0.71605(3) 0.714494(14) 0.02868(9) Uani 1 1 d . . .
N1 N 0.5682(5) 0.8938(5) 0.6457(3) 0.0293(11) Uani 1 1 d . . .
N2 N 0.4488(4) 0.7695(5) 0.7780(3) 0.0331(13) Uani 1 1 d . . .
O1 O 0.7316(4) 0.6592(4) 0.6469(2) 0.0332(10) Uani 1 1 d . . .
S1 S 0.63686(16) 1.07128(16) 0.55320(9) 0.0385(4) Uani 1 1 d . . .
P1 P 0.73652(14) 0.71964(16) 0.80890(9) 0.0308(4) Uani 1 1 d . . .
Cl1 Cl 0.43599(15) 0.69070(15) 0.61287(9) 0.0390(4) Uani 1 1 d . . .
Cl2 Cl 0.59008(16) 0.49831(16) 0.76639(9) 0.0435(4) Uani 1 1 d . . .
C1 C 0.6658(5) 0.7254(6) 0.9071(3) 0.0339(15) Uani 1 1 d . . .
C2 C 0.6260(6) 0.6227(7) 0.9442(4) 0.0430(17) Uani 1 1 d . . .
H2 H 0.6375 0.5531 0.9195 0.052 Uiso 1 1 calc R . .
C3 C 0.5692(7) 0.6212(8) 1.0172(4) 0.052(2) Uani 1 1 d . . .
H3 H 0.5420 0.5513 1.0412 0.063 Uiso 1 1 calc R . .
C4 C 0.5529(7) 0.7233(8) 1.0544(4) 0.0505(19) Uani 1 1 d . . .
H4 H 0.5146 0.7230 1.1037 0.061 Uiso 1 1 calc R . .
C5 C 0.5932(7) 0.8241(8) 1.0187(4) 0.056(2) Uani 1 1 d . . .
H5 H 0.5827 0.8932 1.0437 0.067 Uiso 1 1 calc R . .
C6 C 0.6499(7) 0.8256(7) 0.9455(4) 0.0485(18) Uani 1 1 d . . .
H6 H 0.6776 0.8955 0.9220 0.058 Uiso 1 1 calc R . .
C7 C 0.8804(6) 0.5815(7) 0.8263(3) 0.0389(16) Uani 1 1 d . . .
C8 C 0.9619(6) 0.5695(7) 0.8886(4) 0.0506(19) Uani 1 1 d . . .
H8 H 0.9444 0.6317 0.9198 0.061 Uiso 1 1 calc R . .
C9 C 1.0700(7) 0.4646(8) 0.9045(4) 0.061(2) Uani 1 1 d . . .
H9 H 1.1253 0.4578 0.9458 0.073 Uiso 1 1 calc R . .
C10 C 1.0955(7) 0.3722(8) 0.8603(5) 0.059(2) Uani 1 1 d . . .
H10 H 1.1678 0.3023 0.8716 0.071 Uiso 1 1 calc R . .
C11 C 1.0148(6) 0.3815(7) 0.7990(4) 0.0503(18) Uani 1 1 d . . .
H11 H 1.0324 0.3184 0.7685 0.060 Uiso 1 1 calc R . .
C12 C 0.9068(6) 0.4858(6) 0.7830(4) 0.0414(16) Uani 1 1 d . . .
H12 H 0.8511 0.4912 0.7421 0.050 Uiso 1 1 calc R . .
C13 C 0.8055(6) 0.8549(6) 0.7910(3) 0.0362(15) Uani 1 1 d . . .
C14 C 0.9421(6) 0.8438(8) 0.7886(4) 0.0500(19) Uani 1 1 d . . .
H14 H 1.0025 0.7648 0.7967 0.060 Uiso 1 1 calc R . .
C15 C 0.9870(8) 0.9506(9) 0.7743(4) 0.064(2) Uani 1 1 d . . .
H15 H 1.0781 0.9432 0.7722 0.077 Uiso 1 1 calc R . .
C16 C 0.8996(9) 1.0669(9) 0.7630(5) 0.069(2) Uani 1 1 d . . .
H16 H 0.9316 1.1380 0.7539 0.083 Uiso 1 1 calc R . .
C17 C 0.7645(9) 1.0800(7) 0.7651(4) 0.058(2) Uani 1 1 d . . .
H17 H 0.7050 1.1595 0.7581 0.069 Uiso 1 1 calc R . .
C18 C 0.7181(7) 0.9737(6) 0.7779(4) 0.0436(17) Uani 1 1 d . . .
H18 H 0.6269 0.9821 0.7776 0.052 Uiso 1 1 calc R . .
C19 C 0.4484(6) 0.9916(6) 0.6264(3) 0.0322(14) Uani 1 1 d . . .
C20 C 0.3182(6) 0.9886(6) 0.6495(3) 0.0356(15) Uani 1 1 d . . .
H20 H 0.3014 0.9190 0.6812 0.043 Uiso 1 1 calc R . .
C21 C 0.2159(6) 1.0928(7) 0.6234(4) 0.0436(17) Uani 1 1 d . . .
H21 H 0.1289 1.0934 0.6389 0.052 Uiso 1 1 calc R . .
C22 C 0.2387(7) 1.1962(7) 0.5750(4) 0.0452(17) Uani 1 1 d . . .
H22 H 0.1673 1.2645 0.5582 0.054 Uiso 1 1 calc R . .
C23 C 0.3654(6) 1.1990(6) 0.5514(4) 0.0416(16) Uani 1 1 d . . .
H23 H 0.3810 1.2683 0.5188 0.050 Uiso 1 1 calc R . .
C24 C 0.4706(6) 1.0953(6) 0.5775(3) 0.0358(15) Uani 1 1 d . . .
C25 C 0.6720(6) 0.9252(6) 0.6099(3) 0.0301(14) Uani 1 1 d . . .
C26 C 0.8068(6) 0.8453(6) 0.6107(3) 0.0350(15) Uani 1 1 d . . .
C27 C 0.9137(6) 0.8979(7) 0.5888(4) 0.0461(18) Uani 1 1 d . . .
H27 H 0.8984 0.9848 0.5791 0.055 Uiso 1 1 calc R . .
C28 C 1.0388(6) 0.8241(8) 0.5815(4) 0.053(2) Uani 1 1 d . . .
H28 H 1.1093 0.8602 0.5687 0.063 Uiso 1 1 calc R . .
C29 C 1.0611(7) 0.6956(9) 0.5931(4) 0.060(2) Uani 1 1 d . . .
H29 H 1.1469 0.6455 0.5872 0.072 Uiso 1 1 calc R . .
C30 C 0.9591(6) 0.6398(7) 0.6133(4) 0.0512(19) Uani 1 1 d . . .
H30 H 0.9752 0.5529 0.6198 0.061 Uiso 1 1 calc R . .
C31 C 0.8306(6) 0.7156(6) 0.6239(3) 0.0353(15) Uani 1 1 d . . .
C32 C 0.3586(6) 0.7971(7) 0.8394(4) 0.0389(16) Uani 1 1 d . . .
C33 C 0.3017(6) 0.7038(7) 0.8753(4) 0.0485(18) Uani 1 1 d . . .
H33 H 0.3164 0.6285 0.8562 0.058 Uiso 1 1 calc R . .
C34 C 0.2218(7) 0.7245(9) 0.9408(5) 0.064(2) Uani 1 1 d . . .
H34 H 0.1840 0.6618 0.9656 0.077 Uiso 1 1 calc R . .
C35 C 0.1980(8) 0.8351(10) 0.9694(4) 0.065(2) Uani 1 1 d . . .
C36 C 0.2496(8) 0.9288(9) 0.9297(5) 0.068(2) Uani 1 1 d . . .
H36 H 0.2298 1.0060 0.9469 0.081 Uiso 1 1 calc R . .
C37 C 0.3300(7) 0.9114(8) 0.8649(4) 0.0524(19) Uani 1 1 d . . .
H37 H 0.3642 0.9759 0.8389 0.063 Uiso 1 1 calc R . .
C38 C 0.1194(11) 0.8496(13) 1.0434(6) 0.125(5) Uani 1 1 d . . .
H38A H 0.1620 0.7844 1.0840 0.187 Uiso 1 1 calc R . .
H38B H 0.0307 0.8437 1.0363 0.187 Uiso 1 1 calc R . .
H38C H 0.1152 0.9301 1.0571 0.187 Uiso 1 1 calc R . .
C96 C 1.3115(9) 0.4155(8) 0.6939(5) 0.077(3) Uani 1 1 d . . .
H96A H 1.2374 0.4152 0.6637 0.116 Uiso 1 1 calc R . .
H96B H 1.3781 0.4416 0.6602 0.116 Uiso 1 1 calc R . .
H96C H 1.2817 0.4727 0.7303 0.116 Uiso 1 1 calc R . .
C97 C 1.3673(8) 0.2914(9) 0.7349(5) 0.062(2) Uani 1 1 d . . .
C98 C 0.6708(9) 0.3997(10) 0.5741(6) 0.105(4) Uani 1 1 d . . .
H98A H 0.6129 0.3845 0.6170 0.157 Uiso 1 1 calc R . .
H98B H 0.6576 0.3565 0.5335 0.157 Uiso 1 1 calc R . .
H98C H 0.6510 0.4883 0.5552 0.157 Uiso 1 1 calc R . .
C99 C 0.8061(11) 0.3548(9) 0.5987(5) 0.075(3) Uani 1 1 d . . .
N98 N 1.4107(8) 0.1934(8) 0.7682(5) 0.084(2) Uani 1 1 d . . .
N99 N 0.9103(9) 0.3195(10) 0.6209(6) 0.114(3) Uani 1 1 d . . .


_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 N2 1.704(5) . ?
Re1 O1 2.008(4) . ?
Re1 N1 2.136(5) . ?
Re1 Cl2 2.4143(16) . ?
Re1 Cl1 2.4357(14) . ?
Re1 P1 2.4555(15) . ?
N1 C25 1.321(7) . ?
N1 C19 1.433(7) . ?
N2 C32 1.409(8) . ?
O1 C31 1.359(7) . ?
S1 C24 1.721(6) . ?
S1 C25 1.722(6) . ?
P1 C13 1.819(7) . ?
P1 C7 1.836(6) . ?
P1 C1 1.839(6) . ?
C1 C6 1.371(9) . ?
C1 C2 1.375(9) . ?
C2 C3 1.379(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.353(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.375(9) . ?
C7 C8 1.386(8) . ?
C8 C9 1.391(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.356(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.385(9) . ?
C13 C14 1.394(8) . ?
C14 C15 1.378(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.362(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.387(8) . ?
C19 C20 1.402(8) . ?
C20 C21 1.381(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(8) . ?
C23 H23 0.9300 . ?
C25 C26 1.446(8) . ?
C26 C31 1.386(9) . ?
C26 C27 1.403(8) . ?
C27 C28 1.354(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.374(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.400(9) . ?
C30 H30 0.9300 . ?
C32 C37 1.377(10) . ?
C32 C33 1.383(9) . ?
C33 C34 1.394(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(12) . ?
C35 C38 1.504(11) . ?
C36 C37 1.383(10) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C96 C97 1.434(12) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 N98 1.137(10) . ?
C98 C99 1.427(13) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 N99 1.118(11) . ?

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
N2 Re1 O1 173.54(19) . . ?
N2 Re1 N1 97.2(2) . . ?
O1 Re1 N1 81.78(17) . . ?
N2 Re1 Cl2 93.15(17) . . ?
O1 Re1 Cl2 88.62(13) . . ?
N1 Re1 Cl2 167.71(13) . . ?
N2 Re1 Cl1 98.94(15) . . ?
O1 Re1 Cl1 87.35(11) . . ?
N1 Re1 Cl1 85.14(12) . . ?
Cl2 Re1 Cl1 86.77(5) . . ?
N2 Re1 P1 88.83(15) . . ?
O1 Re1 P1 84.97(11) . . ?
N1 Re1 P1 97.00(12) . . ?
Cl2 Re1 P1 89.75(5) . . ?
Cl1 Re1 P1 171.64(5) . . ?
C25 N1 C19 110.6(5) . . ?
C25 N1 Re1 125.4(4) . . ?
C19 N1 Re1 123.8(4) . . ?
C32 N2 Re1 170.5(4) . . ?
C31 O1 Re1 128.7(4) . . ?
C24 S1 C25 90.3(3) . . ?
C13 P1 C7 105.6(3) . . ?
C13 P1 C1 102.8(3) . . ?
C7 P1 C1 101.3(3) . . ?
C13 P1 Re1 115.65(19) . . ?
C7 P1 Re1 116.9(2) . . ?
C1 P1 Re1 112.58(18) . . ?
C6 C1 C2 118.1(6) . . ?
C6 C1 P1 124.1(5) . . ?
C2 C1 P1 117.8(5) . . ?
C1 C2 C3 121.1(7) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.8(7) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C12 C7 C8 118.4(6) . . ?
C12 C7 P1 123.0(4) . . ?
C8 C7 P1 118.5(5) . . ?
C7 C8 C9 120.1(7) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.6(7) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.4(7) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 121.3(6) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C18 C13 C14 118.8(6) . . ?
C18 C13 P1 118.3(5) . . ?
C14 C13 P1 122.8(5) . . ?
C15 C14 C13 119.6(7) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.9(7) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.5(8) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 119.2(8) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C13 121.0(7) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C24 C19 C20 120.1(5) . . ?
C24 C19 N1 113.0(5) . . ?
C20 C19 N1 126.9(6) . . ?
C21 C20 C19 117.7(6) . . ?
C21 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
C20 C21 C22 122.0(6) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 118.5(6) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C19 C24 C23 121.2(6) . . ?
C19 C24 S1 110.9(5) . . ?
C23 C24 S1 127.9(5) . . ?
N1 C25 C26 125.8(5) . . ?
N1 C25 S1 115.1(4) . . ?
C26 C25 S1 118.9(4) . . ?
C31 C26 C27 118.8(6) . . ?
C31 C26 C25 120.6(5) . . ?
C27 C26 C25 120.1(6) . . ?
C28 C27 C26 121.1(7) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.7(6) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 121.4(7) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 119.1(7) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
O1 C31 C26 121.5(5) . . ?
O1 C31 C30 118.6(6) . . ?
C26 C31 C30 119.9(6) . . ?
C37 C32 C33 120.5(6) . . ?
C37 C32 N2 121.8(6) . . ?
C33 C32 N2 117.7(6) . . ?
C32 C33 C34 118.8(7) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C35 C34 C33 121.4(8) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 118.4(7) . . ?
C34 C35 C38 119.5(9) . . ?
C36 C35 C38 122.1(9) . . ?
C35 C36 C37 121.8(8) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C32 C37 C36 118.9(8) . . ?
C32 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C97 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N98 C97 C96 179.2(10) . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N99 C99 C98 177.3(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 Cl2 0.93 2.71 3.292(6) 121.3 .
C12 H12 O1 0.93 2.40 3.127(7) 134.7 .
C20 H20 N2 0.93 2.44 3.099(8) 127.5 .
C27 H27 S1 0.93 2.67 3.040(7) 104.5 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.800
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.130
####################################################################### 
# 
# 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_ren323
_database_code_depnum_ccdc_archive 'CCDC 1422180'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 Br2 N2 O P Re S'
_chemical_formula_sum            'C38 H30 Br2 N2 O P Re S'
_chemical_formula_weight         939.69

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0403(4)
_cell_length_b                   22.9911(8)
_cell_length_c                   14.5963(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.736(3)
_cell_angle_gamma                90.00
_cell_volume                     3367.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7450
_cell_measurement_theta_min      3.3009
_cell_measurement_theta_max      29.1775

_exptl_crystal_description       polyhedra
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    6.125
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;CrysAlis RED, (2005)
;
_exptl_absorpt_correction_T_min  0.46639
_exptl_absorpt_correction_T_max  1.00000

_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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17314
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5914
_reflns_number_gt                4883
_reflns_threshold_expression     >2sigma(I)

#========================================================================== 
#
# REFINEMENT DATA

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material  
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0190P)²+0.0000P] 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_extinction_coef       ?
_refine_ls_number_reflns         5914
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0518
_refine_ls_wR_factor_gt          0.0490
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_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 0.468738(15) 0.101732(6) 0.234043(10) 0.02439(6) Uani 1 1 d . . .
N1 N 0.5245(3) 0.03515(13) 0.3350(2) 0.0277(7) Uani 1 1 d . . .
N2 N 0.3329(3) 0.06551(12) 0.1866(2) 0.0256(7) Uani 1 1 d . . .
O1 O 0.6319(3) 0.14104(10) 0.28902(18) 0.0322(6) Uani 1 1 d . . .
P1 P 0.44201(10) 0.18090(4) 0.12336(7) 0.0273(2) Uani 1 1 d . . .
S1 S 0.67070(12) -0.04212(5) 0.41700(8) 0.0451(3) Uani 1 1 d . . .
Br1 Br 0.63292(4) 0.049512(19) 0.13332(3) 0.04009(12) Uani 1 1 d . . .
Br2 Br 0.34475(4) 0.155075(19) 0.36089(3) 0.03841(11) Uani 1 1 d . . .
C1 C 0.2708(4) 0.20251(16) 0.0925(3) 0.0291(9) Uani 1 1 d . . .
C2 C 0.1653(4) 0.19083(19) 0.1488(3) 0.0435(11) Uani 1 1 d . . .
H2 H 0.1809 0.1718 0.2043 0.052 Uiso 1 1 calc R . .
C3 C 0.0384(5) 0.2070(2) 0.1233(3) 0.0549(13) Uani 1 1 d . . .
H3 H -0.0313 0.1995 0.1620 0.066 Uiso 1 1 calc R . .
C4 C 0.0129(5) 0.2345(2) 0.0406(4) 0.0521(13) Uani 1 1 d . . .
H4 H -0.0740 0.2446 0.0233 0.062 Uiso 1 1 calc R . .
C5 C 0.1148(5) 0.24691(19) -0.0158(3) 0.0455(12) Uani 1 1 d . . .
H5 H 0.0982 0.2660 -0.0712 0.055 Uiso 1 1 calc R . .
C6 C 0.2427(4) 0.23087(18) 0.0102(3) 0.0399(11) Uani 1 1 d . . .
H6 H 0.3121 0.2393 -0.0284 0.048 Uiso 1 1 calc R . .
C7 C 0.5052(4) 0.16884(16) 0.0084(3) 0.0278(9) Uani 1 1 d . . .
C8 C 0.5895(5) 0.20645(18) -0.0362(3) 0.0438(12) Uani 1 1 d . . .
H8 H 0.6241 0.2387 -0.0051 0.053 Uiso 1 1 calc R . .
C9 C 0.6226(6) 0.1969(2) -0.1253(3) 0.0585(14) Uani 1 1 d . . .
H9 H 0.6806 0.2222 -0.1538 0.070 Uiso 1 1 calc R . .
C10 C 0.5704(5) 0.1499(2) -0.1730(3) 0.0568(14) Uani 1 1 d . . .
H10 H 0.5924 0.1440 -0.2338 0.068 Uiso 1 1 calc R . .
C11 C 0.4865(5) 0.1122(2) -0.1313(3) 0.0469(12) Uani 1 1 d . . .
H11 H 0.4505 0.0807 -0.1635 0.056 Uiso 1 1 calc R . .
C12 C 0.4555(4) 0.12119(18) -0.0405(3) 0.0385(11) Uani 1 1 d . . .
H12 H 0.4004 0.0948 -0.0116 0.046 Uiso 1 1 calc R . .
C13 C 0.5238(4) 0.24687(16) 0.1636(3) 0.0322(10) Uani 1 1 d . . .
C14 C 0.6621(5) 0.2491(2) 0.1705(3) 0.0460(12) Uani 1 1 d . . .
H14 H 0.7121 0.2168 0.1547 0.055 Uiso 1 1 calc R . .
C15 C 0.7254(6) 0.2992(2) 0.2008(4) 0.0613(15) Uani 1 1 d . . .
H15 H 0.8180 0.3008 0.2034 0.074 Uiso 1 1 calc R . .
C16 C 0.6526(7) 0.3464(2) 0.2270(4) 0.0688(17) Uani 1 1 d . . .
H16 H 0.6956 0.3801 0.2471 0.083 Uiso 1 1 calc R . .
C17 C 0.5175(7) 0.3437(2) 0.2235(4) 0.0665(16) Uani 1 1 d . . .
H17 H 0.4686 0.3757 0.2425 0.080 Uiso 1 1 calc R . .
C18 C 0.4512(5) 0.29455(18) 0.1922(3) 0.0460(12) Uani 1 1 d . . .
H18 H 0.3586 0.2934 0.1903 0.055 Uiso 1 1 calc R . .
C31 C 0.4377(4) -0.00929(17) 0.3620(3) 0.0331(10) Uani 1 1 d . . .
C30 C 0.2993(4) -0.00899(19) 0.3552(3) 0.0379(11) Uani 1 1 d . . .
H30 H 0.2540 0.0229 0.3304 0.046 Uiso 1 1 calc R . .
C29 C 0.2306(5) -0.05633(19) 0.3855(3) 0.0450(12) Uani 1 1 d . . .
H29 H 0.1381 -0.0568 0.3798 0.054 Uiso 1 1 calc R . .
C28 C 0.2964(5) -0.1034(2) 0.4244(3) 0.0504(13) Uani 1 1 d . . .
H28 H 0.2476 -0.1356 0.4425 0.061 Uiso 1 1 calc R . .
C27 C 0.4318(5) -0.10355(19) 0.4370(3) 0.0492(13) Uani 1 1 d . . .
H27 H 0.4755 -0.1346 0.4656 0.059 Uiso 1 1 calc R . .
C26 C 0.5025(5) -0.05566(18) 0.4057(3) 0.0399(11) Uani 1 1 d . . .
C25 C 0.6482(4) 0.02451(17) 0.3620(3) 0.0318(10) Uani 1 1 d . . .
C24 C 0.7607(4) 0.06413(18) 0.3565(3) 0.0353(10) Uani 1 1 d . . .
C23 C 0.8876(4) 0.0478(2) 0.3932(3) 0.0440(11) Uani 1 1 d . . .
H23 H 0.9012 0.0095 0.4117 0.053 Uiso 1 1 calc R . .
C22 C 0.9894(4) 0.0859(2) 0.4023(3) 0.0532(13) Uani 1 1 d . . .
H22 H 1.0717 0.0740 0.4265 0.064 Uiso 1 1 calc R . .
C21 C 0.9693(4) 0.1435(2) 0.3749(3) 0.0483(12) Uani 1 1 d . . .
H21 H 1.0380 0.1703 0.3823 0.058 Uiso 1 1 calc R . .
C20 C 0.8493(4) 0.1607(2) 0.3373(3) 0.0417(11) Uani 1 1 d . . .
H20 H 0.8386 0.1993 0.3192 0.050 Uiso 1 1 calc R . .
C19 C 0.7424(4) 0.12259(19) 0.3250(3) 0.0334(10) Uani 1 1 d . . .
C32 C 0.2304(4) 0.03102(16) 0.1523(3) 0.0291(9) Uani 1 1 d . . .
C33 C 0.1008(4) 0.03924(18) 0.1810(3) 0.0354(10) Uani 1 1 d . . .
H33 H 0.0815 0.0698 0.2202 0.042 Uiso 1 1 calc R . .
C34 C 0.0011(4) 0.00201(19) 0.1511(3) 0.0406(11) Uani 1 1 d . . .
H34 H -0.0855 0.0079 0.1700 0.049 Uiso 1 1 calc R . .
C35 C 0.0278(5) -0.04412(19) 0.0933(3) 0.0401(11) Uani 1 1 d . . .
C36 C 0.1565(5) -0.05147(18) 0.0655(3) 0.0432(11) Uani 1 1 d . . .
H36 H 0.1754 -0.0822 0.0265 0.052 Uiso 1 1 calc R . .
C37 C 0.2580(4) -0.01470(17) 0.0935(3) 0.0365(10) Uani 1 1 d . . .
H37 H 0.3440 -0.0204 0.0734 0.044 Uiso 1 1 calc R . .
C38 C -0.0815(5) -0.0845(2) 0.0603(4) 0.0621(15) Uani 1 1 d . . .
H38A H -0.0907 -0.0822 -0.0053 0.093 Uiso 1 1 calc R . .
H38B H -0.1638 -0.0733 0.0871 0.093 Uiso 1 1 calc R . .
H38C H -0.0597 -0.1236 0.0780 0.093 Uiso 1 1 calc R . .


_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 N2 1.725(3) . ?
Re1 O1 2.016(3) . ?
Re1 N1 2.186(3) . ?
Re1 P1 2.4431(10) . ?
Re1 Br1 2.5430(4) . ?
Re1 Br2 2.5732(4) . ?
N1 C25 1.314(5) . ?
N1 C31 1.407(5) . ?
N2 C32 1.381(5) . ?
O1 C19 1.285(5) . ?
P1 C13 1.814(4) . ?
P1 C7 1.833(4) . ?
P1 C1 1.833(4) . ?
S1 C26 1.720(5) . ?
S1 C25 1.741(4) . ?
C1 C2 1.386(6) . ?
C1 C6 1.388(5) . ?
C2 C3 1.368(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.386(6) . ?
C7 C12 1.391(5) . ?
C8 C9 1.370(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.388(6) . ?
C13 C14 1.389(6) . ?
C14 C15 1.382(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C31 C30 1.390(6) . ?
C31 C26 1.393(6) . ?
C30 C29 1.370(6) . ?
C30 H30 0.9300 . ?
C29 C28 1.381(6) . ?
C29 H29 0.9300 . ?
C28 C27 1.367(7) . ?
C28 H28 0.9300 . ?
C27 C26 1.394(6) . ?
C27 H27 0.9300 . ?
C25 C24 1.455(6) . ?
C24 C23 1.418(6) . ?
C24 C19 1.430(6) . ?
C23 C22 1.349(6) . ?
C23 H23 0.9300 . ?
C22 C21 1.395(7) . ?
C22 H22 0.9300 . ?
C21 C20 1.368(6) . ?
C21 H21 0.9300 . ?
C20 C19 1.392(6) . ?
C20 H20 0.9300 . ?
C32 C37 1.390(5) . ?
C32 C33 1.392(5) . ?
C33 C34 1.378(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(6) . ?
C35 C38 1.505(6) . ?
C36 C37 1.377(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
N2 Re1 O1 177.64(12) . . ?
N2 Re1 N1 96.65(13) . . ?
O1 Re1 N1 81.78(11) . . ?
N2 Re1 P1 91.41(10) . . ?
O1 Re1 P1 90.05(8) . . ?
N1 Re1 P1 171.21(9) . . ?
N2 Re1 Br1 93.36(10) . . ?
O1 Re1 Br1 84.75(7) . . ?
N1 Re1 Br1 84.36(8) . . ?
P1 Re1 Br1 91.69(3) . . ?
N2 Re1 Br2 97.18(10) . . ?
O1 Re1 Br2 84.55(7) . . ?
N1 Re1 Br2 88.19(8) . . ?
P1 Re1 Br2 94.30(3) . . ?
Br1 Re1 Br2 167.733(15) . . ?
C25 N1 C31 111.6(3) . . ?
C25 N1 Re1 123.6(3) . . ?
C31 N1 Re1 123.3(2) . . ?
C32 N2 Re1 173.8(3) . . ?
C19 O1 Re1 134.1(3) . . ?
C13 P1 C7 104.90(18) . . ?
C13 P1 C1 105.38(18) . . ?
C7 P1 C1 99.44(18) . . ?
C13 P1 Re1 111.66(13) . . ?
C7 P1 Re1 117.30(12) . . ?
C1 P1 Re1 116.61(13) . . ?
C26 S1 C25 90.1(2) . . ?
C2 C1 C6 117.7(4) . . ?
C2 C1 P1 122.0(3) . . ?
C6 C1 P1 120.3(3) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.6(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 121.9(4) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C8 C7 C12 117.7(4) . . ?
C8 C7 P1 124.7(3) . . ?
C12 C7 P1 117.4(3) . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.3(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 121.3(4) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C18 C13 C14 118.8(4) . . ?
C18 C13 P1 121.4(3) . . ?
C14 C13 P1 119.7(3) . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.3(5) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 119.6(5) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C30 C31 C26 119.2(4) . . ?
C30 C31 N1 127.1(4) . . ?
C26 C31 N1 113.6(4) . . ?
C29 C30 C31 119.0(4) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C27 C28 C29 121.3(4) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C27 C26 117.9(4) . . ?
C28 C27 H27 121.1 . . ?
C26 C27 H27 121.1 . . ?
C31 C26 C27 121.3(4) . . ?
C31 C26 S1 110.4(3) . . ?
C27 C26 S1 128.3(4) . . ?
N1 C25 C24 126.5(4) . . ?
N1 C25 S1 114.2(3) . . ?
C24 C25 S1 119.1(3) . . ?
C23 C24 C19 118.4(4) . . ?
C23 C24 C25 120.3(4) . . ?
C19 C24 C25 120.9(4) . . ?
C22 C23 C24 122.3(5) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C22 C21 119.0(4) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C20 C19 122.4(5) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
O1 C19 C20 119.8(4) . . ?
O1 C19 C24 122.8(4) . . ?
C20 C19 C24 117.3(4) . . ?
N2 C32 C37 119.9(4) . . ?
N2 C32 C33 120.4(3) . . ?
C37 C32 C33 119.6(4) . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 121.0(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 118.3(4) . . ?
C36 C35 C38 120.8(4) . . ?
C34 C35 C38 120.9(4) . . ?
C35 C36 C37 122.0(4) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C32 119.2(4) . . ?
C36 C37 H37 120.4 . . ?
C32 C37 H37 120.4 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 Br2 0.93 2.80 3.629(5) 148.7 .
C30 H30 N2 0.93 2.47 3.025(5) 118.6 .
C23 H23 S1 0.93 2.60 3.031(5) 108.5 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_ren347a
_database_code_depnum_ccdc_archive 'CCDC 1422181'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H45 Br N2 O P2 Re S, C18 H15 P, O4 Re'
_chemical_formula_sum            'C74 H60 Br N2 O5 P3 Re2 S'
_chemical_formula_weight         1634.52

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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 '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                   11.6599(3)
_cell_length_b                   17.4480(4)
_cell_length_c                   18.3654(5)
_cell_angle_alpha                99.887(2)
_cell_angle_beta                 107.017(2)
_cell_angle_gamma                108.687(2)
_cell_volume                     3235.74(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13955
_cell_measurement_theta_min      3.4297
_cell_measurement_theta_max      29.2040

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    4.515
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;CrysAlis RED, (2005)
;
_exptl_absorpt_correction_T_min  0.36977
_exptl_absorpt_correction_T_max  1.00000

_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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28741
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11365
_reflns_number_gt                9362
_reflns_threshold_expression     >2sigma(I)

#========================================================================== 
#
# REFINEMENT DATA

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material  
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0316P)²+0.0000P] 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_extinction_coef       ?
_refine_ls_number_reflns         11365
_refine_ls_number_parameters     794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.012
_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 0.802009(17) 0.674723(9) 0.344619(9) 0.02372(6) Uani 1 1 d . . .
Re2 Re 0.31935(2) 0.933363(14) 0.209685(12) 0.05065(8) Uani 1 1 d . . .
Br1 Br 0.98535(5) 0.62163(3) 0.35189(3) 0.03727(12) Uani 1 1 d . . .
P1 P 0.92525(12) 0.75720(6) 0.48953(6) 0.0276(3) Uani 1 1 d . . .
P2 P 0.69938(12) 0.60327(7) 0.19619(6) 0.0302(3) Uani 1 1 d . . .
P3 P 0.9826(2) 0.77675(10) 0.81612(9) 0.0695(5) Uani 1 1 d . . .
O1 O 0.9072(3) 0.77451(16) 0.32179(15) 0.0291(7) Uani 1 1 d . . .
O2 O 0.3157(5) 0.8882(4) 0.2841(3) 0.1030(17) Uani 1 1 d . . .
O3 O 0.4597(5) 0.9472(3) 0.1943(2) 0.0855(14) Uani 1 1 d . . .
O4 O 0.1946(6) 0.8756(4) 0.1265(3) 0.152(3) Uani 1 1 d . . .
O5 O 0.3165(9) 1.0305(4) 0.2378(4) 0.160(3) Uani 1 1 d . . .
S1 S 0.54841(13) 0.83571(8) 0.30231(7) 0.0420(3) Uani 1 1 d . . .
N1 N 0.6699(3) 0.7377(2) 0.33680(18) 0.0264(8) Uani 1 1 d . . .
N2 N 0.7157(3) 0.58313(19) 0.36192(18) 0.0248(8) Uani 1 1 d . . .
C1 C 0.9172(5) 0.6842(2) 0.5499(2) 0.0321(11) Uani 1 1 d . . .
C2 C 0.8015(5) 0.6447(3) 0.5614(2) 0.0364(12) Uani 1 1 d . . .
H2 H 0.7304 0.6587 0.5410 0.044 Uiso 1 1 calc R . .
C3 C 0.7920(6) 0.5851(3) 0.6028(3) 0.0475(14) Uani 1 1 d . . .
H3 H 0.7149 0.5594 0.6104 0.057 Uiso 1 1 calc R . .
C4 C 0.8959(6) 0.5643(3) 0.6323(3) 0.0515(15) Uani 1 1 d . . .
H4 H 0.8892 0.5241 0.6598 0.062 Uiso 1 1 calc R . .
C5 C 1.0110(6) 0.6027(3) 0.6217(3) 0.0529(14) Uani 1 1 d . . .
H5 H 1.0814 0.5881 0.6422 0.063 Uiso 1 1 calc R . .
C6 C 1.0221(5) 0.6629(3) 0.5807(3) 0.0426(12) Uani 1 1 d . . .
H6 H 1.0999 0.6888 0.5739 0.051 Uiso 1 1 calc R . .
C7 C 0.8672(5) 0.8346(3) 0.5284(2) 0.0330(11) Uani 1 1 d . . .
C8 C 0.8317(5) 0.8388(3) 0.5942(3) 0.0447(13) Uani 1 1 d . . .
H8 H 0.8371 0.8003 0.6230 0.054 Uiso 1 1 calc R . .
C9 C 0.7883(6) 0.9003(3) 0.6167(3) 0.0591(17) Uani 1 1 d . . .
H9 H 0.7637 0.9025 0.6606 0.071 Uiso 1 1 calc R . .
C10 C 0.7807(6) 0.9578(3) 0.5759(3) 0.0567(16) Uani 1 1 d . . .
H10 H 0.7500 0.9984 0.5915 0.068 Uiso 1 1 calc R . .
C11 C 0.8179(6) 0.9557(3) 0.5123(3) 0.0525(15) Uani 1 1 d . . .
H11 H 0.8146 0.9958 0.4852 0.063 Uiso 1 1 calc R . .
C12 C 0.8605(5) 0.8948(3) 0.4877(3) 0.0383(12) Uani 1 1 d . . .
H12 H 0.8851 0.8936 0.4438 0.046 Uiso 1 1 calc R . .
C13 C 1.0994(5) 0.8223(2) 0.5217(2) 0.0342(11) Uani 1 1 d . . .
C14 C 1.1650(5) 0.8689(3) 0.6025(3) 0.0463(13) Uani 1 1 d . . .
H14 H 1.1195 0.8662 0.6366 0.056 Uiso 1 1 calc R . .
C15 C 1.2954(6) 0.9184(3) 0.6311(3) 0.0566(16) Uani 1 1 d . . .
H15 H 1.3380 0.9489 0.6848 0.068 Uiso 1 1 calc R . .
C16 C 1.3642(5) 0.9235(3) 0.5817(3) 0.0550(15) Uani 1 1 d . . .
H16 H 1.4532 0.9565 0.6018 0.066 Uiso 1 1 calc R . .
C17 C 1.3001(5) 0.8794(3) 0.5021(3) 0.0462(13) Uani 1 1 d . . .
H17 H 1.3460 0.8838 0.4682 0.055 Uiso 1 1 calc R . .
C18 C 1.1688(5) 0.8287(3) 0.4719(3) 0.0395(12) Uani 1 1 d . . .
H18 H 1.1268 0.7988 0.4181 0.047 Uiso 1 1 calc R . .
C19 C 0.8819(5) 0.8304(3) 0.2845(2) 0.0319(11) Uani 1 1 d . . .
C20 C 0.9770(5) 0.8764(3) 0.2586(3) 0.0424(13) Uani 1 1 d . . .
H20 H 1.0539 0.8679 0.2668 0.051 Uiso 1 1 calc R . .
C21 C 0.9528(6) 0.9354(3) 0.2202(3) 0.0544(15) Uani 1 1 d . . .
H21 H 1.0155 0.9671 0.2035 0.065 Uiso 1 1 calc R . .
C22 C 0.8394(7) 0.9473(3) 0.2067(3) 0.0568(16) Uani 1 1 d . . .
H22 H 0.8248 0.9859 0.1797 0.068 Uiso 1 1 calc R . .
C23 C 0.7468(6) 0.9031(3) 0.2325(3) 0.0475(13) Uani 1 1 d . . .
H23 H 0.6699 0.9120 0.2232 0.057 Uiso 1 1 calc R . .
C24 C 0.7674(5) 0.8439(3) 0.2733(2) 0.0331(11) Uani 1 1 d . . .
C25 C 0.6721(4) 0.8012(2) 0.3039(2) 0.0300(10) Uani 1 1 d . . .
C26 C 0.4856(5) 0.7606(3) 0.3457(3) 0.0356(11) Uani 1 1 d . . .
C27 C 0.3722(5) 0.7432(3) 0.3612(3) 0.0492(13) Uani 1 1 d . . .
H27 H 0.3185 0.7720 0.3467 0.059 Uiso 1 1 calc R . .
C28 C 0.3412(6) 0.6824(4) 0.3987(3) 0.0560(15) Uani 1 1 d . . .
H28 H 0.2661 0.6699 0.4103 0.067 Uiso 1 1 calc R . .
C29 C 0.4213(5) 0.6395(3) 0.4191(3) 0.0459(13) Uani 1 1 d . . .
H29 H 0.3994 0.5990 0.4452 0.055 Uiso 1 1 calc R . .
C30 C 0.5327(5) 0.6548(3) 0.4020(3) 0.0360(11) Uani 1 1 d . . .
H30 H 0.5855 0.6254 0.4164 0.043 Uiso 1 1 calc R . .
C31 C 0.5641(4) 0.7155(3) 0.3626(2) 0.0290(10) Uani 1 1 d . . .
C32 C 0.6619(5) 0.5029(2) 0.3701(2) 0.0287(10) Uani 1 1 d . . .
C33 C 0.5287(5) 0.4538(3) 0.3332(3) 0.0394(12) Uani 1 1 d . . .
H33 H 0.4721 0.4757 0.3062 0.047 Uiso 1 1 calc R . .
C34 C 0.4822(6) 0.3725(3) 0.3375(3) 0.0499(14) Uani 1 1 d . . .
H34 H 0.3933 0.3396 0.3126 0.060 Uiso 1 1 calc R . .
C35 C 0.5629(6) 0.3384(3) 0.3774(3) 0.0499(14) Uani 1 1 d . . .
C36 C 0.6946(6) 0.3898(3) 0.4180(3) 0.0459(13) Uani 1 1 d . . .
H36 H 0.7497 0.3687 0.4480 0.055 Uiso 1 1 calc R . .
C37 C 0.7451(5) 0.4720(3) 0.4144(3) 0.0380(12) Uani 1 1 d . . .
H37 H 0.8333 0.5058 0.4413 0.046 Uiso 1 1 calc R . .
C38 C 0.5107(7) 0.2472(3) 0.3770(4) 0.083(2) Uani 1 1 d . . .
H38A H 0.4610 0.2410 0.4107 0.124 Uiso 1 1 calc R . .
H38B H 0.5821 0.2306 0.3965 0.124 Uiso 1 1 calc R . .
H38C H 0.4557 0.2120 0.3237 0.124 Uiso 1 1 calc R . .
C39 C 0.5798(5) 0.6409(3) 0.1444(2) 0.0375(12) Uani 1 1 d . . .
C40 C 0.4715(5) 0.6329(3) 0.1649(3) 0.0449(13) Uani 1 1 d . . .
H40 H 0.4594 0.6058 0.2031 0.054 Uiso 1 1 calc R . .
C41 C 0.3825(6) 0.6640(4) 0.1299(3) 0.0616(16) Uani 1 1 d . . .
H41 H 0.3092 0.6561 0.1430 0.074 Uiso 1 1 calc R . .
C42 C 0.4012(8) 0.7067(4) 0.0759(4) 0.075(2) Uani 1 1 d . . .
H42 H 0.3413 0.7285 0.0528 0.090 Uiso 1 1 calc R . .
C43 C 0.5084(8) 0.7174(4) 0.0556(3) 0.076(2) Uani 1 1 d . . .
H43 H 0.5212 0.7470 0.0192 0.091 Uiso 1 1 calc R . .
C44 C 0.5984(6) 0.6844(3) 0.0890(3) 0.0551(15) Uani 1 1 d . . .
H44 H 0.6702 0.6913 0.0745 0.066 Uiso 1 1 calc R . .
C45 C 0.8057(5) 0.6097(3) 0.1399(2) 0.0358(11) Uani 1 1 d . . .
C46 C 0.7572(6) 0.5524(3) 0.0643(3) 0.0504(14) Uani 1 1 d . . .
H46 H 0.6733 0.5106 0.0445 0.060 Uiso 1 1 calc R . .
C47 C 0.8335(6) 0.5577(4) 0.0187(3) 0.0575(16) Uani 1 1 d . . .
H47 H 0.8013 0.5189 -0.0313 0.069 Uiso 1 1 calc R . .
C48 C 0.9567(6) 0.6200(4) 0.0472(3) 0.0565(16) Uani 1 1 d . . .
H48 H 1.0069 0.6238 0.0158 0.068 Uiso 1 1 calc R . .
C49 C 1.0070(6) 0.6773(3) 0.1219(3) 0.0579(16) Uani 1 1 d . . .
H49 H 1.0908 0.7191 0.1410 0.069 Uiso 1 1 calc R . .
C50 C 0.9301(5) 0.6715(3) 0.1686(3) 0.0450(13) Uani 1 1 d . . .
H50 H 0.9632 0.7097 0.2190 0.054 Uiso 1 1 calc R . .
C51 C 0.6131(5) 0.4893(3) 0.1740(2) 0.0350(12) Uani 1 1 d . . .
C52 C 0.6852(5) 0.4440(3) 0.2024(3) 0.0436(13) Uani 1 1 d . . .
H52 H 0.7744 0.4719 0.2313 0.052 Uiso 1 1 calc R . .
C53 C 0.6256(6) 0.3572(3) 0.1880(3) 0.0528(15) Uani 1 1 d . . .
H53 H 0.6749 0.3272 0.2071 0.063 Uiso 1 1 calc R . .
C54 C 0.4937(7) 0.3157(3) 0.1457(3) 0.0632(18) Uani 1 1 d . . .
H54 H 0.4534 0.2578 0.1375 0.076 Uiso 1 1 calc R . .
C55 C 0.4217(6) 0.3590(3) 0.1159(3) 0.0602(17) Uani 1 1 d . . .
H55 H 0.3327 0.3303 0.0864 0.072 Uiso 1 1 calc R . .
C56 C 0.4802(5) 0.4459(3) 0.1292(3) 0.0460(13) Uani 1 1 d . . .
H56 H 0.4307 0.4750 0.1082 0.055 Uiso 1 1 calc R . .
C57 C 1.1602(7) 0.8296(4) 0.8612(4) 0.077(2) Uani 1 1 d . . .
C58 C 1.2341(8) 0.8601(4) 0.9419(4) 0.099(3) Uani 1 1 d . . .
H58 H 1.1915 0.8588 0.9776 0.119 Uiso 1 1 calc R . .
C59 C 1.3685(9) 0.8925(5) 0.9715(5) 0.113(3) Uani 1 1 d . . .
H59 H 1.4147 0.9133 1.0263 0.136 Uiso 1 1 calc R . .
C60 C 1.4340(10) 0.8940(5) 0.9209(7) 0.123(4) Uani 1 1 d . . .
H60 H 1.5246 0.9144 0.9411 0.147 Uiso 1 1 calc R . .
C61 C 1.3665(12) 0.8657(5) 0.8413(7) 0.113(3) Uani 1 1 d . . .
H61 H 1.4115 0.8685 0.8069 0.136 Uiso 1 1 calc R . .
C62 C 1.2298(10) 0.8323(4) 0.8099(5) 0.095(3) Uani 1 1 d . . .
H62 H 1.1848 0.8118 0.7550 0.114 Uiso 1 1 calc R . .
C63 C 0.9257(6) 0.8208(3) 0.8891(3) 0.0612(17) Uani 1 1 d . . .
C64 C 0.8676(8) 0.8772(4) 0.8729(4) 0.084(2) Uani 1 1 d . . .
H64 H 0.8582 0.8908 0.8253 0.101 Uiso 1 1 calc R . .
C65 C 0.8236(9) 0.9134(5) 0.9259(5) 0.103(3) Uani 1 1 d . . .
H65 H 0.7864 0.9518 0.9144 0.124 Uiso 1 1 calc R . .
C66 C 0.8344(8) 0.8929(5) 0.9948(4) 0.087(2) Uani 1 1 d . . .
H66 H 0.8043 0.9172 1.0303 0.104 Uiso 1 1 calc R . .
C67 C 0.8893(7) 0.8370(4) 1.0122(3) 0.0674(18) Uani 1 1 d . . .
H67 H 0.8963 0.8231 1.0595 0.081 Uiso 1 1 calc R . .
C68 C 0.9340(6) 0.8012(3) 0.9604(3) 0.0598(16) Uani 1 1 d . . .
H68 H 0.9709 0.7628 0.9729 0.072 Uiso 1 1 calc R . .
C69 C 0.9590(6) 0.6714(3) 0.8286(3) 0.0482(14) Uani 1 1 d . . .
C70 C 1.0563(7) 0.6432(4) 0.8505(3) 0.0670(17) Uani 1 1 d . . .
H70 H 1.1425 0.6811 0.8671 0.080 Uiso 1 1 calc R . .
C71 C 1.0299(8) 0.5587(5) 0.8487(4) 0.081(2) Uani 1 1 d . . .
H71 H 1.0976 0.5405 0.8640 0.097 Uiso 1 1 calc R . .
C72 C 0.9041(9) 0.5036(4) 0.8245(4) 0.077(2) Uani 1 1 d . . .
H72 H 0.8855 0.4472 0.8227 0.093 Uiso 1 1 calc R . .
C73 C 0.8056(7) 0.5303(4) 0.8030(3) 0.0674(18) Uani 1 1 d . . .
H73 H 0.7197 0.4921 0.7866 0.081 Uiso 1 1 calc R . .
C74 C 0.8318(6) 0.6134(4) 0.8051(3) 0.0571(15) Uani 1 1 d . . .
H74 H 0.7632 0.6310 0.7907 0.069 Uiso 1 1 calc R . .


_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 N2 1.732(3) . ?
Re1 O1 1.974(3) . ?
Re1 N1 2.147(4) . ?
Re1 P1 2.5179(10) . ?
Re1 P2 2.5268(10) . ?
Re1 Br1 2.5671(5) . ?
Re2 O4 1.642(5) . ?
Re2 O3 1.690(5) . ?
Re2 O2 1.696(4) . ?
Re2 O5 1.699(5) . ?
P1 C7 1.824(5) . ?
P1 C1 1.825(4) . ?
P1 C13 1.831(5) . ?
P2 C39 1.817(5) . ?
P2 C45 1.821(5) . ?
P2 C51 1.825(4) . ?
P3 C63 1.823(7) . ?
P3 C57 1.827(8) . ?
P3 C69 1.834(5) . ?
O1 C19 1.342(5) . ?
S1 C26 1.725(5) . ?
S1 C25 1.727(5) . ?
N1 C25 1.346(5) . ?
N1 C31 1.412(5) . ?
N2 C32 1.393(5) . ?
C1 C6 1.383(7) . ?
C1 C2 1.399(6) . ?
C2 C3 1.386(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.385(6) . ?
C7 C12 1.399(6) . ?
C8 C9 1.376(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.359(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.383(6) . ?
C13 C14 1.404(6) . ?
C14 C15 1.367(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.392(7) . ?
C19 C20 1.403(6) . ?
C20 C21 1.398(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.362(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.416(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.444(6) . ?
C26 C27 1.384(7) . ?
C26 C31 1.389(6) . ?
C27 C28 1.371(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.398(6) . ?
C30 H30 0.9300 . ?
C32 C37 1.384(7) . ?
C32 C33 1.393(6) . ?
C33 C34 1.371(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(8) . ?
C35 C38 1.509(7) . ?
C36 C37 1.386(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.393(7) . ?
C39 C44 1.395(6) . ?
C40 C41 1.369(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.366(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.372(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.392(9) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.379(7) . ?
C45 C46 1.396(6) . ?
C46 C47 1.382(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.373(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.381(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.404(7) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.383(7) . ?
C51 C56 1.393(7) . ?
C52 C53 1.389(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.374(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.363(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.392(7) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.382(9) . ?
C57 C62 1.410(9) . ?
C58 C59 1.378(11) . ?
C58 H58 0.9300 . ?
C59 C60 1.363(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.354(12) . ?
C60 H60 0.9300 . ?
C61 C62 1.401(13) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.387(9) . ?
C63 C68 1.393(7) . ?
C64 C65 1.379(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.353(9) . ?
C65 H65 0.9300 . ?
C66 C67 1.361(9) . ?
C66 H66 0.9300 . ?
C67 C68 1.364(8) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.360(8) . ?
C69 C74 1.388(8) . ?
C70 C71 1.399(9) . ?
C70 H70 0.9300 . ?
C71 C72 1.356(10) . ?
C71 H71 0.9300 . ?
C72 C73 1.354(9) . ?
C72 H72 0.9300 . ?
C73 C74 1.373(8) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?

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
N2 Re1 O1 175.76(14) . . ?
N2 Re1 N1 100.59(15) . . ?
O1 Re1 N1 83.30(13) . . ?
N2 Re1 P1 95.25(10) . . ?
O1 Re1 P1 86.38(8) . . ?
N1 Re1 P1 90.18(8) . . ?
N2 Re1 P2 90.73(10) . . ?
O1 Re1 P2 87.48(8) . . ?
N1 Re1 P2 91.32(8) . . ?
P1 Re1 P2 173.47(4) . . ?
N2 Re1 Br1 88.78(12) . . ?
O1 Re1 Br1 87.36(9) . . ?
N1 Re1 Br1 170.60(9) . . ?
P1 Re1 Br1 88.19(3) . . ?
P2 Re1 Br1 89.31(3) . . ?
O4 Re2 O3 109.4(3) . . ?
O4 Re2 O2 111.5(3) . . ?
O3 Re2 O2 110.1(2) . . ?
O4 Re2 O5 109.5(4) . . ?
O3 Re2 O5 107.6(3) . . ?
O2 Re2 O5 108.7(3) . . ?
C7 P1 C1 106.8(2) . . ?
C7 P1 C13 101.0(2) . . ?
C1 P1 C13 104.7(2) . . ?
C7 P1 Re1 115.73(15) . . ?
C1 P1 Re1 109.41(13) . . ?
C13 P1 Re1 118.10(14) . . ?
C39 P2 C45 104.4(2) . . ?
C39 P2 C51 106.1(2) . . ?
C45 P2 C51 102.6(2) . . ?
C39 P2 Re1 113.03(14) . . ?
C45 P2 Re1 118.42(16) . . ?
C51 P2 Re1 111.16(14) . . ?
C63 P3 C57 104.6(3) . . ?
C63 P3 C69 102.1(2) . . ?
C57 P3 C69 100.7(3) . . ?
C19 O1 Re1 135.4(3) . . ?
C26 S1 C25 90.4(2) . . ?
C25 N1 C31 110.2(4) . . ?
C25 N1 Re1 125.3(3) . . ?
C31 N1 Re1 124.4(3) . . ?
C32 N2 Re1 168.5(3) . . ?
C6 C1 C2 119.0(4) . . ?
C6 C1 P1 120.6(4) . . ?
C2 C1 P1 120.2(4) . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.3(6) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.8(5) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C12 118.5(4) . . ?
C8 C7 P1 125.7(4) . . ?
C12 C7 P1 115.8(3) . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.3(5) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 118.7(5) . . ?
C18 C13 P1 124.5(3) . . ?
C14 C13 P1 116.8(4) . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.3(5) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.9(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
O1 C19 C24 121.7(4) . . ?
O1 C19 C20 117.3(5) . . ?
C24 C19 C20 120.9(4) . . ?
C21 C20 C19 118.2(5) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C22 C21 C20 121.4(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 118.5(4) . . ?
C19 C24 C25 121.8(4) . . ?
C23 C24 C25 119.7(5) . . ?
N1 C25 C24 127.3(4) . . ?
N1 C25 S1 114.6(3) . . ?
C24 C25 S1 118.0(3) . . ?
C27 C26 C31 122.4(4) . . ?
C27 C26 S1 127.1(4) . . ?
C31 C26 S1 110.5(4) . . ?
C28 C27 C26 118.0(5) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C27 C28 C29 120.3(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 122.0(5) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 118.3(5) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C26 C31 C30 118.8(4) . . ?
C26 C31 N1 114.3(4) . . ?
C30 C31 N1 127.0(4) . . ?
C37 C32 N2 118.2(4) . . ?
C37 C32 C33 120.5(4) . . ?
N2 C32 C33 121.3(4) . . ?
C34 C33 C32 119.0(5) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 122.0(5) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C36 118.4(5) . . ?
C34 C35 C38 121.0(6) . . ?
C36 C35 C38 120.6(6) . . ?
C37 C36 C35 121.0(5) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C32 C37 C36 119.0(5) . . ?
C32 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 118.2(5) . . ?
C40 C39 P2 119.6(4) . . ?
C44 C39 P2 122.0(4) . . ?
C41 C40 C39 121.4(5) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C40 120.2(6) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 119.9(6) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.8(6) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C39 119.5(6) . . ?
C43 C44 H44 120.3 . . ?
C39 C44 H44 120.3 . . ?
C50 C45 C46 119.4(4) . . ?
C50 C45 P2 121.8(3) . . ?
C46 C45 P2 118.7(4) . . ?
C47 C46 C45 120.2(5) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C46 120.1(5) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.7(5) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C48 C49 C50 119.2(5) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C45 C50 C49 120.3(5) . . ?
C45 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C56 118.7(4) . . ?
C52 C51 P2 117.7(4) . . ?
C56 C51 P2 123.6(4) . . ?
C51 C52 C53 120.7(5) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C54 C53 C52 119.9(6) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.2(5) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 120.5(6) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.0(5) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C58 C57 C62 116.3(8) . . ?
C58 C57 P3 125.8(5) . . ?
C62 C57 P3 117.5(6) . . ?
C59 C58 C57 122.5(7) . . ?
C59 C58 H58 118.7 . . ?
C57 C58 H58 118.7 . . ?
C60 C59 C58 120.3(9) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C61 C60 C59 119.7(10) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 C62 121.0(8) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C61 C62 C57 120.2(8) . . ?
C61 C62 H62 119.9 . . ?
C57 C62 H62 119.9 . . ?
C64 C63 C68 116.7(6) . . ?
C64 C63 P3 118.4(5) . . ?
C68 C63 P3 124.9(5) . . ?
C65 C64 C63 121.2(6) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C66 C65 C64 120.1(7) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.3(7) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C66 C67 C68 120.2(6) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C63 121.4(6) . . ?
C67 C68 H68 119.3 . . ?
C63 C68 H68 119.3 . . ?
C70 C69 C74 117.5(5) . . ?
C70 C69 P3 124.5(5) . . ?
C74 C69 P3 117.5(5) . . ?
C69 C70 C71 121.6(6) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 H70 119.2 . . ?
C72 C71 C70 119.1(7) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
C73 C72 C71 120.4(6) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 120.4(6) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C73 C74 C69 120.9(6) . . ?
C73 C74 H74 119.5 . . ?
C69 C74 H74 119.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9 O5 0.93 2.59 3.441(8) 152.8 2_676
C15 H15 O3 0.93 2.57 3.421(7) 152.7 2_776
C18 H18 Br1 0.93 2.83 3.470(4) 126.8 .
C18 H18 O1 0.93 2.50 3.183(6) 130.2 .
C23 H23 S1 0.93 2.56 2.981(5) 108.0 .
C27 H27 O2 0.93 2.50 3.253(7) 138.3 .
C28 H28 Br1 0.93 2.91 3.723(6) 147.5 1_455
C30 H30 N2 0.93 2.28 2.996(6) 133.2 .
C50 H50 O1 0.93 2.39 3.198(5) 144.7 .
C52 H52 Br1 0.93 2.91 3.728(5) 147.0 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_ren352
_database_code_depnum_ccdc_archive 'CCDC 1422182'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 Br2 N2 O2 P Re'
_chemical_formula_sum            'C38 H30 Br2 N2 O2 P Re'
_chemical_formula_weight         923.63

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'
Br Br -0.2901 2.4595 '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           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0301(3)
_cell_length_b                   22.6557(7)
_cell_length_c                   17.5430(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.839(2)
_cell_angle_gamma                90.00
_cell_volume                     3349.41(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7408
_cell_measurement_theta_min      3.3708
_cell_measurement_theta_max      29.1891

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    6.099
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;CrysAlis RED, (2005)
;
_exptl_absorpt_correction_T_min  0.40276
_exptl_absorpt_correction_T_max  1.00000

_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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17713
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5877
_reflns_number_gt                4862
_reflns_threshold_expression     >2sigma(I)

#========================================================================== 
#
# REFINEMENT DATA

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material  
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0316P)²+1.7821P] 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_extinction_coef       ?
_refine_ls_number_reflns         5877
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.25248(2) -0.107915(8) 0.277695(11) 0.02459(7) Uani 1 1 d . . .
Br1 Br 0.50826(6) -0.05080(3) 0.37414(3) 0.04565(14) Uani 1 1 d . . .
Br2 Br 0.01044(6) -0.16518(2) 0.15559(3) 0.04326(14) Uani 1 1 d . . .
P1 P 0.34137(14) -0.18630(5) 0.39047(8) 0.0279(3) Uani 1 1 d . . .
O1 O 0.3672(4) -0.14578(14) 0.2260(2) 0.0337(7) Uani 1 1 d . . .
O2 O 0.2539(5) 0.01903(16) 0.0964(2) 0.0483(9) Uani 1 1 d . . .
N1 N 0.2016(5) -0.04274(17) 0.1755(2) 0.0318(9) Uani 1 1 d . . .
N2 N 0.1576(4) -0.07170(16) 0.3216(2) 0.0250(8) Uani 1 1 d . . .
C1 C 0.2013(5) -0.2080(2) 0.4219(3) 0.0304(11) Uani 1 1 d . . .
C2 C 0.0399(6) -0.1982(2) 0.3640(3) 0.0428(13) Uani 1 1 d . . .
H2 H -0.0003 -0.1818 0.3069 0.051 Uiso 1 1 calc R . .
C3 C -0.0609(7) -0.2131(3) 0.3920(4) 0.0595(17) Uani 1 1 d . . .
H3 H -0.1691 -0.2059 0.3535 0.071 Uiso 1 1 calc R . .
C4 C -0.0050(7) -0.2379(3) 0.4747(4) 0.0498(14) Uani 1 1 d . . .
H4 H -0.0746 -0.2479 0.4922 0.060 Uiso 1 1 calc R . .
C5 C 0.1531(7) -0.2479(2) 0.5315(3) 0.0450(13) Uani 1 1 d . . .
H5 H 0.1918 -0.2647 0.5881 0.054 Uiso 1 1 calc R . .
C6 C 0.2553(6) -0.2335(2) 0.5059(3) 0.0396(12) Uani 1 1 d . . .
H6 H 0.3632 -0.2408 0.5454 0.048 Uiso 1 1 calc R . .
C7 C 0.3887(6) -0.2537(2) 0.3535(3) 0.0338(11) Uani 1 1 d . . .
C8 C 0.2940(7) -0.3033(2) 0.3296(4) 0.0534(15) Uani 1 1 d . . .
H8 H 0.2056 -0.3030 0.3340 0.064 Uiso 1 1 calc R . .
C9 C 0.5562(8) -0.3059(3) 0.3177(4) 0.0629(17) Uani 1 1 d . . .
H9 H 0.6454 -0.3068 0.3142 0.076 Uiso 1 1 calc R . .
C10 C 0.4625(10) -0.3546(3) 0.2951(5) 0.072(2) Uani 1 1 d . . .
H10 H 0.4883 -0.3888 0.2766 0.087 Uiso 1 1 calc R . .
C11 C 0.3302(10) -0.3533(3) 0.2994(5) 0.077(2) Uani 1 1 d . . .
H11 H 0.2646 -0.3862 0.2819 0.092 Uiso 1 1 calc R . .
C12 C 0.5189(6) -0.2547(2) 0.3462(4) 0.0466(13) Uani 1 1 d . . .
H12 H 0.5816 -0.2212 0.3602 0.056 Uiso 1 1 calc R . .
C13 C 0.5158(5) -0.1705(2) 0.5031(3) 0.0326(11) Uani 1 1 d . . .
C14 C 0.5080(6) -0.1218(2) 0.5484(3) 0.0397(12) Uani 1 1 d . . .
H14 H 0.4218 -0.0963 0.5182 0.048 Uiso 1 1 calc R . .
C15 C 0.6254(7) -0.1105(2) 0.6371(3) 0.0470(14) Uani 1 1 d . . .
H15 H 0.6167 -0.0786 0.6674 0.056 Uiso 1 1 calc R . .
C16 C 0.7563(7) -0.1469(3) 0.6807(4) 0.0580(16) Uani 1 1 d . . .
H16 H 0.8369 -0.1391 0.7405 0.070 Uiso 1 1 calc R . .
C17 C 0.7686(7) -0.1942(3) 0.6370(4) 0.0583(16) Uani 1 1 d . . .
H17 H 0.8583 -0.2181 0.6664 0.070 Uiso 1 1 calc R . .
C18 C 0.6480(6) -0.2066(2) 0.5490(3) 0.0433(13) Uani 1 1 d . . .
H18 H 0.6554 -0.2397 0.5202 0.052 Uiso 1 1 calc R . .
C19 C 0.0878(6) 0.0027(2) 0.1417(3) 0.0358(12) Uani 1 1 d . . .
C20 C -0.0435(6) 0.0124(2) 0.1458(3) 0.0431(13) Uani 1 1 d . . .
H20 H -0.0725 -0.0136 0.1755 0.052 Uiso 1 1 calc R . .
C21 C -0.1302(7) 0.0627(3) 0.1033(3) 0.0549(16) Uani 1 1 d . . .
H21 H -0.2199 0.0707 0.1046 0.066 Uiso 1 1 calc R . .
C22 C -0.0891(8) 0.1013(3) 0.0596(4) 0.0635(19) Uani 1 1 d . . .
H22 H -0.1499 0.1350 0.0336 0.076 Uiso 1 1 calc R . .
C23 C 0.0397(8) 0.0916(3) 0.0530(4) 0.0587(18) Uani 1 1 d . . .
H23 H 0.0671 0.1173 0.0223 0.070 Uiso 1 1 calc R . .
C24 C 0.1259(7) 0.0408(2) 0.0955(3) 0.0431(13) Uani 1 1 d . . .
C25 C 0.2925(6) -0.0319(2) 0.1450(3) 0.0374(12) Uani 1 1 d . . .
C26 C 0.4134(6) -0.0685(2) 0.1497(3) 0.0376(12) Uani 1 1 d . . .
C27 C 0.4930(7) -0.0507(3) 0.1080(3) 0.0537(15) Uani 1 1 d . . .
H27 H 0.4772 -0.0128 0.0845 0.064 Uiso 1 1 calc R . .
C28 C 0.5925(7) -0.0877(3) 0.1011(4) 0.0602(17) Uani 1 1 d . . .
H28 H 0.6455 -0.0751 0.0740 0.072 Uiso 1 1 calc R . .
C29 C 0.6135(6) -0.1439(3) 0.1348(4) 0.0571(17) Uani 1 1 d . . .
H29 H 0.6790 -0.1698 0.1287 0.069 Uiso 1 1 calc R . .
C30 C 0.5396(6) -0.1629(3) 0.1778(3) 0.0435(13) Uani 1 1 d . . .
H30 H 0.5582 -0.2009 0.2014 0.052 Uiso 1 1 calc R . .
C31 C 0.4381(5) -0.1260(2) 0.1862(3) 0.0347(12) Uani 1 1 d . . .
C32 C 0.0825(5) -0.0362(2) 0.3508(3) 0.0280(10) Uani 1 1 d . . .
C33 C 0.1633(6) 0.0122(2) 0.4053(3) 0.0361(12) Uani 1 1 d . . .
H33 H 0.2687 0.0191 0.4251 0.043 Uiso 1 1 calc R . .
C34 C 0.0837(6) 0.0498(2) 0.4297(3) 0.0431(13) Uani 1 1 d . . .
H34 H 0.1375 0.0821 0.4664 0.052 Uiso 1 1 calc R . .
C35 C -0.0727(6) 0.0410(2) 0.4012(3) 0.0410(13) Uani 1 1 d . . .
C36 C -0.1498(6) -0.0077(2) 0.3480(3) 0.0441(13) Uani 1 1 d . . .
H36 H -0.2549 -0.0147 0.3289 0.053 Uiso 1 1 calc R . .
C37 C -0.0744(6) -0.0460(2) 0.3226(3) 0.0385(12) Uani 1 1 d . . .
H37 H -0.1285 -0.0785 0.2864 0.046 Uiso 1 1 calc R . .
C38 C -0.1541(8) 0.0832(3) 0.4288(4) 0.0605(17) Uani 1 1 d . . .
H38A H -0.1496 0.1223 0.4092 0.091 Uiso 1 1 calc R . .
H38B H -0.1019 0.0828 0.4937 0.091 Uiso 1 1 calc R . .
H38C H -0.2629 0.0716 0.4014 0.091 Uiso 1 1 calc R . .


_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 N2 1.722(4) . ?
Re1 O1 2.004(3) . ?
Re1 N1 2.160(4) . ?
Re1 P1 2.4393(12) . ?
Re1 Br1 2.5320(5) . ?
Re1 Br2 2.5545(5) . ?
P1 C7 1.821(5) . ?
P1 C13 1.829(5) . ?
P1 C1 1.833(5) . ?
O1 C31 1.315(5) . ?
O2 C25 1.360(6) . ?
O2 C24 1.367(6) . ?
N1 C25 1.306(6) . ?
N1 C19 1.408(6) . ?
N2 C32 1.377(6) . ?
C1 C2 1.385(7) . ?
C1 C6 1.391(6) . ?
C2 C3 1.383(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.363(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.380(7) . ?
C7 C8 1.382(7) . ?
C8 C11 1.380(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(9) . ?
C9 C12 1.391(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(10) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.385(7) . ?
C13 C14 1.386(7) . ?
C14 C15 1.373(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.373(7) . ?
C19 C20 1.375(7) . ?
C20 C21 1.382(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.365(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(8) . ?
C23 H23 0.9300 . ?
C25 C26 1.434(7) . ?
C26 C27 1.403(7) . ?
C26 C31 1.414(7) . ?
C27 C28 1.357(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.371(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(7) . ?
C30 H30 0.9300 . ?
C32 C37 1.387(6) . ?
C32 C33 1.390(6) . ?
C33 C34 1.384(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(7) . ?
C35 C38 1.498(7) . ?
C36 C37 1.376(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
N2 Re1 O1 176.88(14) . . ?
N2 Re1 N1 96.12(15) . . ?
O1 Re1 N1 81.47(14) . . ?
N2 Re1 P1 91.83(12) . . ?
O1 Re1 P1 90.49(9) . . ?
N1 Re1 P1 171.53(11) . . ?
N2 Re1 Br1 93.62(11) . . ?
O1 Re1 Br1 84.20(9) . . ?
N1 Re1 Br1 84.42(10) . . ?
P1 Re1 Br1 92.17(3) . . ?
N2 Re1 Br2 96.46(11) . . ?
O1 Re1 Br2 85.45(9) . . ?
N1 Re1 Br2 87.82(10) . . ?
P1 Re1 Br2 94.22(3) . . ?
Br1 Re1 Br2 167.878(18) . . ?
C7 P1 C13 105.6(2) . . ?
C7 P1 C1 105.8(2) . . ?
C13 P1 C1 99.7(2) . . ?
C7 P1 Re1 111.90(15) . . ?
C13 P1 Re1 116.63(16) . . ?
C1 P1 Re1 115.89(15) . . ?
C31 O1 Re1 134.6(3) . . ?
C25 O2 C24 105.1(4) . . ?
C25 N1 C19 106.1(4) . . ?
C25 N1 Re1 124.4(3) . . ?
C19 N1 Re1 128.5(3) . . ?
C32 N2 Re1 172.4(3) . . ?
C2 C1 C6 118.2(4) . . ?
C2 C1 P1 121.2(3) . . ?
C6 C1 P1 120.5(4) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C12 C7 C8 119.3(5) . . ?
C12 C7 P1 119.3(4) . . ?
C8 C7 P1 121.4(4) . . ?
C11 C8 C7 120.2(6) . . ?
C11 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C12 120.2(6) . . ?
C10 C9 H9 119.9 . . ?
C12 C9 H9 119.9 . . ?
C9 C10 C11 120.1(6) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C8 120.3(6) . . ?
C10 C11 H11 119.9 . . ?
C8 C11 H11 119.9 . . ?
C7 C12 C9 119.9(5) . . ?
C7 C12 H12 120.0 . . ?
C9 C12 H12 120.0 . . ?
C18 C13 C14 118.1(4) . . ?
C18 C13 P1 124.4(4) . . ?
C14 C13 P1 117.2(4) . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.5(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.9(5) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C24 C19 C20 120.8(5) . . ?
C24 C19 N1 106.7(4) . . ?
C20 C19 N1 132.5(4) . . ?
C19 C20 C21 116.3(5) . . ?
C19 C20 H20 121.8 . . ?
C21 C20 H20 121.8 . . ?
C22 C21 C20 122.5(6) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C21 C22 C23 122.0(6) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 115.2(6) . . ?
C22 C23 H23 122.4 . . ?
C24 C23 H23 122.4 . . ?
O2 C24 C19 109.0(4) . . ?
O2 C24 C23 127.8(5) . . ?
C19 C24 C23 123.1(6) . . ?
N1 C25 O2 113.0(5) . . ?
N1 C25 C26 128.6(5) . . ?
O2 C25 C26 118.1(4) . . ?
C27 C26 C31 119.5(5) . . ?
C27 C26 C25 120.5(5) . . ?
C31 C26 C25 119.5(4) . . ?
C28 C27 C26 121.5(6) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 118.9(5) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 121.5(6) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C31 120.8(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
O1 C31 C30 119.4(5) . . ?
O1 C31 C26 122.8(4) . . ?
C30 C31 C26 117.8(5) . . ?
N2 C32 C37 121.1(4) . . ?
N2 C32 C33 118.9(4) . . ?
C37 C32 C33 119.8(4) . . ?
C34 C33 C32 118.6(5) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 122.2(5) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C36 C35 C34 118.1(5) . . ?
C36 C35 C38 121.7(5) . . ?
C34 C35 C38 120.2(5) . . ?
C37 C36 C35 121.3(5) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C32 120.0(5) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 Br2 0.93 2.74 3.583(5) 151.2 .
C27 H27 O2 0.93 2.47 2.787(8) 100.2 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_ren353d
_database_code_depnum_ccdc_archive 'CCDC 1422183'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H45 Cl N2 O P2 Re S, O4 Re'
_chemical_formula_sum            'C56 H45 Cl N2 O5 P2 Re2 S'
_chemical_formula_weight         1327.79

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7001(3)
_cell_length_b                   21.0563(4)
_cell_length_c                   19.9772(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.282(3)
_cell_angle_gamma                90.00
_cell_volume                     5101.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12725
_cell_measurement_theta_min      3.2836
_cell_measurement_theta_max      29.2474

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    4.948
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;CrysAlis RED, (2005)
;
_exptl_absorpt_correction_T_min  0.45369
_exptl_absorpt_correction_T_max  1.00000

_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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27174
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8960
_reflns_number_gt                7435
_reflns_threshold_expression     >2sigma(I)

#========================================================================== 
#
# REFINEMENT DATA

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material  
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0422P)²+9.7328P] 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_extinction_coef       ?
_refine_ls_number_reflns         8960
_refine_ls_number_parameters     623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_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 0.284591(16) 0.958043(10) 0.249192(10) 0.02640(7) Uani 1 1 d . . .
Re2 Re -0.01995(3) 0.760166(16) 0.429818(18) 0.07434(12) Uani 1 1 d . . .
N1 N 0.2370(3) 0.8806(2) 0.1756(2) 0.0319(10) Uani 1 1 d . . .
N2 N 0.2838(3) 0.91998(19) 0.3253(2) 0.0260(9) Uani 1 1 d . . .
S1 S 0.21394(16) 0.80931(9) 0.06717(9) 0.0575(5) Uani 1 1 d . . .
P1 P 0.08905(11) 0.99478(7) 0.21629(7) 0.0280(3) Uani 1 1 d . . .
P2 P 0.48540(11) 0.93464(7) 0.26911(7) 0.0302(3) Uani 1 1 d . . .
Cl1 Cl 0.33348(9) 1.05787(5) 0.31590(6) 0.0230(2) Uani 1 1 d . . .
O1 O 0.2896(3) 1.00565(17) 0.16457(17) 0.0331(8) Uani 1 1 d . . .
O2 O -0.1329(6) 0.7170(3) 0.4310(4) 0.120(2) Uani 1 1 d . . .
O3 O -0.0447(8) 0.7973(4) 0.3517(4) 0.139(3) Uani 1 1 d . . .
O4 O 0.0051(6) 0.8169(3) 0.4927(3) 0.101(2) Uani 1 1 d . . .
O5 O 0.0860(7) 0.7112(4) 0.4402(6) 0.159(4) Uani 1 1 d . . .
C1 C -0.0059(4) 0.9450(3) 0.1519(3) 0.0357(13) Uani 1 1 d . . .
C2 C 0.0100(5) 0.9438(3) 0.0851(3) 0.0478(15) Uani 1 1 d . . .
H2 H 0.0644 0.9692 0.0764 0.057 Uiso 1 1 calc R . .
C3 C -0.0527(6) 0.9062(4) 0.0332(3) 0.0596(19) Uani 1 1 d . . .
H3 H -0.0408 0.9064 -0.0105 0.072 Uiso 1 1 calc R . .
C4 C -0.1333(7) 0.8679(4) 0.0445(5) 0.075(2) Uani 1 1 d . . .
H4 H -0.1759 0.8422 0.0088 0.090 Uiso 1 1 calc R . .
C5 C -0.1501(6) 0.8681(4) 0.1090(5) 0.078(2) Uani 1 1 d . . .
H5 H -0.2037 0.8418 0.1173 0.094 Uiso 1 1 calc R . .
C6 C -0.0878(5) 0.9072(3) 0.1624(4) 0.0557(17) Uani 1 1 d . . .
H6 H -0.1017 0.9077 0.2055 0.067 Uiso 1 1 calc R . .
C7 C 0.0421(4) 1.0031(3) 0.2938(3) 0.0338(12) Uani 1 1 d . . .
C8 C 0.0110(5) 0.9513(3) 0.3263(3) 0.0462(15) Uani 1 1 d . . .
H8 H 0.0137 0.9106 0.3090 0.055 Uiso 1 1 calc R . .
C9 C -0.0246(6) 0.9609(4) 0.3855(4) 0.066(2) Uani 1 1 d . . .
H9 H -0.0472 0.9265 0.4070 0.079 Uiso 1 1 calc R . .
C10 C -0.0261(7) 1.0205(5) 0.4115(4) 0.077(3) Uani 1 1 d . . .
H10 H -0.0536 1.0269 0.4492 0.093 Uiso 1 1 calc R . .
C11 C 0.0124(7) 1.0713(4) 0.3826(4) 0.073(2) Uani 1 1 d . . .
H11 H 0.0168 1.1113 0.4032 0.088 Uiso 1 1 calc R . .
C12 C 0.0446(5) 1.0631(3) 0.3232(3) 0.0495(16) Uani 1 1 d . . .
H12 H 0.0680 1.0978 0.3026 0.059 Uiso 1 1 calc R . .
C13 C 0.0579(4) 1.0733(3) 0.1744(3) 0.0321(12) Uani 1 1 d . . .
C14 C 0.1400(5) 1.1166(3) 0.1721(3) 0.0396(13) Uani 1 1 d . . .
H14 H 0.2140 1.1055 0.1898 0.048 Uiso 1 1 calc R . .
C15 C 0.1106(5) 1.1760(3) 0.1434(3) 0.0506(16) Uani 1 1 d . . .
H15 H 0.1653 1.2048 0.1416 0.061 Uiso 1 1 calc R . .
C16 C 0.0018(6) 1.1933(3) 0.1175(3) 0.0527(16) Uani 1 1 d . . .
H16 H -0.0172 1.2334 0.0981 0.063 Uiso 1 1 calc R . .
C17 C -0.0783(5) 1.1509(3) 0.1204(3) 0.0496(16) Uani 1 1 d . . .
H17 H -0.1521 1.1626 0.1036 0.060 Uiso 1 1 calc R . .
C18 C -0.0509(5) 1.0908(3) 0.1479(3) 0.0415(14) Uani 1 1 d . . .
H18 H -0.1062 1.0620 0.1485 0.050 Uiso 1 1 calc R . .
C19 C 0.3101(4) 0.9914(3) 0.1047(3) 0.0365(13) Uani 1 1 d . . .
C20 C 0.3401(5) 1.0394(4) 0.0666(3) 0.0537(17) Uani 1 1 d . . .
H20 H 0.3444 1.0811 0.0825 0.064 Uiso 1 1 calc R . .
C21 C 0.3638(6) 1.0255(4) 0.0048(4) 0.066(2) Uani 1 1 d . . .
H21 H 0.3840 1.0580 -0.0204 0.079 Uiso 1 1 calc R . .
C22 C 0.3579(6) 0.9643(4) -0.0195(3) 0.066(2) Uani 1 1 d . . .
H22 H 0.3755 0.9553 -0.0604 0.080 Uiso 1 1 calc R . .
C23 C 0.3259(5) 0.9165(4) 0.0166(3) 0.0559(18) Uani 1 1 d . . .
H23 H 0.3212 0.8752 -0.0003 0.067 Uiso 1 1 calc R . .
C24 C 0.3001(5) 0.9293(3) 0.0793(3) 0.0414(14) Uani 1 1 d . . .
C25 C 0.2563(4) 0.8785(3) 0.1132(3) 0.0378(13) Uani 1 1 d . . .
C26 C 0.1667(5) 0.7808(3) 0.1336(3) 0.0477(15) Uani 1 1 d . . .
C27 C 0.1160(6) 0.7236(3) 0.1373(4) 0.067(2) Uani 1 1 d . . .
H27 H 0.1065 0.6939 0.1014 0.081 Uiso 1 1 calc R . .
C28 C 0.0803(6) 0.7106(3) 0.1929(4) 0.066(2) Uani 1 1 d . . .
H28 H 0.0459 0.6721 0.1954 0.080 Uiso 1 1 calc R . .
C29 C 0.0948(5) 0.7551(3) 0.2469(4) 0.0539(17) Uani 1 1 d . . .
H29 H 0.0708 0.7456 0.2854 0.065 Uiso 1 1 calc R . .
C30 C 0.1439(5) 0.8120(3) 0.2436(3) 0.0427(14) Uani 1 1 d . . .
H30 H 0.1513 0.8418 0.2791 0.051 Uiso 1 1 calc R . .
C31 C 0.1828(4) 0.8253(3) 0.1870(3) 0.0343(12) Uani 1 1 d . . .
C32 C 0.2878(4) 0.8981(3) 0.3916(3) 0.0328(12) Uani 1 1 d . . .
C33 C 0.3211(7) 0.8370(3) 0.4124(3) 0.0612(19) Uani 1 1 d . . .
H33 H 0.3416 0.8096 0.3819 0.073 Uiso 1 1 calc R . .
C34 C 0.3239(7) 0.8166(4) 0.4785(4) 0.076(2) Uani 1 1 d . . .
H34 H 0.3469 0.7755 0.4925 0.091 Uiso 1 1 calc R . .
C35 C 0.2931(6) 0.8567(4) 0.5239(3) 0.064(2) Uani 1 1 d . . .
C36 C 0.2636(6) 0.9180(4) 0.5035(3) 0.0591(19) Uani 1 1 d . . .
H36 H 0.2461 0.9458 0.5348 0.071 Uiso 1 1 calc R . .
C37 C 0.2595(5) 0.9391(3) 0.4379(3) 0.0457(15) Uani 1 1 d . . .
H37 H 0.2378 0.9805 0.4245 0.055 Uiso 1 1 calc R . .
C38 C 0.2888(8) 0.8328(6) 0.5948(4) 0.113(4) Uani 1 1 d . . .
H38A H 0.3144 0.8655 0.6293 0.169 Uiso 1 1 calc R . .
H38B H 0.3351 0.7960 0.6080 0.169 Uiso 1 1 calc R . .
H38C H 0.2143 0.8217 0.5920 0.169 Uiso 1 1 calc R . .
C39 C 0.5057(4) 0.8669(3) 0.2181(3) 0.0371(13) Uani 1 1 d . . .
C40 C 0.5484(5) 0.8721(3) 0.1620(3) 0.0518(16) Uani 1 1 d . . .
H40 H 0.5716 0.9114 0.1504 0.062 Uiso 1 1 calc R . .
C41 C 0.5565(6) 0.8190(4) 0.1234(4) 0.072(2) Uani 1 1 d . . .
H41 H 0.5857 0.8222 0.0860 0.086 Uiso 1 1 calc R . .
C42 C 0.5209(8) 0.7611(5) 0.1409(5) 0.091(3) Uani 1 1 d . . .
H42 H 0.5254 0.7254 0.1144 0.109 Uiso 1 1 calc R . .
C43 C 0.4795(7) 0.7553(4) 0.1958(4) 0.073(2) Uani 1 1 d . . .
H43 H 0.4579 0.7158 0.2079 0.087 Uiso 1 1 calc R . .
C44 C 0.4697(6) 0.8083(3) 0.2335(3) 0.0525(16) Uani 1 1 d . . .
H44 H 0.4384 0.8047 0.2699 0.063 Uiso 1 1 calc R . .
C45 C 0.5602(4) 0.9117(3) 0.3594(3) 0.0356(13) Uani 1 1 d . . .
C46 C 0.5392(5) 0.9443(3) 0.4141(3) 0.0454(15) Uani 1 1 d . . .
H46 H 0.4867 0.9765 0.4046 0.054 Uiso 1 1 calc R . .
C47 C 0.5954(6) 0.9295(4) 0.4825(3) 0.0574(18) Uani 1 1 d . . .
H47 H 0.5785 0.9505 0.5190 0.069 Uiso 1 1 calc R . .
C48 C 0.6750(6) 0.8845(4) 0.4970(3) 0.0608(19) Uani 1 1 d . . .
H48 H 0.7142 0.8756 0.5433 0.073 Uiso 1 1 calc R . .
C49 C 0.6982(6) 0.8522(4) 0.4441(4) 0.067(2) Uani 1 1 d . . .
H49 H 0.7529 0.8212 0.4545 0.080 Uiso 1 1 calc R . .
C50 C 0.6406(5) 0.8650(3) 0.3744(3) 0.0540(17) Uani 1 1 d . . .
H50 H 0.6560 0.8425 0.3384 0.065 Uiso 1 1 calc R . .
C51 C 0.5695(4) 0.9990(3) 0.2500(3) 0.0353(13) Uani 1 1 d . . .
C52 C 0.5261(5) 1.0566(3) 0.2247(3) 0.0431(15) Uani 1 1 d . . .
H52 H 0.4514 1.0643 0.2174 0.052 Uiso 1 1 calc R . .
C53 C 0.5919(5) 1.1038(3) 0.2100(4) 0.0519(16) Uani 1 1 d . . .
H53 H 0.5611 1.1425 0.1918 0.062 Uiso 1 1 calc R . .
C54 C 0.7026(5) 1.0934(4) 0.2222(4) 0.0584(18) Uani 1 1 d . . .
H54 H 0.7472 1.1251 0.2128 0.070 Uiso 1 1 calc R . .
C55 C 0.7468(5) 1.0361(4) 0.2484(4) 0.064(2) Uani 1 1 d . . .
H55 H 0.8217 1.0288 0.2564 0.076 Uiso 1 1 calc R . .
C56 C 0.6821(5) 0.9892(3) 0.2630(4) 0.0539(17) Uani 1 1 d . . .
H56 H 0.7135 0.9508 0.2817 0.065 Uiso 1 1 calc R . .


_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 N2 1.722(4) . ?
Re1 O1 1.983(3) . ?
Re1 N1 2.159(4) . ?
Re1 Cl1 2.4673(11) . ?
Re1 P1 2.4956(13) . ?
Re1 P2 2.5104(13) . ?
Re2 O5 1.659(8) . ?
Re2 O3 1.690(7) . ?
Re2 O4 1.693(6) . ?
Re2 O2 1.704(7) . ?
N1 C25 1.341(6) . ?
N1 C31 1.405(7) . ?
N2 C32 1.387(6) . ?
S1 C26 1.719(6) . ?
S1 C25 1.722(6) . ?
P1 C1 1.812(6) . ?
P1 C7 1.825(5) . ?
P1 C13 1.843(5) . ?
P2 C39 1.814(6) . ?
P2 C51 1.834(6) . ?
P2 C45 1.836(5) . ?
O1 C19 1.332(6) . ?
C1 C6 1.373(8) . ?
C1 C2 1.409(8) . ?
C2 C3 1.359(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.385(8) . ?
C7 C12 1.390(8) . ?
C8 C9 1.399(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.361(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.375(8) . ?
C13 C14 1.396(8) . ?
C14 C15 1.380(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.387(8) . ?
C19 C24 1.394(9) . ?
C20 C21 1.384(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.411(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.460(8) . ?
C26 C27 1.378(9) . ?
C26 C31 1.390(8) . ?
C27 C28 1.347(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.398(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.362(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(7) . ?
C30 H30 0.9300 . ?
C32 C33 1.379(8) . ?
C32 C37 1.389(8) . ?
C33 C34 1.378(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.372(11) . ?
C35 C38 1.519(9) . ?
C36 C37 1.369(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C44 1.382(9) . ?
C39 C40 1.388(8) . ?
C40 C41 1.379(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.380(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.357(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.371(9) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.382(8) . ?
C45 C50 1.384(8) . ?
C46 C47 1.377(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.353(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.361(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.393(9) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.366(8) . ?
C51 C56 1.391(8) . ?
C52 C53 1.385(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.370(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.368(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.370(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?

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
N2 Re1 O1 176.98(17) . . ?
N2 Re1 N1 100.16(17) . . ?
O1 Re1 N1 82.79(15) . . ?
N2 Re1 Cl1 89.19(13) . . ?
O1 Re1 Cl1 87.89(11) . . ?
N1 Re1 Cl1 170.46(12) . . ?
N2 Re1 P1 96.35(13) . . ?
O1 Re1 P1 84.28(10) . . ?
N1 Re1 P1 89.96(11) . . ?
Cl1 Re1 P1 87.09(4) . . ?
N2 Re1 P2 92.33(13) . . ?
O1 Re1 P2 86.90(10) . . ?
N1 Re1 P2 91.46(11) . . ?
Cl1 Re1 P2 90.05(4) . . ?
P1 Re1 P2 170.82(4) . . ?
O5 Re2 O3 108.9(5) . . ?
O5 Re2 O4 112.3(4) . . ?
O3 Re2 O4 107.6(3) . . ?
O5 Re2 O2 108.7(4) . . ?
O3 Re2 O2 109.5(4) . . ?
O4 Re2 O2 109.8(3) . . ?
C25 N1 C31 111.0(5) . . ?
C25 N1 Re1 124.5(4) . . ?
C31 N1 Re1 124.5(3) . . ?
C32 N2 Re1 171.3(4) . . ?
C26 S1 C25 90.5(3) . . ?
C1 P1 C7 109.9(3) . . ?
C1 P1 C13 100.9(3) . . ?
C7 P1 C13 102.7(2) . . ?
C1 P1 Re1 114.11(17) . . ?
C7 P1 Re1 110.89(18) . . ?
C13 P1 Re1 117.41(17) . . ?
C39 P2 C51 105.9(2) . . ?
C39 P2 C45 103.1(3) . . ?
C51 P2 C45 103.7(3) . . ?
C39 P2 Re1 111.85(19) . . ?
C51 P2 Re1 116.67(19) . . ?
C45 P2 Re1 114.33(17) . . ?
C19 O1 Re1 135.7(4) . . ?
C6 C1 C2 117.5(6) . . ?
C6 C1 P1 127.0(5) . . ?
C2 C1 P1 115.4(4) . . ?
C3 C2 C1 121.1(6) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.9(7) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.0(7) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.7(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.7(7) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C12 119.4(5) . . ?
C8 C7 P1 122.2(4) . . ?
C12 C7 P1 118.2(4) . . ?
C7 C8 C9 119.5(6) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.8(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 119.9(8) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 120.2(7) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 119.2(5) . . ?
C18 C13 P1 118.1(4) . . ?
C14 C13 P1 122.6(4) . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.3(6) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.8(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 120.2(6) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O1 C19 C20 119.2(6) . . ?
O1 C19 C24 121.1(5) . . ?
C20 C19 C24 119.7(5) . . ?
C21 C20 C19 120.2(7) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.7(7) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.8(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 118.7(6) . . ?
C19 C24 C25 121.6(5) . . ?
C23 C24 C25 119.5(6) . . ?
N1 C25 C24 127.4(5) . . ?
N1 C25 S1 114.1(4) . . ?
C24 C25 S1 118.3(4) . . ?
C27 C26 C31 120.9(6) . . ?
C27 C26 S1 128.4(5) . . ?
C31 C26 S1 110.6(5) . . ?
C28 C27 C26 119.8(6) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.1(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.7(6) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.6(6) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 118.8(5) . . ?
C26 C31 N1 113.7(5) . . ?
C30 C31 N1 127.5(5) . . ?
C33 C32 N2 121.2(5) . . ?
C33 C32 C37 119.7(5) . . ?
N2 C32 C37 119.1(5) . . ?
C34 C33 C32 119.9(6) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.6(7) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 119.0(6) . . ?
C36 C35 C38 120.5(8) . . ?
C34 C35 C38 120.5(8) . . ?
C37 C36 C35 121.3(6) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C32 119.5(6) . . ?
C36 C37 H37 120.2 . . ?
C32 C37 H37 120.2 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 118.9(6) . . ?
C44 C39 P2 117.8(4) . . ?
C40 C39 P2 123.2(5) . . ?
C41 C40 C39 120.0(7) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 119.4(7) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 121.3(7) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 119.3(8) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C39 121.1(6) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C46 C45 C50 119.0(5) . . ?
C46 C45 P2 118.7(4) . . ?
C50 C45 P2 122.2(4) . . ?
C47 C46 C45 120.5(6) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 120.3(6) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.3(6) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C50 120.5(7) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 119.3(6) . . ?
C45 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C52 C51 C56 118.7(5) . . ?
C52 C51 P2 122.5(4) . . ?
C56 C51 P2 118.8(5) . . ?
C51 C52 C53 120.8(5) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 120.0(6) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 119.4(6) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 120.9(6) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 120.2(6) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14 Cl1 0.93 2.72 3.410(6) 131.9 .
C14 H14 O1 0.93 2.43 3.043(7) 123.8 .
C23 H23 S1 0.93 2.59 2.999(7) 107.4 .
C23 H23 O2 0.93 2.54 3.411(10) 155.7 4_675
C29 H29 O3 0.93 2.50 3.243(10) 137.3 .
C30 H30 N2 0.93 2.34 3.044(7) 132.4 .
C42 H42 O4 0.93 2.53 3.339(10) 145.5 4_675
C46 H46 Cl1 0.93 2.79 3.653(6) 153.9 .
C52 H52 Cl1 0.93 2.81 3.456(5) 127.7 .
C52 H52 O1 0.93 2.36 3.077(7) 133.8 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.110
####################################################################### 
# 
# 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_ren383
_database_code_depnum_ccdc_archive 'CCDC 1422184'
_audit_update_record             
;
2015-11-04 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_audit_creation_date             2015-10-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.09.21 svn.r3230 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H45 Br N2 O2 P2 Re, C18 H15 P, F6 P'
_chemical_formula_sum            'C74 H60 Br F6 N2 O2 P4 Re'
_chemical_formula_weight         1513.23
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8734(3)
_cell_length_b                   17.2825(5)
_cell_length_c                   18.3204(5)
_cell_angle_alpha                99.237(2)
_cell_angle_beta                 107.373(2)
_cell_angle_gamma                108.801(3)
_cell_volume                     3256.39(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11825
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1460
_cell_measurement_theta_min      3.6420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61863
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CrysAlis RED, (2005)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30772
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.345
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9333
_reflns_number_total             11445
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.714
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         11445
_refine_ls_number_restraints     501
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+0.1991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1170
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P3-C69 \\sim P3A-C69 \\sim P3A-C63 \\sim P3-C63 \\sim P3A-C57A \\sim P3-C57
 with sigma of 0.01
 P4-F2A \\sim P4-F2 \\sim P4-F3A \\sim P4-F3 \\sim P4-F5A \\sim P4-F5 \\sim
P4-F6A \\sim P4-F6 \\sim P4-F1A ~
 P4-F1 \\sim P4-F4A \\sim P4-F4
 with sigma of 0.005
 F1A-F2A \\sim F1A-F4A \\sim F1A-F5A \\sim F1A-F6A \\sim F3A-F2A \\sim F3A-F4A
\\sim F3A-F5A \\sim F3A-F6A
 \\sim F1-F2 \\sim F1-F4 \\sim F1-F5 \\sim F1-F6 \\sim F3-F2 \\sim F3-F4 \\sim
F3-F5 \\sim F3-F6
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
P3A \\sim P3: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
C58 \\sim C59 \\sim C60 \\sim C61 \\sim C57A \\sim C58A \\sim C59A \\sim C60A
\\sim C61A \\sim C62A \\sim C57 \\sim C62: within 2A with sigma of 0.003 and
sigma for terminal atoms of 0.006
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F4A \\sim F3A \\sim F5A
\\sim F6A \\sim F1A \\sim F2A: within 2A with sigma of 0.003 and sigma for
terminal atoms of 0.006
4. Others
 Fixed Sof: P3(0.43256) C57(0.43256) C58(0.43256) H8BA(0.43256) C59(0.43256)
 H9BA(0.43256) C60(0.43256) H0CA(0.43256) C61(0.43256) H1CA(0.43256)
 C62(0.43256) H2CA(0.43256) F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5)
 F4A(0.5) F3A(0.5) F5A(0.5) F6A(0.5) F1A(0.5) F2A(0.5) C57A(0.56744)
 C58A(0.56744) H3DA(0.56744) C59A(0.56744) H4DA(0.56744) C60A(0.56744)
 H5DA(0.56744) C61A(0.56744) H6DA(0.56744) C62A(0.56744) H7DA(0.56744)
 P3A(0.56744)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H), C3(HA), C4(HB), C5(HC), C6(HD), C8(HE), C9(HF), C10(HG), C11(HH),
 C12(HI), C14(HJ), C15(HK), C16(HL), C17(HM), C18(HN), C20(HO), C21(HP),
 C22(HQ), C23(HR), C27(HS), C28(HT), C29(HU), C30(HV), C33(HW), C34(HX),
 C36(HY), C37(HZ), C40(H3AA), C41(H4AA), C42(H5AA), C43(H6AA), C44(H7AA),
 C46(H8AA), C47(H9AA), C48(H0BA), C49(H1BA), C50(H2BA), C52(H3BA), C53(H4BA),
 C54(H5BA), C55(H6BA), C56(H7BA), C58(H8BA), C59(H9BA), C60(H0CA), C61(H1CA),
 C62(H2CA), C64(H3CA), C65(H4CA), C66(H5CA), C67(H6CA), C68(H7CA), C70(H8CA),
 C71(H9CA), C72(H0DA), C73(H1DA), C74(H2DA), C58A(H3DA), C59A(H4DA), C60A(H5DA),
  C61A(H6DA), C62A(H7DA)
5.b Fitted hexagon refined as free rotating group:
 C57(C58,C59,C60,C61,C62), C57A(C58A,C59A,C60A,C61A,C62A)
5.c Idealised Me refined as rotating group:
 C38(H0AA,H1AA,H2AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.70035(2) 0.83041(2) 0.65810(2) 0.02793(9) Uani 1 1 d . . . . .
O1 O 0.6065(3) 0.7300(2) 0.6861(2) 0.0341(9) Uani 1 1 d . . . . .
O2 O 0.9315(4) 0.6833(3) 0.6940(3) 0.0456(11) Uani 1 1 d . . . . .
N1 N 0.8318(4) 0.7690(3) 0.6634(2) 0.0301(11) Uani 1 1 d . . . . .
N2 N 0.7852(4) 0.9216(3) 0.6387(3) 0.0279(10) Uani 1 1 d . . . . .
Br1 Br 0.52067(5) 0.88265(4) 0.65327(4) 0.04348(17) Uani 1 1 d . . . . .
P1 P 0.80500(13) 0.90198(10) 0.80616(9) 0.0314(3) Uani 1 1 d . . . . .
P2 P 0.57456(13) 0.74655(10) 0.51433(9) 0.0303(3) Uani 1 1 d . . . . .
P3 P 0.5452(11) 0.7290(4) 0.1939(6) 0.0633(19) Uani 0.4326 1 d D U P A 1
C1 C 0.8908(5) 1.0160(4) 0.8274(3) 0.0395(15) Uani 1 1 d . . . . .
C2 C 0.8225(6) 1.0637(4) 0.7990(4) 0.0449(16) Uani 1 1 d . . . . .
H H 0.7345 1.0365 0.7702 0.054 Uiso 1 1 calc R . . . .
C3 C 0.8805(8) 1.1487(5) 0.8121(5) 0.065(2) Uani 1 1 d . . . . .
HA H 0.8320 1.1789 0.7926 0.078 Uiso 1 1 calc R . . . .
C4 C 1.0118(8) 1.1914(5) 0.8542(5) 0.069(2) Uani 1 1 d . . . . .
HB H 1.0516 1.2497 0.8622 0.083 Uiso 1 1 calc R . . . .
C5 C 1.0817(7) 1.1468(6) 0.8838(4) 0.066(2) Uani 1 1 d . . . . .
HC H 1.1694 1.1751 0.9131 0.080 Uiso 1 1 calc R . . . .
C6 C 1.0227(6) 1.0586(5) 0.8707(4) 0.0503(17) Uani 1 1 d . . . . .
HD H 1.0712 1.0285 0.8908 0.060 Uiso 1 1 calc R . . . .
C7 C 0.9190(5) 0.8598(4) 0.8569(3) 0.0385(15) Uani 1 1 d . . . . .
C8 C 0.9002(7) 0.8160(5) 0.9118(4) 0.0548(19) Uani 1 1 d . . . . .
HE H 0.8320 0.8122 0.9281 0.066 Uiso 1 1 calc R . . . .
C9 C 0.9821(9) 0.7780(6) 0.9426(5) 0.080(3) Uani 1 1 d . . . . .
HF H 0.9667 0.7468 0.9780 0.096 Uiso 1 1 calc R . . . .
C10 C 1.0846(9) 0.7856(6) 0.9218(5) 0.082(3) Uani 1 1 d . . . . .
HG H 1.1412 0.7616 0.9444 0.098 Uiso 1 1 calc R . . . .
C11 C 1.1043(7) 0.8287(6) 0.8678(5) 0.072(2) Uani 1 1 d . . . . .
HH H 1.1730 0.8323 0.8522 0.086 Uiso 1 1 calc R . . . .
C12 C 1.0240(6) 0.8668(5) 0.8362(4) 0.0495(17) Uani 1 1 d . . . . .
HI H 1.0402 0.8976 0.8006 0.059 Uiso 1 1 calc R . . . .
C13 C 0.7022(5) 0.8971(4) 0.8635(3) 0.0333(13) Uani 1 1 d . . . . .
C14 C 0.7498(6) 0.9558(5) 0.9370(4) 0.0460(16) Uani 1 1 d . . . . .
HJ H 0.8314 0.9987 0.9550 0.055 Uiso 1 1 calc R . . . .
C15 C 0.6777(7) 0.9520(5) 0.9848(4) 0.0541(18) Uani 1 1 d . . . . .
HK H 0.7101 0.9923 1.0340 0.065 Uiso 1 1 calc R . . . .
C16 C 0.5588(7) 0.8882(5) 0.9586(4) 0.0558(19) Uani 1 1 d . . . . .
HL H 0.5107 0.8848 0.9906 0.067 Uiso 1 1 calc R . . . .
C17 C 0.5095(6) 0.8294(5) 0.8861(4) 0.0516(18) Uani 1 1 d . . . . .
HM H 0.4280 0.7866 0.8686 0.062 Uiso 1 1 calc R . . . .
C18 C 0.5810(6) 0.8338(4) 0.8389(4) 0.0441(16) Uani 1 1 d . . . . .
HN H 0.5471 0.7935 0.7895 0.053 Uiso 1 1 calc R . . . .
C19 C 0.6334(5) 0.6708(4) 0.7204(3) 0.0360(14) Uani 1 1 d . . . . .
C20 C 0.5479(6) 0.6223(4) 0.7488(4) 0.0455(16) Uani 1 1 d . . . . .
HO H 0.4723 0.6298 0.7442 0.055 Uiso 1 1 calc R . . . .
C21 C 0.5763(7) 0.5623(5) 0.7840(4) 0.059(2) Uani 1 1 d . . . . .
HP H 0.5191 0.5299 0.8034 0.070 Uiso 1 1 calc R . . . .
C22 C 0.6869(8) 0.5495(5) 0.7912(5) 0.062(2) Uani 1 1 d . . . . .
HQ H 0.7039 0.5089 0.8152 0.075 Uiso 1 1 calc R . . . .
C23 C 0.7718(7) 0.5965(4) 0.7630(4) 0.0504(17) Uani 1 1 d . . . . .
HR H 0.8468 0.5879 0.7678 0.061 Uiso 1 1 calc R . . . .
C24 C 0.7465(6) 0.6577(4) 0.7268(4) 0.0380(14) Uani 1 1 d . . . . .
C25 C 0.8329(5) 0.7051(4) 0.6947(3) 0.0337(13) Uani 1 1 d . . . . .
C26 C 0.9987(6) 0.7369(5) 0.6603(4) 0.0443(16) Uani 1 1 d . . . . .
C27 C 1.1108(6) 0.7424(5) 0.6510(5) 0.062(2) Uani 1 1 d . . . . .
HS H 1.1527 0.7076 0.6680 0.074 Uiso 1 1 calc R . . . .
C28 C 1.1578(7) 0.8022(5) 0.6153(5) 0.061(2) Uani 1 1 d . . . . .
HT H 1.2330 0.8078 0.6067 0.073 Uiso 1 1 calc R . . . .
C29 C 1.0949(6) 0.8556(5) 0.5912(4) 0.0552(19) Uani 1 1 d . . . . .
HU H 1.1295 0.8955 0.5670 0.066 Uiso 1 1 calc R . . . .
C30 C 0.9841(5) 0.8502(4) 0.6025(4) 0.0405(15) Uani 1 1 d . . . . .
HV H 0.9424 0.8852 0.5861 0.049 Uiso 1 1 calc R . . . .
C31 C 0.9361(5) 0.7897(4) 0.6396(3) 0.0350(14) Uani 1 1 d . . . . .
C32 C 0.8406(5) 1.0007(4) 0.6299(3) 0.0319(13) Uani 1 1 d . . . . .
C33 C 0.9719(6) 1.0492(4) 0.6660(4) 0.0433(16) Uani 1 1 d . . . . .
HW H 1.0262 1.0265 0.6942 0.052 Uiso 1 1 calc R . . . .
C34 C 1.0216(6) 1.1308(4) 0.6602(4) 0.0512(17) Uani 1 1 d . . . . .
HX H 1.1096 1.1624 0.6843 0.061 Uiso 1 1 calc R . . . .
C35 C 0.9444(7) 1.1665(4) 0.6197(4) 0.0530(18) Uani 1 1 d . . . . .
C36 C 0.8135(7) 1.1169(5) 0.5804(4) 0.0505(18) Uani 1 1 d . . . . .
HY H 0.7607 1.1393 0.5503 0.061 Uiso 1 1 calc R . . . .
C37 C 0.7613(6) 1.0353(4) 0.5852(4) 0.0412(15) Uani 1 1 d . . . . .
HZ H 0.6738 1.0030 0.5590 0.049 Uiso 1 1 calc R . . . .
C38 C 0.9986(9) 1.2580(5) 0.6181(6) 0.092(3) Uani 1 1 d . . . . .
H0AA H 1.0436 1.2947 0.6717 0.138 Uiso 1 1 calc GR . . . .
H1AA H 0.9299 1.2733 0.5910 0.138 Uiso 1 1 calc GR . . . .
H2AA H 1.0567 1.2640 0.5905 0.138 Uiso 1 1 calc GR . . . .
C39 C 0.5816(5) 0.8193(4) 0.4530(3) 0.0377(14) Uani 1 1 d . . . . .
C40 C 0.6974(6) 0.8583(4) 0.4416(3) 0.0393(15) Uani 1 1 d . . . . .
H3AA H 0.7673 0.8443 0.4629 0.047 Uiso 1 1 calc R . . . .
C41 C 0.7056(7) 0.9170(5) 0.3987(4) 0.0521(18) Uani 1 1 d . . . . .
H4AA H 0.7805 0.9415 0.3898 0.063 Uiso 1 1 calc R . . . .
C42 C 0.6037(7) 0.9397(5) 0.3689(4) 0.0559(19) Uani 1 1 d . . . . .
H5AA H 0.6114 0.9807 0.3413 0.067 Uiso 1 1 calc R . . . .
C43 C 0.4906(7) 0.9023(5) 0.3794(4) 0.0560(19) Uani 1 1 d . . . . .
H6AA H 0.4215 0.9168 0.3578 0.067 Uiso 1 1 calc R . . . .
C44 C 0.4800(6) 0.8433(4) 0.4221(4) 0.0472(17) Uani 1 1 d . . . . .
H7AA H 0.4042 0.8192 0.4302 0.057 Uiso 1 1 calc R . . . .
C45 C 0.4039(5) 0.6822(4) 0.4851(4) 0.0365(14) Uani 1 1 d . . . . .
C46 C 0.3336(6) 0.6359(5) 0.4046(4) 0.0542(18) Uani 1 1 d . . . . .
H8AA H 0.3743 0.6389 0.3683 0.065 Uiso 1 1 calc R . . . .
C47 C 0.2055(7) 0.5864(5) 0.3793(5) 0.063(2) Uani 1 1 d . . . . .
H9AA H 0.1596 0.5561 0.3257 0.076 Uiso 1 1 calc R . . . .
C48 C 0.1442(6) 0.5810(5) 0.4323(5) 0.063(2) Uani 1 1 d . . . . .
H0BA H 0.0567 0.5480 0.4143 0.075 Uiso 1 1 calc R . . . .
C49 C 0.2113(6) 0.6239(4) 0.5113(5) 0.0546(19) Uani 1 1 d . . . . .
H1BA H 0.1702 0.6194 0.5474 0.066 Uiso 1 1 calc R . . . .
C50 C 0.3417(5) 0.6745(4) 0.5377(4) 0.0421(15) Uani 1 1 d . . . . .
H2BA H 0.3874 0.7035 0.5915 0.051 Uiso 1 1 calc R . . . .
C51 C 0.6278(5) 0.6678(4) 0.4745(3) 0.0350(14) Uani 1 1 d . . . . .
C52 C 0.6550(6) 0.6616(5) 0.4055(4) 0.0500(17) Uani 1 1 d . . . . .
H3BA H 0.6470 0.7003 0.3764 0.060 Uiso 1 1 calc R . . . .
C53 C 0.6935(7) 0.5992(5) 0.3802(4) 0.0581(19) Uani 1 1 d . . . . .
H4BA H 0.7122 0.5959 0.3343 0.070 Uiso 1 1 calc R . . . .
C54 C 0.7043(7) 0.5418(5) 0.4222(5) 0.061(2) Uani 1 1 d . . . . .
H5BA H 0.7315 0.5000 0.4050 0.074 Uiso 1 1 calc R . . . .
C55 C 0.6759(7) 0.5448(5) 0.4888(4) 0.0568(19) Uani 1 1 d . . . . .
H6BA H 0.6825 0.5049 0.5165 0.068 Uiso 1 1 calc R . . . .
C56 C 0.6375(6) 0.6072(4) 0.5148(4) 0.0475(16) Uani 1 1 d . . . . .
H7BA H 0.6175 0.6090 0.5603 0.057 Uiso 1 1 calc R . . . .
C57 C 0.3709(10) 0.6704(11) 0.1552(10) 0.079(2) Uani 0.4326 1 d D U P A 1
C58 C 0.2881(13) 0.6184(9) 0.0790(9) 0.081(2) Uani 0.4326 1 d G U P A 1
H8BA H 0.3205 0.6081 0.0397 0.097 Uiso 0.4326 1 calc R . P A 1
C59 C 0.1569(12) 0.5816(9) 0.0615(7) 0.083(2) Uani 0.4326 1 d G U P A 1
H9BA H 0.1015 0.5468 0.0105 0.099 Uiso 0.4326 1 calc R . P A 1
C60 C 0.1085(10) 0.5970(9) 0.1202(8) 0.082(2) Uani 0.4326 1 d G U P A 1
H0CA H 0.0207 0.5724 0.1084 0.098 Uiso 0.4326 1 calc R . P A 1
C61 C 0.1913(13) 0.6490(10) 0.1964(7) 0.081(2) Uani 0.4326 1 d G U P A 1
H1CA H 0.1589 0.6593 0.2356 0.097 Uiso 0.4326 1 calc R . P A 1
C62 C 0.3225(13) 0.6858(10) 0.2139(8) 0.080(2) Uani 0.4326 1 d G U P A 1
H2CA H 0.3779 0.7206 0.2649 0.096 Uiso 0.4326 1 calc R . P A 1
C63 C 0.5788(7) 0.6803(5) 0.1107(4) 0.060(2) Uani 1 1 d D . . . .
C64 C 0.6384(9) 0.6236(6) 0.1271(5) 0.080(3) Uani 1 1 d . . . . .
H3CA H 0.6511 0.6101 0.1753 0.096 Uiso 1 1 calc R . . . .
C65 C 0.6777(10) 0.5881(6) 0.0722(7) 0.097(3) Uani 1 1 d . . . . .
H4CA H 0.7165 0.5502 0.0836 0.116 Uiso 1 1 calc R . . . .
C66 C 0.6616(8) 0.6066(6) 0.0018(6) 0.087(3) Uani 1 1 d . . . . .
H5CA H 0.6887 0.5815 -0.0348 0.104 Uiso 1 1 calc R . . . .
C67 C 0.6052(8) 0.6623(6) -0.0150(5) 0.070(2) Uani 1 1 d . . . . .
H6CA H 0.5956 0.6763 -0.0629 0.084 Uiso 1 1 calc R . . . .
C68 C 0.5628(7) 0.6980(5) 0.0378(4) 0.063(2) Uani 1 1 d . . . . .
H7CA H 0.5224 0.7346 0.0246 0.075 Uiso 1 1 calc R . . . .
C69 C 0.5492(6) 0.8306(4) 0.1741(4) 0.0467(16) Uani 1 1 d D . . . .
C70 C 0.4503(7) 0.8577(6) 0.1523(5) 0.066(2) Uani 1 1 d . . . . .
H8CA H 0.3660 0.8193 0.1368 0.079 Uiso 1 1 calc R . . . .
C71 C 0.4763(9) 0.9431(7) 0.1533(5) 0.080(3) Uani 1 1 d . . . . .
H9CA H 0.4093 0.9613 0.1384 0.096 Uiso 1 1 calc R . . . .
C72 C 0.6001(9) 0.9994(6) 0.1764(5) 0.074(2) Uani 1 1 d . . . . .
H0DA H 0.6179 1.0564 0.1787 0.089 Uiso 1 1 calc R . . . .
C73 C 0.6955(8) 0.9727(5) 0.1955(5) 0.068(2) Uani 1 1 d . . . . .
H1DA H 0.7794 1.0110 0.2096 0.081 Uiso 1 1 calc R . . . .
C74 C 0.6718(7) 0.8895(5) 0.1948(4) 0.061(2) Uani 1 1 d . . . . .
H2DA H 0.7402 0.8726 0.2088 0.073 Uiso 1 1 calc R . . . .
P4 P 0.18703(16) 0.56863(14) 0.78764(11) 0.0549(5) Uani 1 1 d D . . . .
F1 F 0.3106(7) 0.5505(7) 0.7991(6) 0.119(3) Uani 0.5 1 d D U P B 1
F2 F 0.2043(11) 0.5687(10) 0.8753(4) 0.134(3) Uani 0.5 1 d D U P B 1
F3 F 0.0598(6) 0.5821(7) 0.7756(6) 0.130(3) Uani 0.5 1 d D U P B 1
F4 F 0.1087(8) 0.4706(3) 0.7684(10) 0.142(3) Uani 0.5 1 d D U P B 1
F5 F 0.2632(9) 0.6655(4) 0.8074(11) 0.158(3) Uani 0.5 1 d D U P B 1
F6 F 0.1573(11) 0.5534(10) 0.6966(3) 0.139(3) Uani 0.5 1 d D U P B 1
F4A F 0.1756(11) 0.4844(6) 0.7352(6) 0.137(3) Uani 0.5 1 d D U P B 2
F3A F 0.0537(6) 0.5580(6) 0.7298(5) 0.136(3) Uani 0.5 1 d D U P B 2
F5A F 0.2042(10) 0.6583(5) 0.8344(7) 0.136(3) Uani 0.5 1 d D U P B 2
F6A F 0.2520(8) 0.6197(9) 0.7375(7) 0.118(3) Uani 0.5 1 d D U P B 2
F1A F 0.3231(6) 0.5834(6) 0.8455(5) 0.139(3) Uani 0.5 1 d D U P B 2
F2A F 0.1255(9) 0.5207(10) 0.8395(7) 0.137(3) Uani 0.5 1 d D U P B 2
C57A C 0.3404(8) 0.6696(8) 0.1391(7) 0.079(2) Uani 0.5674 1 d D U P A 2
C58A C 0.2698(10) 0.6430(7) 0.0575(7) 0.082(2) Uani 0.5674 1 d G U P A 2
H3DA H 0.3116 0.6454 0.0218 0.098 Uiso 0.5674 1 calc R . P A 2
C59A C 0.1366(10) 0.6126(7) 0.0291(5) 0.082(2) Uani 0.5674 1 d G U P A 2
H4DA H 0.0894 0.5948 -0.0255 0.099 Uiso 0.5674 1 calc R . P A 2
C60A C 0.0741(8) 0.6089(7) 0.0824(6) 0.082(2) Uani 0.5674 1 d G U P A 2
H5DA H -0.0150 0.5887 0.0635 0.098 Uiso 0.5674 1 calc R . P A 2
C61A C 0.1447(10) 0.6356(8) 0.1641(5) 0.082(2) Uani 0.5674 1 d G U P A 2
H6DA H 0.1028 0.6331 0.1997 0.098 Uiso 0.5674 1 calc R . P A 2
C62A C 0.2778(10) 0.6659(9) 0.1924(5) 0.080(2) Uani 0.5674 1 d G U P A 2
H7DA H 0.3250 0.6837 0.2470 0.096 Uiso 0.5674 1 calc R . P A 2
P3A P 0.5162(8) 0.7215(3) 0.1816(4) 0.0632(16) Uani 0.5674 1 d D U P A 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 O1 1.973(4) . ?
Re1 N1 2.140(4) . ?
Re1 N2 1.730(4) . ?
Re1 Br1 2.5552(6) . ?
Re1 P1 2.5202(15) . ?
Re1 P2 2.5098(15) . ?
O1 C19 1.358(7) . ?
O2 C25 1.343(6) . ?
O2 C26 1.369(7) . ?
N1 C25 1.326(7) . ?
N1 C31 1.392(7) . ?
N2 C32 1.373(7) . ?
P1 C1 1.816(7) . ?
P1 C7 1.825(6) . ?
P1 C13 1.824(5) . ?
P2 C39 1.814(6) . ?
P2 C45 1.827(6) . ?
P2 C51 1.816(6) . ?
P3 C57 1.831(7) . ?
P3 C63 1.833(8) . ?
P3 C69 1.837(8) . ?
C1 C2 1.387(9) . ?
C1 C6 1.396(8) . ?
C2 H 0.9300 . ?
C2 C3 1.350(10) . ?
C3 HA 0.9300 . ?
C3 C4 1.389(10) . ?
C4 HB 0.9300 . ?
C4 C5 1.361(11) . ?
C5 HC 0.9300 . ?
C5 C6 1.402(11) . ?
C6 HD 0.9300 . ?
C7 C8 1.380(9) . ?
C7 C12 1.383(8) . ?
C8 HE 0.9300 . ?
C8 C9 1.377(10) . ?
C9 HF 0.9300 . ?
C9 C10 1.354(12) . ?
C10 HG 0.9300 . ?
C10 C11 1.361(12) . ?
C11 HH 0.9300 . ?
C11 C12 1.369(10) . ?
C12 HI 0.9300 . ?
C13 C14 1.379(8) . ?
C13 C18 1.382(8) . ?
C14 HJ 0.9300 . ?
C14 C15 1.390(9) . ?
C15 HK 0.9300 . ?
C15 C16 1.364(10) . ?
C16 HL 0.9300 . ?
C16 C17 1.363(10) . ?
C17 HM 0.9300 . ?
C17 C18 1.375(9) . ?
C18 HN 0.9300 . ?
C19 C20 1.381(8) . ?
C19 C24 1.407(8) . ?
C20 HO 0.9300 . ?
C20 C21 1.384(9) . ?
C21 HP 0.9300 . ?
C21 C22 1.373(10) . ?
C22 HQ 0.9300 . ?
C22 C23 1.364(9) . ?
C23 HR 0.9300 . ?
C23 C24 1.401(8) . ?
C24 C25 1.428(8) . ?
C26 C27 1.368(8) . ?
C26 C31 1.382(8) . ?
C27 HS 0.9300 . ?
C27 C28 1.368(10) . ?
C28 HT 0.9300 . ?
C28 C29 1.407(10) . ?
C29 HU 0.9300 . ?
C29 C30 1.368(8) . ?
C30 HV 0.9300 . ?
C30 C31 1.398(8) . ?
C32 C33 1.391(8) . ?
C32 C37 1.403(8) . ?
C33 HW 0.9300 . ?
C33 C34 1.378(9) . ?
C34 HX 0.9300 . ?
C34 C35 1.370(9) . ?
C35 C36 1.394(9) . ?
C35 C38 1.511(10) . ?
C36 HY 0.9300 . ?
C36 C37 1.375(9) . ?
C37 HZ 0.9300 . ?
C38 H0AA 0.9600 . ?
C38 H1AA 0.9600 . ?
C38 H2AA 0.9600 . ?
C39 C40 1.418(8) . ?
C39 C44 1.392(8) . ?
C40 H3AA 0.9300 . ?
C40 C41 1.376(8) . ?
C41 H4AA 0.9300 . ?
C41 C42 1.377(9) . ?
C42 H5AA 0.9300 . ?
C42 C43 1.376(10) . ?
C43 H6AA 0.9300 . ?
C43 C44 1.378(9) . ?
C44 H7AA 0.9300 . ?
C45 C46 1.402(9) . ?
C45 C50 1.375(8) . ?
C46 H8AA 0.9300 . ?
C46 C47 1.369(9) . ?
C47 H9AA 0.9300 . ?
C47 C48 1.375(10) . ?
C48 H0BA 0.9300 . ?
C48 C49 1.367(10) . ?
C49 H1BA 0.9300 . ?
C49 C50 1.393(8) . ?
C50 H2BA 0.9300 . ?
C51 C52 1.391(8) . ?
C51 C56 1.389(8) . ?
C52 H3BA 0.9300 . ?
C52 C53 1.368(9) . ?
C53 H4BA 0.9300 . ?
C53 C54 1.365(10) . ?
C54 H5BA 0.9300 . ?
C54 C55 1.356(10) . ?
C55 H6BA 0.9300 . ?
C55 C56 1.371(9) . ?
C56 H7BA 0.9300 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 H8BA 0.9300 . ?
C58 C59 1.3900 . ?
C59 H9BA 0.9300 . ?
C59 C60 1.3900 . ?
C60 H0CA 0.9300 . ?
C60 C61 1.3900 . ?
C61 H1CA 0.9300 . ?
C61 C62 1.3900 . ?
C62 H2CA 0.9300 . ?
C63 C64 1.403(11) . ?
C63 C68 1.389(9) . ?
C63 P3A 1.835(7) . ?
C64 H3CA 0.9300 . ?
C64 C65 1.370(13) . ?
C65 H4CA 0.9300 . ?
C65 C66 1.352(12) . ?
C66 H5CA 0.9300 . ?
C66 C67 1.364(12) . ?
C67 H6CA 0.9300 . ?
C67 C68 1.367(11) . ?
C68 H7CA 0.9300 . ?
C69 C70 1.377(9) . ?
C69 C74 1.375(9) . ?
C69 P3A 1.835(7) . ?
C70 H8CA 0.9300 . ?
C70 C71 1.401(12) . ?
C71 H9CA 0.9300 . ?
C71 C72 1.365(12) . ?
C72 H0DA 0.9300 . ?
C72 C73 1.330(11) . ?
C73 H1DA 0.9300 . ?
C73 C74 1.369(11) . ?
C74 H2DA 0.9300 . ?
P4 F1 1.559(4) . ?
P4 F2 1.557(4) . ?
P4 F3 1.559(4) . ?
P4 F4 1.567(5) . ?
P4 F5 1.544(5) . ?
P4 F6 1.557(4) . ?
P4 F4A 1.551(4) . ?
P4 F3A 1.553(4) . ?
P4 F5A 1.563(5) . ?
P4 F6A 1.569(4) . ?
P4 F1A 1.557(4) . ?
P4 F2A 1.549(4) . ?
C57A C58A 1.3900 . ?
C57A C62A 1.3900 . ?
C57A P3A 1.835(6) . ?
C58A H3DA 0.9300 . ?
C58A C59A 1.3900 . ?
C59A H4DA 0.9300 . ?
C59A C60A 1.3900 . ?
C60A H5DA 0.9300 . ?
C60A C61A 1.3900 . ?
C61A H6DA 0.9300 . ?
C61A C62A 1.3900 . ?
C62A H7DA 0.9300 . ?

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
O1 Re1 N1 82.52(16) . . ?
O1 Re1 Br1 88.92(10) . . ?
O1 Re1 P1 85.79(12) . . ?
O1 Re1 P2 87.56(12) . . ?
N1 Re1 Br1 171.31(12) . . ?
N1 Re1 P1 91.74(12) . . ?
N1 Re1 P2 89.86(12) . . ?
N2 Re1 O1 176.95(17) . . ?
N2 Re1 N1 98.24(18) . . ?
N2 Re1 Br1 90.39(14) . . ?
N2 Re1 P1 91.23(15) . . ?
N2 Re1 P2 95.38(15) . . ?
P1 Re1 Br1 89.11(4) . . ?
P2 Re1 Br1 88.28(4) . . ?
P2 Re1 P1 172.90(5) . . ?
C19 O1 Re1 137.4(3) . . ?
C25 O2 C26 106.5(4) . . ?
C25 N1 Re1 125.7(4) . . ?
C25 N1 C31 106.0(5) . . ?
C31 N1 Re1 128.2(4) . . ?
C32 N2 Re1 169.4(4) . . ?
C1 P1 Re1 111.26(19) . . ?
C1 P1 C7 107.7(3) . . ?
C1 P1 C13 102.2(3) . . ?
C7 P1 Re1 112.3(2) . . ?
C13 P1 Re1 118.24(19) . . ?
C13 P1 C7 104.2(3) . . ?
C39 P2 Re1 109.1(2) . . ?
C39 P2 C45 105.3(3) . . ?
C39 P2 C51 106.4(3) . . ?
C45 P2 Re1 117.8(2) . . ?
C51 P2 Re1 116.29(18) . . ?
C51 P2 C45 100.9(3) . . ?
C57 P3 C63 99.0(8) . . ?
C57 P3 C69 98.6(7) . . ?
C63 P3 C69 101.5(5) . . ?
C2 C1 P1 118.6(5) . . ?
C2 C1 C6 118.0(6) . . ?
C6 C1 P1 123.4(5) . . ?
C1 C2 H 119.2 . . ?
C3 C2 C1 121.7(7) . . ?
C3 C2 H 119.2 . . ?
C2 C3 HA 119.6 . . ?
C2 C3 C4 120.8(8) . . ?
C4 C3 HA 119.6 . . ?
C3 C4 HB 120.4 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 HB 120.4 . . ?
C4 C5 HC 119.7 . . ?
C4 C5 C6 120.6(7) . . ?
C6 C5 HC 119.7 . . ?
C1 C6 C5 119.8(7) . . ?
C1 C6 HD 120.1 . . ?
C5 C6 HD 120.1 . . ?
C8 C7 P1 122.3(5) . . ?
C8 C7 C12 118.3(6) . . ?
C12 C7 P1 119.2(5) . . ?
C7 C8 HE 119.9 . . ?
C9 C8 C7 120.3(7) . . ?
C9 C8 HE 119.9 . . ?
C8 C9 HF 119.7 . . ?
C10 C9 C8 120.7(8) . . ?
C10 C9 HF 119.7 . . ?
C9 C10 HG 120.2 . . ?
C9 C10 C11 119.6(8) . . ?
C11 C10 HG 120.2 . . ?
C10 C11 HH 119.6 . . ?
C10 C11 C12 120.8(8) . . ?
C12 C11 HH 119.6 . . ?
C7 C12 HI 119.8 . . ?
C11 C12 C7 120.3(7) . . ?
C11 C12 HI 119.8 . . ?
C14 C13 P1 118.9(4) . . ?
C14 C13 C18 118.0(5) . . ?
C18 C13 P1 122.9(5) . . ?
C13 C14 HJ 119.5 . . ?
C13 C14 C15 121.0(6) . . ?
C15 C14 HJ 119.5 . . ?
C14 C15 HK 120.4 . . ?
C16 C15 C14 119.1(7) . . ?
C16 C15 HK 120.4 . . ?
C15 C16 HL 119.5 . . ?
C17 C16 C15 121.0(6) . . ?
C17 C16 HL 119.5 . . ?
C16 C17 HM 120.2 . . ?
C16 C17 C18 119.7(6) . . ?
C18 C17 HM 120.2 . . ?
C13 C18 HN 119.4 . . ?
C17 C18 C13 121.2(6) . . ?
C17 C18 HN 119.4 . . ?
O1 C19 C20 119.5(5) . . ?
O1 C19 C24 120.7(5) . . ?
C20 C19 C24 119.7(5) . . ?
C19 C20 HO 120.4 . . ?
C19 C20 C21 119.1(6) . . ?
C21 C20 HO 120.4 . . ?
C20 C21 HP 119.2 . . ?
C22 C21 C20 121.7(6) . . ?
C22 C21 HP 119.2 . . ?
C21 C22 HQ 120.1 . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 HQ 120.1 . . ?
C22 C23 HR 119.9 . . ?
C22 C23 C24 120.2(6) . . ?
C24 C23 HR 119.9 . . ?
C19 C24 C25 120.1(5) . . ?
C23 C24 C19 119.3(6) . . ?
C23 C24 C25 120.5(5) . . ?
O2 C25 C24 117.7(5) . . ?
N1 C25 O2 112.3(5) . . ?
N1 C25 C24 130.1(5) . . ?
O2 C26 C31 107.7(5) . . ?
C27 C26 O2 128.1(6) . . ?
C27 C26 C31 124.2(6) . . ?
C26 C27 HS 122.0 . . ?
C26 C27 C28 116.0(6) . . ?
C28 C27 HS 122.0 . . ?
C27 C28 HT 119.3 . . ?
C27 C28 C29 121.5(6) . . ?
C29 C28 HT 119.3 . . ?
C28 C29 HU 119.2 . . ?
C30 C29 C28 121.7(6) . . ?
C30 C29 HU 119.2 . . ?
C29 C30 HV 121.4 . . ?
C29 C30 C31 117.2(6) . . ?
C31 C30 HV 121.4 . . ?
N1 C31 C30 133.1(5) . . ?
C26 C31 N1 107.5(5) . . ?
C26 C31 C30 119.4(5) . . ?
N2 C32 C33 122.3(5) . . ?
N2 C32 C37 118.8(5) . . ?
C33 C32 C37 118.8(5) . . ?
C32 C33 HW 120.0 . . ?
C34 C33 C32 120.1(6) . . ?
C34 C33 HW 120.0 . . ?
C33 C34 HX 119.2 . . ?
C35 C34 C33 121.6(6) . . ?
C35 C34 HX 119.2 . . ?
C34 C35 C36 118.6(6) . . ?
C34 C35 C38 121.2(7) . . ?
C36 C35 C38 120.3(7) . . ?
C35 C36 HY 119.5 . . ?
C37 C36 C35 121.0(6) . . ?
C37 C36 HY 119.5 . . ?
C32 C37 HZ 120.1 . . ?
C36 C37 C32 119.8(6) . . ?
C36 C37 HZ 120.1 . . ?
C35 C38 H0AA 109.5 . . ?
C35 C38 H1AA 109.5 . . ?
C35 C38 H2AA 109.5 . . ?
H0AA C38 H1AA 109.5 . . ?
H0AA C38 H2AA 109.5 . . ?
H1AA C38 H2AA 109.5 . . ?
C40 C39 P2 119.1(4) . . ?
C44 C39 P2 121.9(5) . . ?
C44 C39 C40 118.7(6) . . ?
C39 C40 H3AA 120.3 . . ?
C41 C40 C39 119.4(6) . . ?
C41 C40 H3AA 120.3 . . ?
C40 C41 H4AA 119.7 . . ?
C40 C41 C42 120.6(6) . . ?
C42 C41 H4AA 119.7 . . ?
C41 C42 H5AA 119.7 . . ?
C43 C42 C41 120.6(6) . . ?
C43 C42 H5AA 119.7 . . ?
C42 C43 H6AA 120.0 . . ?
C42 C43 C44 119.9(6) . . ?
C44 C43 H6AA 120.0 . . ?
C39 C44 H7AA 119.6 . . ?
C43 C44 C39 120.7(6) . . ?
C43 C44 H7AA 119.6 . . ?
C46 C45 P2 117.7(5) . . ?
C50 C45 P2 123.9(5) . . ?
C50 C45 C46 118.4(6) . . ?
C45 C46 H8AA 119.8 . . ?
C47 C46 C45 120.3(7) . . ?
C47 C46 H8AA 119.8 . . ?
C46 C47 H9AA 119.7 . . ?
C46 C47 C48 120.6(7) . . ?
C48 C47 H9AA 119.7 . . ?
C47 C48 H0BA 119.9 . . ?
C49 C48 C47 120.2(6) . . ?
C49 C48 H0BA 119.9 . . ?
C48 C49 H1BA 120.2 . . ?
C48 C49 C50 119.6(7) . . ?
C50 C49 H1BA 120.2 . . ?
C45 C50 C49 120.9(6) . . ?
C45 C50 H2BA 119.5 . . ?
C49 C50 H2BA 119.5 . . ?
C52 C51 P2 125.2(4) . . ?
C56 C51 P2 117.0(5) . . ?
C56 C51 C52 117.8(6) . . ?
C51 C52 H3BA 119.7 . . ?
C53 C52 C51 120.5(6) . . ?
C53 C52 H3BA 119.7 . . ?
C52 C53 H4BA 120.0 . . ?
C54 C53 C52 120.1(6) . . ?
C54 C53 H4BA 120.0 . . ?
C53 C54 H5BA 119.5 . . ?
C55 C54 C53 121.0(7) . . ?
C55 C54 H5BA 119.5 . . ?
C54 C55 H6BA 120.3 . . ?
C54 C55 C56 119.5(7) . . ?
C56 C55 H6BA 120.3 . . ?
C51 C56 H7BA 119.4 . . ?
C55 C56 C51 121.2(6) . . ?
C55 C56 H7BA 119.4 . . ?
C58 C57 P3 129.4(9) . . ?
C58 C57 C62 120.0 . . ?
C62 C57 P3 110.6(9) . . ?
C57 C58 H8BA 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H8BA 120.0 . . ?
C58 C59 H9BA 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H9BA 120.0 . . ?
C59 C60 H0CA 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H0CA 120.0 . . ?
C60 C61 H1CA 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H1CA 120.0 . . ?
C57 C62 H2CA 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H2CA 120.0 . . ?
C64 C63 P3 114.1(6) . . ?
C64 C63 P3A 119.4(6) . . ?
C68 C63 P3 128.4(6) . . ?
C68 C63 C64 117.3(7) . . ?
C68 C63 P3A 123.2(6) . . ?
C63 C64 H3CA 120.1 . . ?
C65 C64 C63 119.9(8) . . ?
C65 C64 H3CA 120.1 . . ?
C64 C65 H4CA 119.1 . . ?
C66 C65 C64 121.8(10) . . ?
C66 C65 H4CA 119.1 . . ?
C65 C66 H5CA 120.4 . . ?
C65 C66 C67 119.2(10) . . ?
C67 C66 H5CA 120.4 . . ?
C66 C67 H6CA 119.7 . . ?
C66 C67 C68 120.7(8) . . ?
C68 C67 H6CA 119.7 . . ?
C63 C68 H7CA 119.4 . . ?
C67 C68 C63 121.1(8) . . ?
C67 C68 H7CA 119.4 . . ?
C70 C69 P3 128.9(6) . . ?
C70 C69 P3A 120.0(6) . . ?
C74 C69 P3 113.0(6) . . ?
C74 C69 C70 117.5(6) . . ?
C74 C69 P3A 122.3(6) . . ?
C69 C70 H8CA 119.9 . . ?
C69 C70 C71 120.2(7) . . ?
C71 C70 H8CA 119.9 . . ?
C70 C71 H9CA 120.1 . . ?
C72 C71 C70 119.8(8) . . ?
C72 C71 H9CA 120.1 . . ?
C71 C72 H0DA 120.0 . . ?
C73 C72 C71 120.0(8) . . ?
C73 C72 H0DA 120.0 . . ?
C72 C73 H1DA 119.5 . . ?
C72 C73 C74 120.9(8) . . ?
C74 C73 H1DA 119.5 . . ?
C69 C74 H2DA 119.2 . . ?
C73 C74 C69 121.6(7) . . ?
C73 C74 H2DA 119.2 . . ?
F1 P4 F4 88.8(3) . . ?
F2 P4 F1 89.5(3) . . ?
F2 P4 F3 90.0(3) . . ?
F2 P4 F4 83.9(8) . . ?
F2 P4 F6 171.1(9) . . ?
F3 P4 F1 177.2(4) . . ?
F3 P4 F4 88.4(3) . . ?
F5 P4 F1 91.8(3) . . ?
F5 P4 F2 95.5(9) . . ?
F5 P4 F3 91.0(3) . . ?
F5 P4 F4 179.2(7) . . ?
F5 P4 F6 93.4(9) . . ?
F6 P4 F1 90.4(3) . . ?
F6 P4 F3 89.6(3) . . ?
F6 P4 F4 87.2(8) . . ?
F4A P4 F3A 90.5(3) . . ?
F4A P4 F5A 174.0(8) . . ?
F4A P4 F6A 90.1(8) . . ?
F4A P4 F1A 91.1(3) . . ?
F3A P4 F5A 88.9(3) . . ?
F3A P4 F6A 89.5(3) . . ?
F3A P4 F1A 177.5(4) . . ?
F5A P4 F6A 83.9(7) . . ?
F1A P4 F5A 89.3(3) . . ?
F1A P4 F6A 88.6(3) . . ?
F2A P4 F4A 91.5(8) . . ?
F2A P4 F3A 91.4(3) . . ?
F2A P4 F5A 94.5(8) . . ?
F2A P4 F6A 178.1(8) . . ?
F2A P4 F1A 90.4(3) . . ?
C58A C57A C62A 120.0 . . ?
C58A C57A P3A 122.6(7) . . ?
C62A C57A P3A 117.0(7) . . ?
C57A C58A H3DA 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C59A C58A H3DA 120.0 . . ?
C58A C59A H4DA 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A H4DA 120.0 . . ?
C59A C60A H5DA 120.0 . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H5DA 120.0 . . ?
C60A C61A H6DA 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C62A C61A H6DA 120.0 . . ?
C57A C62A H7DA 120.0 . . ?
C61A C62A C57A 120.0 . . ?
C61A C62A H7DA 120.0 . . ?
C63 P3A C57A 108.7(6) . . ?
C69 P3A C63 101.5(4) . . ?
C69 P3A C57A 103.7(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17 HM F5 0.93 2.18 3.081(10) 162.0 .
C18 HN O1 0.93 2.43 3.223(8) 142.8 .
C23 HR O2 0.93 2.45 2.766(8) 99.6 .
C27 HS F6 0.93 2.81 3.665(16) 153.0 1_655
C30 HV N2 0.93 2.54 3.177(7) 126.1 .
C50 H2BA O1 0.93 2.50 3.211(7) 133.1 .
C50 H2BA Br1 0.93 2.83 3.447(6) 124.7 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 O1 C19 C20 163.1(4) . . . . ?
Re1 O1 C19 C24 -17.5(9) . . . . ?
Re1 N1 C25 O2 -176.1(3) . . . . ?
Re1 N1 C25 C24 4.8(9) . . . . ?
Re1 N1 C31 C26 175.2(4) . . . . ?
Re1 N1 C31 C30 -4.1(9) . . . . ?
Re1 N2 C32 C33 118(2) . . . . ?
Re1 N2 C32 C37 -60(2) . . . . ?
Re1 P1 C1 C2 60.2(5) . . . . ?
Re1 P1 C1 C6 -119.4(5) . . . . ?
Re1 P1 C7 C8 -114.8(6) . . . . ?
Re1 P1 C7 C12 60.9(6) . . . . ?
Re1 P1 C13 C14 -160.0(4) . . . . ?
Re1 P1 C13 C18 24.1(6) . . . . ?
Re1 P2 C39 C40 73.1(5) . . . . ?
Re1 P2 C39 C44 -101.7(5) . . . . ?
Re1 P2 C45 C46 179.5(4) . . . . ?
Re1 P2 C45 C50 -2.6(6) . . . . ?
Re1 P2 C51 C52 -127.6(5) . . . . ?
Re1 P2 C51 C56 54.8(5) . . . . ?
O1 C19 C20 C21 -179.7(6) . . . . ?
O1 C19 C24 C23 179.6(6) . . . . ?
O1 C19 C24 C25 -2.0(9) . . . . ?
O2 C26 C27 C28 -179.8(7) . . . . ?
O2 C26 C31 N1 1.7(7) . . . . ?
O2 C26 C31 C30 -178.9(5) . . . . ?
N1 Re1 N2 C32 -154(2) . . . . ?
N2 C32 C33 C34 -175.2(6) . . . . ?
N2 C32 C37 C36 175.3(6) . . . . ?
Br1 Re1 N2 C32 27(2) . . . . ?
P1 Re1 N2 C32 -62(2) . . . . ?
P1 C1 C2 C3 -179.4(6) . . . . ?
P1 C1 C6 C5 179.4(5) . . . . ?
P1 C7 C8 C9 173.5(6) . . . . ?
P1 C7 C12 C11 -173.8(6) . . . . ?
P1 C13 C14 C15 -176.5(5) . . . . ?
P1 C13 C18 C17 176.0(5) . . . . ?
P2 Re1 N2 C32 115(2) . . . . ?
P2 C39 C40 C41 -176.5(5) . . . . ?
P2 C39 C44 C43 176.3(6) . . . . ?
P2 C45 C46 C47 179.8(6) . . . . ?
P2 C45 C50 C49 -179.6(5) . . . . ?
P2 C51 C52 C53 -179.4(5) . . . . ?
P2 C51 C56 C55 179.5(5) . . . . ?
P3 C57 C58 C59 -178.0(15) . . . . ?
P3 C57 C62 C61 178.4(12) . . . . ?
P3 C63 C64 C65 -174.9(8) . . . . ?
P3 C63 C68 C67 172.9(8) . . . . ?
P3 C69 C70 C71 168.8(7) . . . . ?
P3 C69 C74 C73 -170.3(7) . . . . ?
C1 P1 C7 C8 122.4(6) . . . . ?
C1 P1 C7 C12 -61.9(6) . . . . ?
C1 P1 C13 C14 -37.5(5) . . . . ?
C1 P1 C13 C18 146.6(5) . . . . ?
C1 C2 C3 C4 0.5(11) . . . . ?
C2 C1 C6 C5 -0.2(9) . . . . ?
C2 C3 C4 C5 -1.3(12) . . . . ?
C3 C4 C5 C6 1.3(12) . . . . ?
C4 C5 C6 C1 -0.5(11) . . . . ?
C6 C1 C2 C3 0.2(10) . . . . ?
C7 P1 C1 C2 -176.3(5) . . . . ?
C7 P1 C1 C6 4.0(6) . . . . ?
C7 P1 C13 C14 74.5(5) . . . . ?
C7 P1 C13 C18 -101.3(5) . . . . ?
C7 C8 C9 C10 2.5(13) . . . . ?
C8 C7 C12 C11 2.1(10) . . . . ?
C8 C9 C10 C11 -2.4(15) . . . . ?
C9 C10 C11 C12 2.2(14) . . . . ?
C10 C11 C12 C7 -2.1(12) . . . . ?
C12 C7 C8 C9 -2.3(11) . . . . ?
C13 P1 C1 C2 -66.9(5) . . . . ?
C13 P1 C1 C6 113.4(5) . . . . ?
C13 P1 C7 C8 14.3(7) . . . . ?
C13 P1 C7 C12 -169.9(5) . . . . ?
C13 C14 C15 C16 0.9(11) . . . . ?
C14 C13 C18 C17 0.1(9) . . . . ?
C14 C15 C16 C17 -1.0(11) . . . . ?
C15 C16 C17 C18 0.7(11) . . . . ?
C16 C17 C18 C13 -0.2(10) . . . . ?
C18 C13 C14 C15 -0.5(9) . . . . ?
C19 C20 C21 C22 -0.4(11) . . . . ?
C19 C24 C25 O2 -172.4(5) . . . . ?
C19 C24 C25 N1 6.7(10) . . . . ?
C20 C19 C24 C23 -1.0(9) . . . . ?
C20 C19 C24 C25 177.5(6) . . . . ?
C20 C21 C22 C23 -0.1(12) . . . . ?
C21 C22 C23 C24 0.0(11) . . . . ?
C22 C23 C24 C19 0.6(10) . . . . ?
C22 C23 C24 C25 -177.9(7) . . . . ?
C23 C24 C25 O2 6.1(9) . . . . ?
C23 C24 C25 N1 -174.8(6) . . . . ?
C24 C19 C20 C21 0.9(10) . . . . ?
C25 O2 C26 C27 175.9(7) . . . . ?
C25 O2 C26 C31 -1.2(7) . . . . ?
C25 N1 C31 C26 -1.5(7) . . . . ?
C25 N1 C31 C30 179.2(7) . . . . ?
C26 O2 C25 N1 0.3(7) . . . . ?
C26 O2 C25 C24 179.5(5) . . . . ?
C26 C27 C28 C29 1.2(12) . . . . ?
C27 C26 C31 N1 -175.5(6) . . . . ?
C27 C26 C31 C30 3.9(10) . . . . ?
C27 C28 C29 C30 0.1(12) . . . . ?
C28 C29 C30 C31 0.5(10) . . . . ?
C29 C30 C31 N1 176.9(6) . . . . ?
C29 C30 C31 C26 -2.4(9) . . . . ?
C31 N1 C25 O2 0.8(6) . . . . ?
C31 N1 C25 C24 -178.3(6) . . . . ?
C31 C26 C27 C28 -3.2(11) . . . . ?
C32 C33 C34 C35 0.5(10) . . . . ?
C33 C32 C37 C36 -2.4(9) . . . . ?
C33 C34 C35 C36 -3.4(11) . . . . ?
C33 C34 C35 C38 176.0(7) . . . . ?
C34 C35 C36 C37 3.4(10) . . . . ?
C35 C36 C37 C32 -0.5(10) . . . . ?
C37 C32 C33 C34 2.4(9) . . . . ?
C38 C35 C36 C37 -176.0(7) . . . . ?
C39 P2 C45 C46 57.7(6) . . . . ?
C39 P2 C45 C50 -124.4(5) . . . . ?
C39 P2 C51 C52 -5.9(6) . . . . ?
C39 P2 C51 C56 176.5(5) . . . . ?
C39 C40 C41 C42 1.7(10) . . . . ?
C40 C39 C44 C43 1.5(10) . . . . ?
C40 C41 C42 C43 -1.9(11) . . . . ?
C41 C42 C43 C44 1.8(11) . . . . ?
C42 C43 C44 C39 -1.6(11) . . . . ?
C44 C39 C40 C41 -1.6(9) . . . . ?
C45 P2 C39 C40 -159.6(5) . . . . ?
C45 P2 C39 C44 25.6(6) . . . . ?
C45 P2 C51 C52 103.8(6) . . . . ?
C45 P2 C51 C56 -73.8(5) . . . . ?
C45 C46 C47 C48 -0.3(12) . . . . ?
C46 C45 C50 C49 -1.8(10) . . . . ?
C46 C47 C48 C49 -1.2(12) . . . . ?
C47 C48 C49 C50 1.2(11) . . . . ?
C48 C49 C50 C45 0.3(10) . . . . ?
C50 C45 C46 C47 1.8(10) . . . . ?
C51 P2 C39 C40 -53.1(6) . . . . ?
C51 P2 C39 C44 132.1(5) . . . . ?
C51 P2 C45 C46 -52.8(5) . . . . ?
C51 P2 C45 C50 125.1(5) . . . . ?
C51 C52 C53 C54 0.6(11) . . . . ?
C52 C51 C56 C55 1.7(9) . . . . ?
C52 C53 C54 C55 0.8(12) . . . . ?
C53 C54 C55 C56 -0.9(12) . . . . ?
C54 C55 C56 C51 -0.4(11) . . . . ?
C56 C51 C52 C53 -1.8(10) . . . . ?
C57 P3 C63 C64 -106.8(9) . . . . ?
C57 P3 C63 C68 79.1(10) . . . . ?
C57 P3 C69 C70 11.7(10) . . . . ?
C57 P3 C69 C74 -177.9(7) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C63 P3 C57 C58 -11.7(13) . . . . ?
C63 P3 C57 C62 170.2(6) . . . . ?
C63 P3 C69 C70 112.8(8) . . . . ?
C63 P3 C69 C74 -76.8(7) . . . . ?
C63 C64 C65 C66 0.5(15) . . . . ?
C64 C63 C68 C67 -1.0(12) . . . . ?
C64 C63 P3A C69 144.4(7) . . . . ?
C64 C63 P3A C57A -106.6(8) . . . . ?
C64 C65 C66 C67 0.3(15) . . . . ?
C65 C66 C67 C68 -1.4(14) . . . . ?
C66 C67 C68 C63 1.8(13) . . . . ?
C68 C63 C64 C65 -0.1(13) . . . . ?
C68 C63 P3A C69 -40.1(9) . . . . ?
C68 C63 P3A C57A 68.8(9) . . . . ?
C69 P3 C57 C58 91.5(12) . . . . ?
C69 P3 C57 C62 -86.7(7) . . . . ?
C69 P3 C63 C64 152.4(7) . . . . ?
C69 P3 C63 C68 -21.7(10) . . . . ?
C69 C70 C71 C72 -0.3(12) . . . . ?
C70 C69 C74 C73 1.3(10) . . . . ?
C70 C69 P3A C63 121.9(6) . . . . ?
C70 C69 P3A C57A 9.2(8) . . . . ?
C70 C71 C72 C73 1.9(13) . . . . ?
C71 C72 C73 C74 -2.0(12) . . . . ?
C72 C73 C74 C69 0.4(12) . . . . ?
C74 C69 C70 C71 -1.3(11) . . . . ?
C74 C69 P3A C63 -62.7(7) . . . . ?
C74 C69 P3A C57A -175.5(7) . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C58A C57A C62A C61A 0.0 . . . . ?
C58A C57A P3A C63 -30.9(9) . . . . ?
C58A C57A P3A C69 76.5(8) . . . . ?
C58A C59A C60A C61A 0.0 . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C57A 0.0 . . . . ?
C62A C57A C58A C59A 0.0 . . . . ?
C62A C57A P3A C63 156.0(5) . . . . ?
C62A C57A P3A C69 -96.6(6) . . . . ?
P3A C63 C64 C65 175.6(8) . . . . ?
P3A C63 C68 C67 -176.6(7) . . . . ?
P3A C69 C70 C71 174.3(7) . . . . ?
P3A C69 C74 C73 -174.2(6) . . . . ?
P3A C57A C58A C59A -172.9(10) . . . . ?
P3A C57A C62A C61A 173.3(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_ren393b
_database_code_depnum_ccdc_archive 'CCDC 1422185'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 Br2 N4 O P Re'
_chemical_formula_sum            'C38 H32 Br2 N4 O P Re'
_chemical_formula_weight         937.67

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1990(4)
_cell_length_b                   22.6461(8)
_cell_length_c                   14.8400(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.964(3)
_cell_angle_gamma                90.00
_cell_volume                     3427.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9786
_cell_measurement_theta_min      3.8420
_cell_measurement_theta_max      29.1320

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.09365
_exptl_crystal_size_mid          0.06892
_exptl_crystal_size_min          0.06375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    5.962
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;CrysAlis RED, (2005)
;
_exptl_absorpt_correction_T_min  0.26449
_exptl_absorpt_correction_T_max  1.00000

_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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19225
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6030
_reflns_number_gt                5037
_reflns_threshold_expression     >2sigma(I)

#========================================================================== 
#
# REFINEMENT DATA

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material  
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0357P)²+1.1696P] 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_extinction_coef       ?
_refine_ls_number_reflns         6030
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.530954(17) 0.109905(8) 0.781690(13) 0.02601(8) Uani 1 1 d . . .
Br1 Br 0.37117(5) 0.05157(2) 0.87689(4) 0.04177(15) Uani 1 1 d . . .
Br2 Br 0.64765(5) 0.17090(2) 0.66184(4) 0.04107(14) Uani 1 1 d . . .
P1 P 0.55714(12) 0.18640(5) 0.89519(9) 0.0280(3) Uani 1 1 d . . .
O1 O 0.3693(3) 0.15021(14) 0.7353(2) 0.0353(8) Uani 1 1 d . . .
N1 N 0.4779(3) 0.04709(17) 0.6758(3) 0.0278(9) Uani 1 1 d . . .
N2 N 0.6673(4) 0.07212(16) 0.8204(3) 0.0295(9) Uani 1 1 d . . .
N3 N 0.3535(4) 0.03652(17) 0.6471(3) 0.0356(10) Uani 1 1 d . . .
N4 N 0.3379(5) -0.01334(18) 0.5998(3) 0.0440(11) Uani 1 1 d . . .
C1 C 0.7262(5) 0.2074(2) 0.9248(3) 0.0329(12) Uani 1 1 d . . .
C2 C 0.8283(5) 0.1969(3) 0.8676(4) 0.0449(14) Uani 1 1 d . . .
H2 H 0.8123 0.1800 0.8114 0.054 Uiso 1 1 calc R . .
C3 C 0.9553(6) 0.2116(3) 0.8941(5) 0.0616(18) Uani 1 1 d . . .
H3 H 1.0241 0.2044 0.8553 0.074 Uiso 1 1 calc R . .
C4 C 0.9804(6) 0.2366(3) 0.9768(5) 0.0539(16) Uani 1 1 d . . .
H4 H 1.0659 0.2461 0.9942 0.065 Uiso 1 1 calc R . .
C5 C 0.8797(6) 0.2473(2) 1.0328(4) 0.0474(15) Uani 1 1 d . . .
H5 H 0.8965 0.2645 1.0887 0.057 Uiso 1 1 calc R . .
C6 C 0.7524(5) 0.2329(2) 1.0081(4) 0.0431(14) Uani 1 1 d . . .
H6 H 0.6842 0.2404 1.0474 0.052 Uiso 1 1 calc R . .
C7 C 0.4951(5) 0.1697(2) 1.0069(3) 0.0316(11) Uani 1 1 d . . .
C8 C 0.5479(5) 0.1203(2) 1.0514(4) 0.0414(13) Uani 1 1 d . . .
H8 H 0.6047 0.0954 1.0210 0.050 Uiso 1 1 calc R . .
C9 C 0.5173(6) 0.1082(2) 1.1382(4) 0.0496(15) Uani 1 1 d . . .
H9 H 0.5555 0.0759 1.1669 0.059 Uiso 1 1 calc R . .
C10 C 0.4303(7) 0.1433(3) 1.1846(4) 0.0589(17) Uani 1 1 d . . .
H10 H 0.4095 0.1347 1.2440 0.071 Uiso 1 1 calc R . .
C11 C 0.3750(7) 0.1911(3) 1.1411(4) 0.0595(17) Uani 1 1 d . . .
H11 H 0.3155 0.2147 1.1713 0.071 Uiso 1 1 calc R . .
C12 C 0.4064(5) 0.2045(2) 1.0536(4) 0.0433(14) Uani 1 1 d . . .
H12 H 0.3681 0.2370 1.0255 0.052 Uiso 1 1 calc R . .
C13 C 0.4759(5) 0.2545(2) 0.8589(3) 0.0335(12) Uani 1 1 d . . .
C14 C 0.3397(5) 0.2576(2) 0.8552(4) 0.0438(14) Uani 1 1 d . . .
H14 H 0.2901 0.2254 0.8735 0.053 Uiso 1 1 calc R . .
C15 C 0.2780(7) 0.3077(3) 0.8249(5) 0.0582(17) Uani 1 1 d . . .
H15 H 0.1869 0.3092 0.8231 0.070 Uiso 1 1 calc R . .
C16 C 0.3481(8) 0.3550(3) 0.7974(5) 0.070(2) Uani 1 1 d . . .
H16 H 0.3052 0.3891 0.7783 0.084 Uiso 1 1 calc R . .
C17 C 0.4829(8) 0.3525(3) 0.7979(5) 0.067(2) Uani 1 1 d . . .
H17 H 0.5309 0.3844 0.7771 0.080 Uiso 1 1 calc R . .
C18 C 0.5475(6) 0.3025(2) 0.8293(4) 0.0463(14) Uani 1 1 d . . .
H18 H 0.6386 0.3012 0.8305 0.056 Uiso 1 1 calc R . .
C19 C 0.2647(5) 0.1330(2) 0.6953(3) 0.0313(11) Uani 1 1 d . . .
C20 C 0.1563(5) 0.1710(2) 0.6881(4) 0.0391(13) Uani 1 1 d . . .
H20 H 0.1606 0.2075 0.7165 0.047 Uiso 1 1 calc R . .
C21 C 0.0442(5) 0.1565(2) 0.6409(4) 0.0431(14) Uani 1 1 d . . .
H21 H -0.0244 0.1835 0.6379 0.052 Uiso 1 1 calc R . .
C22 C 0.0305(5) 0.1025(3) 0.5974(4) 0.0449(14) Uani 1 1 d . . .
C23 C 0.1321(5) 0.0634(2) 0.6053(4) 0.0424(13) Uani 1 1 d . . .
H23 H 0.1239 0.0263 0.5790 0.051 Uiso 1 1 calc R . .
C24 C 0.2473(5) 0.0776(2) 0.6515(3) 0.0336(12) Uani 1 1 d . . .
C25 C -0.0880(6) 0.0883(3) 0.5396(5) 0.068(2) Uani 1 1 d . . .
H25A H -0.1011 0.0464 0.5382 0.102 Uiso 1 1 calc R . .
H25B H -0.0746 0.1025 0.4794 0.102 Uiso 1 1 calc R . .
H25C H -0.1638 0.1071 0.5642 0.102 Uiso 1 1 calc R . .
C26 C 0.4598(5) -0.0366(2) 0.5975(4) 0.0380(12) Uani 1 1 d . . .
C27 C 0.5009(7) -0.0892(2) 0.5571(4) 0.0496(15) Uani 1 1 d . . .
H27 H 0.4422 -0.1148 0.5287 0.060 Uiso 1 1 calc R . .
C28 C 0.6320(7) -0.1006(3) 0.5620(4) 0.0566(17) Uani 1 1 d . . .
H28 H 0.6641 -0.1346 0.5350 0.068 Uiso 1 1 calc R . .
C29 C 0.7189(6) -0.0628(3) 0.6060(4) 0.0509(15) Uani 1 1 d . . .
H29 H 0.8074 -0.0727 0.6071 0.061 Uiso 1 1 calc R . .
C30 C 0.6819(5) -0.0123(2) 0.6476(4) 0.0430(14) Uani 1 1 d . . .
H30 H 0.7421 0.0122 0.6769 0.052 Uiso 1 1 calc R . .
C31 C 0.5472(5) 0.0008(2) 0.6439(3) 0.0340(12) Uani 1 1 d . . .
C32 C 0.7713(4) 0.0366(2) 0.8480(3) 0.0279(11) Uani 1 1 d . . .
C33 C 0.8971(5) 0.0466(2) 0.8186(4) 0.0410(13) Uani 1 1 d . . .
H33 H 0.9141 0.0787 0.7815 0.049 Uiso 1 1 calc R . .
C34 C 0.9967(5) 0.0095(3) 0.8435(4) 0.0436(14) Uani 1 1 d . . .
H34 H 1.0809 0.0169 0.8231 0.052 Uiso 1 1 calc R . .
C35 C 0.9753(5) -0.0390(2) 0.8987(4) 0.0412(13) Uani 1 1 d . . .
C36 C 0.8494(6) -0.0482(2) 0.9276(4) 0.0458(14) Uani 1 1 d . . .
H36 H 0.8327 -0.0802 0.9649 0.055 Uiso 1 1 calc R . .
C37 C 0.7479(5) -0.0117(2) 0.9033(4) 0.0408(13) Uani 1 1 d . . .
H37 H 0.6638 -0.0191 0.9236 0.049 Uiso 1 1 calc R . .
C38 C 1.0848(6) -0.0793(3) 0.9267(5) 0.0640(19) Uani 1 1 d . . .
H38A H 1.0995 -0.0762 0.9906 0.096 Uiso 1 1 calc R . .
H38B H 1.1632 -0.0683 0.8960 0.096 Uiso 1 1 calc R . .
H38C H 1.0620 -0.1193 0.9116 0.096 Uiso 1 1 calc R . .


_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 N2 1.723(4) . ?
Re1 O1 1.997(3) . ?
Re1 N1 2.181(4) . ?
Re1 P1 2.4279(12) . ?
Re1 Br1 2.5445(5) . ?
Re1 Br2 2.5610(5) . ?
P1 C7 1.824(5) . ?
P1 C13 1.828(5) . ?
P1 C1 1.835(5) . ?
O1 C19 1.272(6) . ?
N1 N3 1.352(5) . ?
N1 C31 1.354(6) . ?
N2 C32 1.387(6) . ?
N3 N4 1.338(6) . ?
N3 C24 1.431(6) . ?
N4 C26 1.351(7) . ?
C1 C2 1.375(7) . ?
C1 C6 1.387(7) . ?
C2 C3 1.387(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.354(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.394(7) . ?
C7 C8 1.401(7) . ?
C8 C9 1.359(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.384(7) . ?
C13 C14 1.391(7) . ?
C14 C15 1.369(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.354(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.403(7) . ?
C19 C24 1.423(7) . ?
C20 C21 1.370(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(8) . ?
C22 C25 1.505(8) . ?
C23 C24 1.388(7) . ?
C23 H23 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.400(7) . ?
C26 C31 1.403(7) . ?
C27 C28 1.362(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.356(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.405(7) . ?
C30 H30 0.9300 . ?
C32 C33 1.381(7) . ?
C32 C37 1.390(7) . ?
C33 C34 1.364(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.390(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(8) . ?
C35 C38 1.495(8) . ?
C36 C37 1.368(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
N2 Re1 O1 177.41(15) . . ?
N2 Re1 N1 96.04(16) . . ?
O1 Re1 N1 81.73(13) . . ?
N2 Re1 P1 92.54(13) . . ?
O1 Re1 P1 89.64(10) . . ?
N1 Re1 P1 171.23(10) . . ?
N2 Re1 Br1 94.46(13) . . ?
O1 Re1 Br1 84.03(10) . . ?
N1 Re1 Br1 84.73(10) . . ?
P1 Re1 Br1 92.82(3) . . ?
N2 Re1 Br2 96.75(13) . . ?
O1 Re1 Br2 84.52(10) . . ?
N1 Re1 Br2 87.93(11) . . ?
P1 Re1 Br2 92.87(3) . . ?
Br1 Re1 Br2 167.181(19) . . ?
C7 P1 C13 106.3(2) . . ?
C7 P1 C1 100.1(2) . . ?
C13 P1 C1 105.8(2) . . ?
C7 P1 Re1 116.50(16) . . ?
C13 P1 Re1 110.71(16) . . ?
C1 P1 Re1 116.27(17) . . ?
C19 O1 Re1 134.6(3) . . ?
N3 N1 C31 104.2(4) . . ?
N3 N1 Re1 124.2(3) . . ?
C31 N1 Re1 129.2(3) . . ?
C32 N2 Re1 174.3(3) . . ?
N4 N3 N1 114.7(4) . . ?
N4 N3 C24 119.3(4) . . ?
N1 N3 C24 125.3(4) . . ?
N3 N4 C26 104.0(4) . . ?
C2 C1 C6 119.0(5) . . ?
C2 C1 P1 121.8(4) . . ?
C6 C1 P1 119.2(4) . . ?
C1 C2 C3 119.8(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C12 C7 C8 117.6(5) . . ?
C12 C7 P1 125.0(4) . . ?
C8 C7 P1 117.2(4) . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 118.6(6) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C7 120.5(5) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C18 C13 C14 118.7(5) . . ?
C18 C13 P1 121.1(4) . . ?
C14 C13 P1 120.1(4) . . ?
C15 C14 C13 120.5(6) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.9(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.4(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.8(6) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
O1 C19 C20 120.1(5) . . ?
O1 C19 C24 125.4(4) . . ?
C20 C19 C24 114.4(5) . . ?
C21 C20 C19 122.9(5) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C22 121.6(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 117.4(5) . . ?
C23 C22 C25 120.7(6) . . ?
C21 C22 C25 121.7(5) . . ?
C22 C23 C24 121.7(5) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C19 121.9(5) . . ?
C23 C24 N3 117.5(5) . . ?
C19 C24 N3 120.4(4) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 128.7(5) . . ?
N4 C26 C31 109.2(5) . . ?
C27 C26 C31 122.1(5) . . ?
C28 C27 C26 116.1(6) . . ?
C28 C27 H27 122.0 . . ?
C26 C27 H27 122.0 . . ?
C27 C28 C29 121.7(6) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 123.6(6) . . ?
C30 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
C29 C30 C31 116.1(5) . . ?
C29 C30 H30 122.0 . . ?
C31 C30 H30 122.0 . . ?
N1 C31 C26 107.9(4) . . ?
N1 C31 C30 131.7(5) . . ?
C26 C31 C30 120.3(5) . . ?
C33 C32 N2 121.5(4) . . ?
C33 C32 C37 119.0(5) . . ?
N2 C32 C37 119.5(4) . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 121.5(5) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 117.3(5) . . ?
C36 C35 C38 121.2(6) . . ?
C34 C35 C38 121.5(5) . . ?
C37 C36 C35 122.2(5) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C32 119.6(5) . . ?
C36 C37 H37 120.2 . . ?
C32 C37 H37 120.2 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 Br2 0.93 2.77 3.589(6) 147.7 .
C23 H23 N4 0.93 2.38 2.727(7) 102.2 .
C25 H25C Br2 0.96 2.82 3.771(7) 168.9 1_455

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_ren403
_database_code_depnum_ccdc_archive 'CCDC 1422186'
_audit_update_record             
;
2015-11-04 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_audit_creation_date             2015-10-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.09.21 svn.r3230 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H45 Cl N2 O2 P2 Re, C18 H15 P, F6 P'
_chemical_formula_sum            'C74 H60 Cl F6 N2 O2 P4 Re'
_chemical_formula_weight         1468.77
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7939(7)
_cell_length_b                   17.2730(7)
_cell_length_c                   18.3327(11)
_cell_angle_alpha                99.156(4)
_cell_angle_beta                 107.652(5)
_cell_angle_gamma                108.436(4)
_cell_volume                     3239.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4880
_cell_measurement_theta_min      3.6430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CrysAlis RED, (2005)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.1188
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31414
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.363
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7838
_reflns_number_total             11368
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.190
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         11368
_refine_ls_number_restraints     613
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0842P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1586
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P4-F1 \\sim P4-F1A \\sim P4-F3 \\sim P4-F2 \\sim P4-F6A \\sim P4-F6 \\sim
P4-F5A \\sim P4-F5 \\sim P4-F3A ~
 P4-F2A \\sim P4-F4 \\sim P4-F4A
 with sigma of 0.01
 F1A-F2A \\sim F1A-F3A \\sim F1A-F5A \\sim F1A-F6A \\sim F4A-F2A \\sim F4A-F3A
\\sim F4A-F5A \\sim F4A-F6A
 \\sim F1-F2 \\sim F1-F3 \\sim F1-F5 \\sim F1-F6 \\sim F4-F2 \\sim F4-F3 \\sim
F4-F5 \\sim F4-F6 \\sim F3A-F2A ~
 F3A-F5A \\sim F6A-F2A \\sim F5A-F3 \\sim F2-F3 \\sim F5-F6 \\sim F2-F5
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C62A \\sim C61A \\sim C60A \\sim C59A
\\sim C57 \\sim C58 \\sim C57A \\sim C58A: within 2A with sigma of 0.003 and
sigma for terminal atoms of 0.006
P3 \\sim P3A: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F1A \\sim F6A \\sim F5A
\\sim F2A \\sim F3A \\sim F4A: within 2A with sigma of 0.003 and sigma for
terminal atoms of 0.006
4. Others
 Fixed Sof: P3(0.5458) C57(0.5458) C58(0.5458) H58(0.5458) C59(0.5458)
 H59(0.5458) C60(0.5458) H60(0.5458) C61(0.5458) H61(0.5458) C62(0.5458)
 H62(0.5458) F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) F1A(0.5) F6A(0.5)
 F5A(0.5) F2A(0.5) F3A(0.5) F4A(0.5) C57A(0.4542) C62A(0.4542) H62A(0.4542)
 C61A(0.4542) H61A(0.4542) C60A(0.4542) H60A(0.4542) C59A(0.4542) H59A(0.4542)
 C58A(0.4542) H58A(0.4542) P3A(0.4542)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33),
 C34(H34), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
  C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C70(H70), C71(H71),
 C72(H72), C73(H73), C74(H74), C62A(H62A), C61A(H61A), C60A(H60A), C59A(H59A),
 C58A(H58A)
5.b Fitted hexagon refined as free rotating group:
 C57(C58,C59,C60,C61,C62), C57A(C62A,C61A,C60A,C59A,C58A)
5.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.70072(3) 0.33068(2) 0.15739(2) 0.03398(13) Uani 1 1 d . . . . .
P1 P 0.8047(2) 0.40190(12) 0.30526(12) 0.0359(5) Uani 1 1 d . . . . .
P2 P 0.5752(2) 0.24730(12) 0.01354(12) 0.0356(5) Uani 1 1 d . . . . .
P3 P 0.533(6) 0.216(2) -0.315(3) 0.067(4) Uani 0.5458 1 d . U P A 1
Cl1 Cl 0.5282(2) 0.37815(13) 0.15272(13) 0.0461(5) Uani 1 1 d . . . . .
O1 O 0.6096(5) 0.2300(3) 0.1863(3) 0.0384(13) Uani 1 1 d . . . . .
O2 O 0.9384(6) 0.1862(4) 0.1970(4) 0.0493(15) Uani 1 1 d . . . . .
N1 N 0.8364(6) 0.2711(4) 0.1631(4) 0.0334(15) Uani 1 1 d . . . . .
N2 N 0.7846(6) 0.4217(4) 0.1367(4) 0.0311(14) Uani 1 1 d . . . . .
C1 C 0.6990(9) 0.3959(5) 0.3622(5) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.5756(9) 0.3317(5) 0.3342(5) 0.049(2) Uani 1 1 d . . . . .
H2 H 0.5426 0.2930 0.2841 0.059 Uiso 1 1 calc R . . . .
C3 C 0.5029(10) 0.3258(6) 0.3810(6) 0.057(3) Uani 1 1 d . . . . .
H3 H 0.4212 0.2829 0.3633 0.069 Uiso 1 1 calc R . . . .
C4 C 0.5544(11) 0.3859(6) 0.4559(6) 0.062(3) Uani 1 1 d . . . . .
H4 H 0.5063 0.3833 0.4880 0.075 Uiso 1 1 calc R . . . .
C5 C 0.6743(11) 0.4480(7) 0.4817(6) 0.059(3) Uani 1 1 d . . . . .
H5 H 0.7071 0.4877 0.5312 0.071 Uiso 1 1 calc R . . . .
C6 C 0.7470(9) 0.4530(6) 0.4362(5) 0.049(2) Uani 1 1 d . . . . .
H6 H 0.8295 0.4953 0.4551 0.059 Uiso 1 1 calc R . . . .
C7 C 0.9203(8) 0.3605(5) 0.3582(5) 0.0393(19) Uani 1 1 d . . . . .
C8 C 0.9007(12) 0.3165(6) 0.4122(6) 0.064(3) Uani 1 1 d . . . . .
H8 H 0.8308 0.3118 0.4272 0.077 Uiso 1 1 calc R . . . .
C9 C 0.9837(13) 0.2793(8) 0.4442(7) 0.080(4) Uani 1 1 d . . . . .
H9 H 0.9683 0.2481 0.4795 0.096 Uiso 1 1 calc R . . . .
C10 C 1.0884(13) 0.2881(8) 0.4244(7) 0.083(4) Uani 1 1 d . . . . .
H10 H 1.1459 0.2647 0.4483 0.100 Uiso 1 1 calc R . . . .
C11 C 1.1117(11) 0.3314(7) 0.3689(7) 0.073(3) Uani 1 1 d . . . . .
H11 H 1.1822 0.3358 0.3546 0.088 Uiso 1 1 calc R . . . .
C12 C 1.0271(9) 0.3673(6) 0.3360(5) 0.055(2) Uani 1 1 d . . . . .
H12 H 1.0403 0.3963 0.2987 0.065 Uiso 1 1 calc R . . . .
C13 C 0.8896(9) 0.5159(5) 0.3260(5) 0.040(2) Uani 1 1 d . . . . .
C14 C 1.0202(9) 0.5590(6) 0.3703(6) 0.055(2) Uani 1 1 d . . . . .
H14 H 1.0698 0.5299 0.3922 0.066 Uiso 1 1 calc R . . . .
C15 C 1.0775(11) 0.6465(6) 0.3819(6) 0.066(3) Uani 1 1 d . . . . .
H15 H 1.1658 0.6754 0.4102 0.079 Uiso 1 1 calc R . . . .
C16 C 1.0042(13) 0.6899(6) 0.3519(7) 0.071(3) Uani 1 1 d . . . . .
H16 H 1.0425 0.7482 0.3596 0.085 Uiso 1 1 calc R . . . .
C17 C 0.8744(12) 0.6474(6) 0.3106(6) 0.063(3) Uani 1 1 d . . . . .
H17 H 0.8247 0.6776 0.2914 0.076 Uiso 1 1 calc R . . . .
C18 C 0.8148(9) 0.5602(5) 0.2965(5) 0.049(2) Uani 1 1 d . . . . .
H18 H 0.7264 0.5320 0.2679 0.059 Uiso 1 1 calc R . . . .
C19 C 0.6366(8) 0.1720(4) 0.2197(4) 0.0344(18) Uani 1 1 d . . . . .
C20 C 0.5503(9) 0.1223(5) 0.2476(5) 0.050(2) Uani 1 1 d . . . . .
H20 H 0.4739 0.1297 0.2427 0.060 Uiso 1 1 calc R . . . .
C21 C 0.5782(11) 0.0617(6) 0.2825(6) 0.065(3) Uani 1 1 d . . . . .
H21 H 0.5201 0.0285 0.3009 0.078 Uiso 1 1 calc R . . . .
C22 C 0.6918(12) 0.0501(6) 0.2905(7) 0.070(3) Uani 1 1 d . . . . .
H22 H 0.7100 0.0093 0.3141 0.084 Uiso 1 1 calc R . . . .
C23 C 0.7769(11) 0.0991(5) 0.2635(6) 0.059(3) Uani 1 1 d . . . . .
H23 H 0.8540 0.0920 0.2698 0.070 Uiso 1 1 calc R . . . .
C24 C 0.7505(8) 0.1591(5) 0.2268(5) 0.039(2) Uani 1 1 d . . . . .
C25 C 0.8392(8) 0.2081(5) 0.1964(5) 0.039(2) Uani 1 1 d . . . . .
C26 C 1.0058(9) 0.2411(6) 0.1638(6) 0.051(2) Uani 1 1 d . . . . .
C27 C 1.1204(10) 0.2466(7) 0.1567(6) 0.063(3) Uani 1 1 d . . . . .
H27 H 1.1640 0.2130 0.1754 0.075 Uiso 1 1 calc R . . . .
C28 C 1.1657(10) 0.3062(7) 0.1195(7) 0.070(3) Uani 1 1 d . . . . .
H28 H 1.2413 0.3116 0.1109 0.084 Uiso 1 1 calc R . . . .
C29 C 1.1018(10) 0.3583(5) 0.0945(6) 0.058(3) Uani 1 1 d . . . . .
H29 H 1.1368 0.3985 0.0708 0.070 Uiso 1 1 calc R . . . .
C30 C 0.9892(9) 0.3517(5) 0.1040(5) 0.045(2) Uani 1 1 d . . . . .
H30 H 0.9467 0.3864 0.0868 0.054 Uiso 1 1 calc R . . . .
C31 C 0.9404(8) 0.2923(5) 0.1398(5) 0.040(2) Uani 1 1 d . . . . .
C32 C 0.8412(8) 0.5017(5) 0.1288(5) 0.0364(19) Uani 1 1 d . . . . .
C33 C 0.9737(8) 0.5489(5) 0.1664(5) 0.043(2) Uani 1 1 d . . . . .
H33 H 1.0285 0.5264 0.1953 0.052 Uiso 1 1 calc R . . . .
C34 C 1.0207(10) 0.6304(6) 0.1592(6) 0.060(3) Uani 1 1 d . . . . .
H34 H 1.1089 0.6626 0.1839 0.072 Uiso 1 1 calc R . . . .
C35 C 0.9440(10) 0.6658(5) 0.1177(6) 0.056(3) Uani 1 1 d . . . . .
C36 C 0.8161(10) 0.6167(6) 0.0793(6) 0.056(3) Uani 1 1 d . . . . .
H36 H 0.7629 0.6392 0.0490 0.067 Uiso 1 1 calc R . . . .
C37 C 0.7618(9) 0.5348(5) 0.0834(5) 0.043(2) Uani 1 1 d . . . . .
H37 H 0.6740 0.5026 0.0563 0.051 Uiso 1 1 calc R . . . .
C38 C 0.9991(13) 0.7554(6) 0.1142(8) 0.092(4) Uani 1 1 d . . . . .
H38A H 0.9359 0.7656 0.0740 0.138 Uiso 1 1 calc GR . . . .
H38B H 1.0743 0.7639 0.1013 0.138 Uiso 1 1 calc GR . . . .
H38C H 1.0224 0.7940 0.1651 0.138 Uiso 1 1 calc GR . . . .
C39 C 0.4025(8) 0.1833(5) -0.0162(5) 0.041(2) Uani 1 1 d . . . . .
C40 C 0.3416(9) 0.1774(5) 0.0372(5) 0.046(2) Uani 1 1 d . . . . .
H40 H 0.3883 0.2074 0.0907 0.055 Uiso 1 1 calc R . . . .
C41 C 0.2111(10) 0.1272(6) 0.0121(7) 0.065(3) Uani 1 1 d . . . . .
H41 H 0.1703 0.1238 0.0483 0.078 Uiso 1 1 calc R . . . .
C42 C 0.1426(10) 0.0823(6) -0.0674(7) 0.068(3) Uani 1 1 d . . . . .
H42 H 0.0549 0.0494 -0.0853 0.082 Uiso 1 1 calc R . . . .
C43 C 0.2045(10) 0.0866(6) -0.1198(7) 0.065(3) Uani 1 1 d . . . . .
H43 H 0.1586 0.0555 -0.1731 0.078 Uiso 1 1 calc R . . . .
C44 C 0.3328(10) 0.1361(6) -0.0948(6) 0.059(3) Uani 1 1 d . . . . .
H44 H 0.3735 0.1379 -0.1311 0.070 Uiso 1 1 calc R . . . .
C45 C 0.6297(8) 0.1688(5) -0.0265(5) 0.040(2) Uani 1 1 d . . . . .
C46 C 0.6391(9) 0.1082(5) 0.0149(5) 0.050(2) Uani 1 1 d . . . . .
H46 H 0.6203 0.1109 0.0608 0.060 Uiso 1 1 calc R . . . .
C47 C 0.6764(11) 0.0441(6) -0.0121(6) 0.066(3) Uani 1 1 d . . . . .
H47 H 0.6803 0.0030 0.0146 0.079 Uiso 1 1 calc R . . . .
C48 C 0.7069(11) 0.0419(6) -0.0774(7) 0.068(3) Uani 1 1 d . . . . .
H48 H 0.7383 0.0017 -0.0933 0.082 Uiso 1 1 calc R . . . .
C49 C 0.6919(11) 0.0984(6) -0.1204(6) 0.064(3) Uani 1 1 d . . . . .
H49 H 0.7075 0.0940 -0.1674 0.077 Uiso 1 1 calc R . . . .
C50 C 0.6543(9) 0.1613(5) -0.0946(6) 0.053(2) Uani 1 1 d . . . . .
H50 H 0.6454 0.1996 -0.1241 0.064 Uiso 1 1 calc R . . . .
C51 C 0.5818(9) 0.3200(5) -0.0473(5) 0.043(2) Uani 1 1 d . . . . .
C52 C 0.4782(9) 0.3427(5) -0.0784(5) 0.049(2) Uani 1 1 d . . . . .
H52 H 0.4018 0.3178 -0.0708 0.059 Uiso 1 1 calc R . . . .
C53 C 0.4893(11) 0.4037(6) -0.1215(6) 0.064(3) Uani 1 1 d . . . . .
H53 H 0.4201 0.4191 -0.1424 0.077 Uiso 1 1 calc R . . . .
C54 C 0.6021(10) 0.4401(6) -0.1326(6) 0.056(3) Uani 1 1 d . . . . .
H54 H 0.6092 0.4804 -0.1610 0.068 Uiso 1 1 calc R . . . .
C55 C 0.7033(10) 0.4178(5) -0.1024(5) 0.053(2) Uani 1 1 d . . . . .
H55 H 0.7790 0.4427 -0.1106 0.064 Uiso 1 1 calc R . . . .
C56 C 0.6956(9) 0.3585(5) -0.0595(5) 0.045(2) Uani 1 1 d . . . . .
H56 H 0.7661 0.3442 -0.0388 0.054 Uiso 1 1 calc R . . . .
C57 C 0.3398(12) 0.1698(10) -0.3618(10) 0.079(3) Uani 0.5458 1 d . U P A 1
C58 C 0.2760(15) 0.1647(11) -0.3091(7) 0.079(3) Uani 0.5458 1 d G U P A 1
H58 H 0.3229 0.1827 -0.2544 0.095 Uiso 0.5458 1 calc R . P A 1
C59 C 0.1419(15) 0.1328(10) -0.3383(8) 0.080(3) Uani 0.5458 1 d G U P A 1
H59 H 0.0992 0.1294 -0.3031 0.097 Uiso 0.5458 1 calc R . P A 1
C60 C 0.0717(12) 0.1059(9) -0.4201(8) 0.082(3) Uani 0.5458 1 d G U P A 1
H60 H -0.0180 0.0845 -0.4396 0.098 Uiso 0.5458 1 calc R . P A 1
C61 C 0.1355(16) 0.1109(8) -0.4727(7) 0.081(3) Uani 0.5458 1 d G U P A 1
H61 H 0.0885 0.0929 -0.5275 0.098 Uiso 0.5458 1 calc R . P A 1
C62 C 0.2696(16) 0.1429(9) -0.4436(9) 0.080(3) Uani 0.5458 1 d G U P A 1
H62 H 0.3123 0.1463 -0.4788 0.096 Uiso 0.5458 1 calc R . P A 1
C63 C 0.5796(11) 0.1786(6) -0.3908(6) 0.063(3) Uani 1 1 d . . . . .
C64 C 0.5647(11) 0.1983(6) -0.4630(6) 0.067(3) Uani 1 1 d . . . . .
H64 H 0.5262 0.2365 -0.4751 0.080 Uiso 1 1 calc R . . . .
C65 C 0.6060(12) 0.1621(7) -0.5165(7) 0.077(3) Uani 1 1 d . . . . .
H65 H 0.5956 0.1758 -0.5645 0.092 Uiso 1 1 calc R . . . .
C66 C 0.6615(13) 0.1067(8) -0.4997(8) 0.090(4) Uani 1 1 d . . . . .
H66 H 0.6874 0.0815 -0.5370 0.108 Uiso 1 1 calc R . . . .
C67 C 0.6807(14) 0.0867(8) -0.4293(10) 0.102(4) Uani 1 1 d . . . . .
H67 H 0.7208 0.0491 -0.4184 0.122 Uiso 1 1 calc R . . . .
C68 C 0.6412(13) 0.1217(6) -0.3747(7) 0.081(3) Uani 1 1 d . . . . .
H68 H 0.6549 0.1081 -0.3265 0.097 Uiso 1 1 calc R . . . .
C69 C 0.5481(10) 0.3287(6) -0.3278(6) 0.052(2) Uani 1 1 d . . . . .
C70 C 0.4482(11) 0.3556(7) -0.3488(6) 0.068(3) Uani 1 1 d . . . . .
H70 H 0.3637 0.3176 -0.3631 0.082 Uiso 1 1 calc R . . . .
C71 C 0.4739(14) 0.4400(9) -0.3487(8) 0.088(4) Uani 1 1 d . . . . .
H71 H 0.4054 0.4573 -0.3646 0.105 Uiso 1 1 calc R . . . .
C72 C 0.5934(14) 0.4964(7) -0.3265(7) 0.079(4) Uani 1 1 d . . . . .
H72 H 0.6078 0.5528 -0.3256 0.094 Uiso 1 1 calc R . . . .
C73 C 0.6951(12) 0.4723(7) -0.3051(7) 0.075(3) Uani 1 1 d . . . . .
H73 H 0.7791 0.5113 -0.2899 0.090 Uiso 1 1 calc R . . . .
C74 C 0.6703(10) 0.3883(6) -0.3066(6) 0.062(3) Uani 1 1 d . . . . .
H74 H 0.7395 0.3714 -0.2925 0.074 Uiso 1 1 calc R . . . .
P4 P 1.1880(3) 0.06821(17) 0.28817(17) 0.0642(7) Uani 1 1 d D . . . .
F1 F 1.0631(9) 0.0509(7) 0.2141(6) 0.143(3) Uani 0.5 1 d D U P B 1
F2 F 1.1098(11) 0.0185(7) 0.3286(7) 0.139(3) Uani 0.5 1 d D U P B 1
F3 F 1.1833(12) 0.1534(5) 0.3225(6) 0.132(3) Uani 0.5 1 d D U P B 1
F4 F 1.3174(9) 0.0904(8) 0.3597(6) 0.150(3) Uani 0.5 1 d D U P B 1
F5 F 1.2039(12) -0.0089(6) 0.2449(7) 0.136(3) Uani 0.5 1 d D U P B 1
F6 F 1.2703(11) 0.1274(8) 0.2493(8) 0.131(3) Uani 0.5 1 d D U P B 1
F1A F 1.0523(8) 0.0722(8) 0.2708(8) 0.130(3) Uani 0.5 1 d D U P B 2
F6A F 1.1198(11) -0.0317(5) 0.2534(8) 0.140(3) Uani 0.5 1 d D U P B 2
F5A F 1.1845(13) 0.0829(8) 0.2075(5) 0.140(3) Uani 0.5 1 d D U P B 2
F2A F 1.1920(13) 0.0560(8) 0.3727(5) 0.134(3) Uani 0.5 1 d D U P B 2
F3A F 1.2540(11) 0.1658(5) 0.3285(6) 0.149(3) Uani 0.5 1 d D U P B 2
F4A F 1.3210(8) 0.0607(8) 0.3070(8) 0.129(3) Uani 0.5 1 d D U P B 2
C57A C 0.3763(15) 0.1672(12) -0.3421(13) 0.079(3) Uani 0.4542 1 d . U P A 2
C62A C 0.2941(19) 0.1189(11) -0.4196(11) 0.080(3) Uani 0.4542 1 d G U P A 2
H62A H 0.3279 0.1087 -0.4582 0.096 Uiso 0.4542 1 calc R . P A 2
C61A C 0.1613(18) 0.0858(10) -0.4395(8) 0.082(3) Uani 0.4542 1 d G U P A 2
H61A H 0.1063 0.0534 -0.4914 0.098 Uiso 0.4542 1 calc R . P A 2
C60A C 0.1108(15) 0.1009(11) -0.3819(10) 0.081(3) Uani 0.4542 1 d G U P A 2
H60A H 0.0220 0.0788 -0.3952 0.097 Uiso 0.4542 1 calc R . P A 2
C59A C 0.1930(19) 0.1492(12) -0.3044(10) 0.080(3) Uani 0.4542 1 d G U P A 2
H59A H 0.1592 0.1594 -0.2658 0.096 Uiso 0.4542 1 calc R . P A 2
C58A C 0.3258(18) 0.1823(13) -0.2845(10) 0.080(3) Uani 0.4542 1 d G U P A 2
H58A H 0.3808 0.2147 -0.2326 0.095 Uiso 0.4542 1 calc R . P A 2
P3A P 0.530(7) 0.233(3) -0.313(4) 0.067(5) Uani 0.4542 1 d . U P A 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 P1 2.517(2) . ?
Re1 P2 2.509(2) . ?
Re1 Cl1 2.406(2) . ?
Re1 O1 1.979(5) . ?
Re1 N1 2.146(6) . ?
Re1 N2 1.740(6) . ?
P1 C1 1.843(8) . ?
P1 C7 1.829(8) . ?
P1 C13 1.818(8) . ?
P2 C39 1.838(9) . ?
P2 C45 1.821(8) . ?
P2 C51 1.807(8) . ?
P3 C57 2.00(6) . ?
P3 C63 1.75(6) . ?
P3 C69 1.96(3) . ?
O1 C19 1.326(9) . ?
O2 C25 1.336(9) . ?
O2 C26 1.379(10) . ?
N1 C25 1.333(10) . ?
N1 C31 1.381(10) . ?
N2 C32 1.385(9) . ?
C1 C2 1.399(12) . ?
C1 C6 1.374(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.406(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.360(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.370(12) . ?
C7 C12 1.415(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.362(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(12) . ?
C13 C18 1.388(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.397(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.366(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(11) . ?
C19 C24 1.402(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(14) . ?
C22 H22 0.9300 . ?
C22 C23 1.367(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(11) . ?
C24 C25 1.438(11) . ?
C26 C27 1.371(12) . ?
C26 C31 1.387(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.393(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(11) . ?
C32 C33 1.394(11) . ?
C32 C37 1.382(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.360(13) . ?
C35 C36 1.359(13) . ?
C35 C38 1.498(12) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(11) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.377(11) . ?
C39 C44 1.379(12) . ?
C40 H40 0.9300 . ?
C40 C41 1.390(13) . ?
C41 H41 0.9300 . ?
C41 C42 1.381(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.369(15) . ?
C43 H43 0.9300 . ?
C43 C44 1.367(13) . ?
C44 H44 0.9300 . ?
C45 C46 1.400(11) . ?
C45 C50 1.361(11) . ?
C46 H46 0.9300 . ?
C46 C47 1.390(12) . ?
C47 H47 0.9300 . ?
C47 C48 1.349(14) . ?
C48 H48 0.9300 . ?
C48 C49 1.370(14) . ?
C49 H49 0.9300 . ?
C49 C50 1.367(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.386(12) . ?
C51 C56 1.399(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.412(12) . ?
C53 H53 0.9300 . ?
C53 C54 1.373(14) . ?
C54 H54 0.9300 . ?
C54 C55 1.355(13) . ?
C55 H55 0.9300 . ?
C55 C56 1.385(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 H58 0.9300 . ?
C58 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C61 1.3900 . ?
C61 H61 0.9300 . ?
C61 C62 1.3900 . ?
C62 H62 0.9300 . ?
C63 C64 1.393(14) . ?
C63 C68 1.412(14) . ?
C63 P3A 1.92(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.371(14) . ?
C65 H65 0.9300 . ?
C65 C66 1.344(15) . ?
C66 H66 0.9300 . ?
C66 C67 1.361(17) . ?
C67 H67 0.9300 . ?
C67 C68 1.361(16) . ?
C68 H68 0.9300 . ?
C69 C70 1.372(13) . ?
C69 C74 1.372(13) . ?
C69 P3A 1.68(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.392(15) . ?
C71 H71 0.9300 . ?
C71 C72 1.327(17) . ?
C72 H72 0.9300 . ?
C72 C73 1.360(15) . ?
C73 H73 0.9300 . ?
C73 C74 1.380(13) . ?
C74 H74 0.9300 . ?
P4 F1 1.576(7) . ?
P4 F2 1.501(7) . ?
P4 F3 1.530(7) . ?
P4 F4 1.566(7) . ?
P4 F5 1.533(7) . ?
P4 F6 1.586(7) . ?
P4 F1A 1.560(7) . ?
P4 F6A 1.579(7) . ?
P4 F5A 1.530(7) . ?
P4 F2A 1.585(7) . ?
P4 F3A 1.555(7) . ?
P4 F4A 1.553(7) . ?
C57A C62A 1.3900 . ?
C57A C58A 1.3900 . ?
C57A P3A 1.66(8) . ?
C62A H62A 0.9300 . ?
C62A C61A 1.3900 . ?
C61A H61A 0.9300 . ?
C61A C60A 1.3900 . ?
C60A H60A 0.9300 . ?
C60A C59A 1.3900 . ?
C59A H59A 0.9300 . ?
C59A C58A 1.3900 . ?
C58A H58A 0.9300 . ?

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
P2 Re1 P1 172.91(7) . . ?
Cl1 Re1 P1 88.85(7) . . ?
Cl1 Re1 P2 88.35(7) . . ?
O1 Re1 P1 85.34(16) . . ?
O1 Re1 P2 88.11(16) . . ?
O1 Re1 Cl1 89.02(15) . . ?
O1 Re1 N1 82.6(2) . . ?
N1 Re1 P1 91.84(17) . . ?
N1 Re1 P2 89.98(17) . . ?
N1 Re1 Cl1 171.47(17) . . ?
N2 Re1 P1 92.0(2) . . ?
N2 Re1 P2 94.6(2) . . ?
N2 Re1 Cl1 91.01(19) . . ?
N2 Re1 O1 177.3(2) . . ?
N2 Re1 N1 97.5(2) . . ?
C1 P1 Re1 118.0(3) . . ?
C7 P1 Re1 113.1(2) . . ?
C7 P1 C1 103.3(4) . . ?
C13 P1 Re1 111.0(3) . . ?
C13 P1 C1 102.8(4) . . ?
C13 P1 C7 107.6(4) . . ?
C39 P2 Re1 117.6(3) . . ?
C45 P2 Re1 116.6(3) . . ?
C45 P2 C39 101.3(4) . . ?
C51 P2 Re1 109.0(3) . . ?
C51 P2 C39 105.1(4) . . ?
C51 P2 C45 106.1(4) . . ?
C63 P3 C57 106(3) . . ?
C63 P3 C69 100(3) . . ?
C69 P3 C57 93(2) . . ?
C19 O1 Re1 138.3(5) . . ?
C25 O2 C26 105.2(6) . . ?
C25 N1 Re1 124.5(5) . . ?
C25 N1 C31 106.8(6) . . ?
C31 N1 Re1 128.5(5) . . ?
C32 N2 Re1 169.0(5) . . ?
C2 C1 P1 121.6(6) . . ?
C6 C1 P1 118.4(7) . . ?
C6 C1 C2 119.8(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(8) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(9) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(8) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(9) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.2(9) . . ?
C5 C6 H6 119.9 . . ?
C8 C7 P1 122.7(7) . . ?
C8 C7 C12 119.2(9) . . ?
C12 C7 P1 117.8(6) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(10) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(11) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(10) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.0(11) . . ?
C12 C11 H11 121.0 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(10) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 P1 123.9(7) . . ?
C14 C13 C18 119.9(8) . . ?
C18 C13 P1 116.2(7) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(10) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(10) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(9) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.5(10) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 118.7(9) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
O1 C19 C20 119.8(7) . . ?
O1 C19 C24 121.1(7) . . ?
C20 C19 C24 119.1(7) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(9) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(9) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(9) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(9) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C25 120.0(7) . . ?
C23 C24 C19 119.5(8) . . ?
C23 C24 C25 120.5(8) . . ?
O2 C25 C24 116.8(7) . . ?
N1 C25 O2 112.7(7) . . ?
N1 C25 C24 130.4(7) . . ?
O2 C26 C31 108.9(7) . . ?
C27 C26 O2 126.5(8) . . ?
C27 C26 C31 124.6(9) . . ?
C26 C27 H27 122.7 . . ?
C26 C27 C28 114.6(9) . . ?
C28 C27 H27 122.7 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.0(9) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(9) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118.1(8) . . ?
C31 C30 H30 121.0 . . ?
N1 C31 C26 106.3(7) . . ?
C30 C31 N1 134.4(8) . . ?
C30 C31 C26 119.2(7) . . ?
N2 C32 C33 121.5(7) . . ?
C37 C32 N2 117.9(7) . . ?
C37 C32 C33 120.5(7) . . ?
C32 C33 H33 121.3 . . ?
C34 C33 C32 117.5(8) . . ?
C34 C33 H33 121.3 . . ?
C33 C34 H34 118.4 . . ?
C35 C34 C33 123.2(9) . . ?
C35 C34 H34 118.4 . . ?
C34 C35 C38 121.0(10) . . ?
C36 C35 C34 117.5(8) . . ?
C36 C35 C38 121.4(9) . . ?
C35 C36 H36 118.6 . . ?
C35 C36 C37 122.8(9) . . ?
C37 C36 H36 118.6 . . ?
C32 C37 H37 120.8 . . ?
C36 C37 C32 118.4(8) . . ?
C36 C37 H37 120.8 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P2 122.9(7) . . ?
C40 C39 C44 118.8(8) . . ?
C44 C39 P2 118.2(7) . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(9) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(9) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(9) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(10) . . ?
C44 C43 H43 119.6 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.5(9) . . ?
C43 C44 H44 119.7 . . ?
C46 C45 P2 115.8(6) . . ?
C50 C45 P2 125.9(6) . . ?
C50 C45 C46 118.1(7) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.3(8) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(9) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.3(9) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(9) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 121.1(9) . . ?
C45 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C52 C51 P2 121.0(6) . . ?
C52 C51 C56 119.0(8) . . ?
C56 C51 P2 119.9(7) . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.7(9) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(9) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.3(9) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.0(9) . . ?
C56 C55 H55 119.5 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.0(9) . . ?
C55 C56 H56 120.0 . . ?
C58 C57 P3 117.4(19) . . ?
C58 C57 C62 120.0 . . ?
C62 C57 P3 122.6(19) . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C57 C62 H62 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 P3 128.6(16) . . ?
C64 C63 C68 117.2(10) . . ?
C64 C63 P3A 121.3(18) . . ?
C68 C63 P3 114.1(16) . . ?
C68 C63 P3A 121.3(18) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.8(10) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.1(11) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 119.3 . . ?
C65 C66 C67 121.3(11) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.1(12) . . ?
C68 C67 H67 119.9 . . ?
C63 C68 H68 119.8 . . ?
C67 C68 C63 120.4(12) . . ?
C67 C68 H68 119.8 . . ?
C70 C69 P3 125(2) . . ?
C70 C69 P3A 123(3) . . ?
C74 C69 P3 117(2) . . ?
C74 C69 C70 117.1(9) . . ?
C74 C69 P3A 119(3) . . ?
C69 C70 H70 120.2 . . ?
C69 C70 C71 119.6(11) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 119.1 . . ?
C72 C71 C70 121.8(11) . . ?
C72 C71 H71 119.1 . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.3(11) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 120.8 . . ?
C72 C73 C74 118.3(11) . . ?
C74 C73 H73 120.8 . . ?
C69 C74 C73 122.9(10) . . ?
C69 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
F1 P4 F6 88.4(4) . . ?
F2 P4 F1 91.9(4) . . ?
F2 P4 F3 95.8(4) . . ?
F2 P4 F4 92.0(4) . . ?
F2 P4 F5 94.2(4) . . ?
F2 P4 F6 175.4(6) . . ?
F3 P4 F1 88.2(4) . . ?
F3 P4 F4 90.4(4) . . ?
F3 P4 F5 169.9(6) . . ?
F3 P4 F6 79.7(6) . . ?
F4 P4 F1 176.0(5) . . ?
F4 P4 F6 87.7(4) . . ?
F5 P4 F1 90.2(4) . . ?
F5 P4 F4 90.6(4) . . ?
F5 P4 F6 90.4(4) . . ?
F1A P4 F6A 88.9(4) . . ?
F1A P4 F2A 89.2(4) . . ?
F6A P4 F2A 87.7(4) . . ?
F5A P4 F1A 90.2(4) . . ?
F5A P4 F6A 94.0(7) . . ?
F5A P4 F2A 178.2(5) . . ?
F5A P4 F3A 90.3(4) . . ?
F5A P4 F4A 91.8(4) . . ?
F3A P4 F1A 90.4(4) . . ?
F3A P4 F6A 175.6(6) . . ?
F3A P4 F2A 88.0(4) . . ?
F4A P4 F1A 177.3(5) . . ?
F4A P4 F6A 89.2(4) . . ?
F4A P4 F2A 89.0(4) . . ?
F4A P4 F3A 91.4(4) . . ?
C62A C57A C58A 120.0 . . ?
C62A C57A P3A 126(3) . . ?
C58A C57A P3A 112(3) . . ?
C57A C62A H62A 120.0 . . ?
C61A C62A C57A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C69 P3A C63 104(4) . . ?
C57A P3A C63 101(3) . . ?
C57A P3A C69 114(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O1 0.93 2.41 3.191(10) 141.7 .
C3 H3 F3 0.93 2.77 3.696(16) 175.6 1_455
C23 H23 O2 0.93 2.43 2.749(11) 100.2 .
C30 H30 N2 0.93 2.55 3.184(10) 126.0 .
C40 H40 Cl1 0.93 2.73 3.370(9) 127.2 .
C40 H40 O1 0.93 2.53 3.232(11) 132.5 .
C43 H43 F1 0.93 2.47 3.039(14) 119.5 2_655

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 P1 C1 C2 22.6(8) . . . . ?
Re1 P1 C1 C6 -161.5(6) . . . . ?
Re1 P1 C7 C8 -113.7(7) . . . . ?
Re1 P1 C7 C12 59.8(7) . . . . ?
Re1 P1 C13 C14 -120.7(7) . . . . ?
Re1 P1 C13 C18 61.2(6) . . . . ?
Re1 P2 C39 C40 -2.1(8) . . . . ?
Re1 P2 C39 C44 -179.0(6) . . . . ?
Re1 P2 C45 C46 55.0(8) . . . . ?
Re1 P2 C45 C50 -129.0(7) . . . . ?
Re1 P2 C51 C52 -102.1(7) . . . . ?
Re1 P2 C51 C56 73.8(7) . . . . ?
Re1 O1 C19 C20 164.1(6) . . . . ?
Re1 O1 C19 C24 -16.6(11) . . . . ?
Re1 N1 C25 O2 -175.7(5) . . . . ?
Re1 N1 C25 C24 7.9(12) . . . . ?
Re1 N1 C31 C26 173.4(6) . . . . ?
Re1 N1 C31 C30 -3.2(14) . . . . ?
Re1 N2 C32 C33 110(3) . . . . ?
Re1 N2 C32 C37 -69(3) . . . . ?
P1 Re1 N2 C32 -55(3) . . . . ?
P1 C1 C2 C3 175.5(7) . . . . ?
P1 C1 C6 C5 -176.8(7) . . . . ?
P1 C7 C8 C9 173.3(8) . . . . ?
P1 C7 C12 C11 -174.7(7) . . . . ?
P1 C13 C14 C15 178.9(7) . . . . ?
P1 C13 C18 C17 180.0(7) . . . . ?
P2 Re1 N2 C32 123(3) . . . . ?
P2 C39 C40 C41 -179.1(7) . . . . ?
P2 C39 C44 C43 179.2(8) . . . . ?
P2 C45 C46 C47 178.2(8) . . . . ?
P2 C45 C50 C49 -178.3(8) . . . . ?
P2 C51 C52 C53 176.1(7) . . . . ?
P2 C51 C56 C55 -176.4(6) . . . . ?
P3 C57 C58 C59 -179.5(14) . . . . ?
P3 C57 C62 C61 179.5(15) . . . . ?
P3 C63 C64 C65 -179(2) . . . . ?
P3 C63 C68 C67 179(2) . . . . ?
P3 C69 C70 C71 174(2) . . . . ?
P3 C69 C74 C73 -173(2) . . . . ?
Cl1 Re1 N2 C32 34(3) . . . . ?
O1 C19 C20 C21 -179.9(8) . . . . ?
O1 C19 C24 C23 178.7(8) . . . . ?
O1 C19 C24 C25 -1.0(12) . . . . ?
O2 C26 C27 C28 178.7(9) . . . . ?
O2 C26 C31 N1 3.4(10) . . . . ?
O2 C26 C31 C30 -179.3(8) . . . . ?
N1 Re1 N2 C32 -147(3) . . . . ?
N2 C32 C33 C34 -176.0(7) . . . . ?
N2 C32 C37 C36 175.9(7) . . . . ?
C1 P1 C7 C8 15.0(8) . . . . ?
C1 P1 C7 C12 -171.5(7) . . . . ?
C1 P1 C13 C14 112.3(7) . . . . ?
C1 P1 C13 C18 -65.8(7) . . . . ?
C1 C2 C3 C4 1.0(14) . . . . ?
C2 C1 C6 C5 -0.9(13) . . . . ?
C2 C3 C4 C5 -0.7(15) . . . . ?
C3 C4 C5 C6 -0.5(15) . . . . ?
C4 C5 C6 C1 1.2(15) . . . . ?
C6 C1 C2 C3 -0.3(13) . . . . ?
C7 P1 C1 C2 -103.0(7) . . . . ?
C7 P1 C1 C6 72.8(7) . . . . ?
C7 P1 C13 C14 3.6(8) . . . . ?
C7 P1 C13 C18 -174.5(6) . . . . ?
C7 C8 C9 C10 2.0(18) . . . . ?
C8 C7 C12 C11 -1.0(14) . . . . ?
C8 C9 C10 C11 -2.9(19) . . . . ?
C9 C10 C11 C12 1.7(18) . . . . ?
C10 C11 C12 C7 0.2(15) . . . . ?
C12 C7 C8 C9 -0.1(15) . . . . ?
C13 P1 C1 C2 145.0(7) . . . . ?
C13 P1 C1 C6 -39.1(8) . . . . ?
C13 P1 C7 C8 123.3(8) . . . . ?
C13 P1 C7 C12 -63.2(7) . . . . ?
C13 C14 C15 C16 2.1(14) . . . . ?
C14 C13 C18 C17 1.7(12) . . . . ?
C14 C15 C16 C17 0.2(15) . . . . ?
C15 C16 C17 C18 -1.5(15) . . . . ?
C16 C17 C18 C13 0.6(14) . . . . ?
C18 C13 C14 C15 -3.1(13) . . . . ?
C19 C20 C21 C22 0.2(15) . . . . ?
C19 C24 C25 O2 -172.8(7) . . . . ?
C19 C24 C25 N1 3.5(14) . . . . ?
C20 C19 C24 C23 -2.1(12) . . . . ?
C20 C19 C24 C25 178.3(7) . . . . ?
C20 C21 C22 C23 0.0(16) . . . . ?
C21 C22 C23 C24 -1.3(16) . . . . ?
C22 C23 C24 C19 2.3(14) . . . . ?
C22 C23 C24 C25 -178.0(9) . . . . ?
C23 C24 C25 O2 7.5(12) . . . . ?
C23 C24 C25 N1 -176.2(8) . . . . ?
C24 C19 C20 C21 0.8(13) . . . . ?
C25 O2 C26 C27 175.4(10) . . . . ?
C25 O2 C26 C31 -3.3(9) . . . . ?
C25 N1 C31 C26 -2.2(9) . . . . ?
C25 N1 C31 C30 -178.9(10) . . . . ?
C26 O2 C25 N1 1.9(9) . . . . ?
C26 O2 C25 C24 178.8(7) . . . . ?
C26 C27 C28 C29 2.5(16) . . . . ?
C27 C26 C31 N1 -175.3(9) . . . . ?
C27 C26 C31 C30 2.0(15) . . . . ?
C27 C28 C29 C30 -1.5(17) . . . . ?
C28 C29 C30 C31 0.6(14) . . . . ?
C29 C30 C31 N1 175.6(9) . . . . ?
C29 C30 C31 C26 -0.8(13) . . . . ?
C31 N1 C25 O2 0.2(9) . . . . ?
C31 N1 C25 C24 -176.2(8) . . . . ?
C31 C26 C27 C28 -2.8(15) . . . . ?
C32 C33 C34 C35 0.1(14) . . . . ?
C33 C32 C37 C36 -2.8(11) . . . . ?
C33 C34 C35 C36 -2.6(15) . . . . ?
C33 C34 C35 C38 177.8(9) . . . . ?
C34 C35 C36 C37 2.4(15) . . . . ?
C35 C36 C37 C32 0.2(13) . . . . ?
C37 C32 C33 C34 2.6(12) . . . . ?
C38 C35 C36 C37 -178.0(9) . . . . ?
C39 P2 C45 C46 -73.9(8) . . . . ?
C39 P2 C45 C50 102.1(8) . . . . ?
C39 P2 C51 C52 24.8(8) . . . . ?
C39 P2 C51 C56 -159.2(7) . . . . ?
C39 C40 C41 C42 0.5(14) . . . . ?
C40 C39 C44 C43 2.2(14) . . . . ?
C40 C41 C42 C43 1.3(15) . . . . ?
C41 C42 C43 C44 -1.3(16) . . . . ?
C42 C43 C44 C39 -0.5(16) . . . . ?
C44 C39 C40 C41 -2.2(13) . . . . ?
C45 P2 C39 C40 126.1(7) . . . . ?
C45 P2 C39 C44 -50.7(8) . . . . ?
C45 P2 C51 C52 131.6(7) . . . . ?
C45 P2 C51 C56 -52.4(8) . . . . ?
C45 C46 C47 C48 1.8(16) . . . . ?
C46 C45 C50 C49 -2.5(14) . . . . ?
C46 C47 C48 C49 -4.9(17) . . . . ?
C47 C48 C49 C50 4.4(18) . . . . ?
C48 C49 C50 C45 -0.6(16) . . . . ?
C50 C45 C46 C47 1.9(14) . . . . ?
C51 P2 C39 C40 -123.5(7) . . . . ?
C51 P2 C39 C44 59.6(7) . . . . ?
C51 P2 C45 C46 176.6(7) . . . . ?
C51 P2 C45 C50 -7.5(9) . . . . ?
C51 C52 C53 C54 0.1(14) . . . . ?
C52 C51 C56 C55 -0.4(12) . . . . ?
C52 C53 C54 C55 0.1(15) . . . . ?
C53 C54 C55 C56 -0.4(14) . . . . ?
C54 C55 C56 C51 0.5(13) . . . . ?
C56 C51 C52 C53 0.1(13) . . . . ?
C57 P3 C63 C64 66(2) . . . . ?
C57 P3 C63 C68 -114.9(18) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C63 C64 C65 C66 0.1(18) . . . . ?
C64 C63 C68 C67 -1.6(17) . . . . ?
C64 C65 C66 C67 -1(2) . . . . ?
C65 C66 C67 C68 1(2) . . . . ?
C66 C67 C68 C63 0(2) . . . . ?
C68 C63 C64 C65 1.4(16) . . . . ?
C69 P3 C63 C64 -30(4) . . . . ?
C69 P3 C63 C68 149.4(16) . . . . ?
C69 C70 C71 C72 -1.9(18) . . . . ?
C70 C69 C74 C73 0.5(15) . . . . ?
C70 C69 P3A C63 119(3) . . . . ?
C70 C69 P3A C57A 11(5) . . . . ?
C70 C71 C72 C73 1.8(19) . . . . ?
C71 C72 C73 C74 -0.5(17) . . . . ?
C72 C73 C74 C69 -0.6(16) . . . . ?
C74 C69 C70 C71 0.8(15) . . . . ?
C74 C69 P3A C63 -71(3) . . . . ?
C74 C69 P3A C57A -180(3) . . . . ?
C57A C62A C61A C60A 0.0 . . . . ?
C62A C57A C58A C59A 0.0 . . . . ?
C62A C57A P3A C63 -30(3) . . . . ?
C62A C57A P3A C69 81(4) . . . . ?
C62A C61A C60A C59A 0.0 . . . . ?
C61A C60A C59A C58A 0.0 . . . . ?
C60A C59A C58A C57A 0.0 . . . . ?
C58A C57A C62A C61A 0.0 . . . . ?
C58A C57A P3A C63 166.8(15) . . . . ?
C58A C57A P3A C69 -82(4) . . . . ?
P3A C63 C64 C65 177(3) . . . . ?
P3A C63 C68 C67 -177(3) . . . . ?
P3A C69 C70 C71 171(3) . . . . ?
P3A C69 C74 C73 -170(3) . . . . ?
P3A C57A C62A C61A -162(3) . . . . ?
P3A C57A C58A C59A 164(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_ren416a
_database_code_depnum_ccdc_archive 'CCDC 1422187'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H45 Br N2 O P2 Re S, F6 P'
_chemical_formula_sum            'C56 H45 Br F6 N2 O P3 Re S'
_chemical_formula_weight         1267.02

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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1934(5)
_cell_length_b                   11.6623(3)
_cell_length_c                   36.0446(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.283(4)
_cell_angle_gamma                90.00
_cell_volume                     5124.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9216
_cell_measurement_theta_min      3.6560
_cell_measurement_theta_max      28.8130

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.38782
_exptl_crystal_size_mid          0.07788
_exptl_crystal_size_min          0.05217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    3.350
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;CrysAlis RED, (2005)
;
_exptl_absorpt_correction_T_min  0.56231
_exptl_absorpt_correction_T_max  1.00000

_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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33339
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8996
_reflns_number_gt                7734
_reflns_threshold_expression     >2sigma(I)

#========================================================================== 
#
# REFINEMENT DATA

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material  
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0001P)²+20.9565P] 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_extinction_coef       ?
_refine_ls_number_reflns         8996
_refine_ls_number_parameters     641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_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 0.734934(19) 0.76545(2) 0.149931(7) 0.02590(8) Uani 1 1 d . . .
Br1 Br 0.70268(5) 0.57222(6) 0.181613(19) 0.03729(17) Uani 1 1 d . . .
S1 S 0.91225(16) 1.11365(16) 0.12631(6) 0.0516(5) Uani 1 1 d . . .
N1 N 0.8012(4) 0.9263(4) 0.13069(14) 0.0315(12) Uani 1 1 d . . .
N2 N 0.6184(4) 0.7492(4) 0.12279(13) 0.0280(11) Uani 1 1 d . . .
O1 O 0.8627(3) 0.7731(4) 0.18488(12) 0.0352(10) Uani 1 1 d . . .
P1 P 0.84904(13) 0.65924(14) 0.10389(5) 0.0293(4) Uani 1 1 d . . .
P2 P 0.62094(13) 0.87170(14) 0.19602(5) 0.0286(4) Uani 1 1 d . . .
P3 P 0.6617(2) 0.67006(19) 0.43329(6) 0.0586(6) Uani 1 1 d . . .
C1 C 0.9486(5) 0.5515(6) 0.1195(2) 0.0389(17) Uani 1 1 d . . .
C2 C 0.9884(6) 0.5450(7) 0.1551(2) 0.059(2) Uani 1 1 d . . .
H2 H 0.9618 0.5943 0.1730 0.071 Uiso 1 1 calc R . .
C3 C 1.0696(8) 0.4638(9) 0.1646(3) 0.086(3) Uani 1 1 d . . .
H3 H 1.0976 0.4585 0.1888 0.103 Uiso 1 1 calc R . .
C4 C 1.1065(8) 0.3920(9) 0.1370(4) 0.091(4) Uani 1 1 d . . .
H4 H 1.1596 0.3375 0.1431 0.109 Uiso 1 1 calc R . .
C5 C 1.0692(7) 0.3977(8) 0.1018(3) 0.079(3) Uani 1 1 d . . .
H5 H 1.0959 0.3480 0.0840 0.095 Uiso 1 1 calc R . .
C6 C 0.9908(6) 0.4780(7) 0.0925(2) 0.060(2) Uani 1 1 d . . .
H6 H 0.9655 0.4836 0.0681 0.072 Uiso 1 1 calc R . .
C7 C 0.9364(5) 0.7538(6) 0.07646(18) 0.0342(15) Uani 1 1 d . . .
C8 C 1.0109(5) 0.8188(6) 0.0972(2) 0.0458(18) Uani 1 1 d . . .
H8 H 1.0158 0.8089 0.1227 0.055 Uiso 1 1 calc R . .
C9 C 1.0775(6) 0.8977(7) 0.0803(3) 0.055(2) Uani 1 1 d . . .
H9 H 1.1268 0.9415 0.0944 0.066 Uiso 1 1 calc R . .
C10 C 1.0705(7) 0.9108(8) 0.0429(3) 0.069(3) Uani 1 1 d . . .
H10 H 1.1140 0.9656 0.0316 0.083 Uiso 1 1 calc R . .
C11 C 1.0014(7) 0.8458(9) 0.0216(2) 0.070(3) Uani 1 1 d . . .
H11 H 0.9992 0.8546 -0.0041 0.084 Uiso 1 1 calc R . .
C12 C 0.9336(5) 0.7658(7) 0.0384(2) 0.051(2) Uani 1 1 d . . .
H12 H 0.8866 0.7206 0.0240 0.061 Uiso 1 1 calc R . .
C13 C 0.7583(5) 0.5783(6) 0.07328(19) 0.0355(16) Uani 1 1 d . . .
C14 C 0.7328(6) 0.4645(6) 0.0833(2) 0.0446(18) Uani 1 1 d . . .
H14 H 0.7635 0.4332 0.1048 0.053 Uiso 1 1 calc R . .
C15 C 0.6632(6) 0.3998(7) 0.0615(3) 0.058(2) Uani 1 1 d . . .
H15 H 0.6459 0.3255 0.0688 0.070 Uiso 1 1 calc R . .
C16 C 0.6189(7) 0.4430(9) 0.0294(3) 0.069(3) Uani 1 1 d . . .
H16 H 0.5738 0.3974 0.0143 0.082 Uiso 1 1 calc R . .
C17 C 0.6410(6) 0.5546(8) 0.0192(2) 0.061(2) Uani 1 1 d . . .
H17 H 0.6104 0.5844 -0.0026 0.073 Uiso 1 1 calc R . .
C18 C 0.7088(5) 0.6221(7) 0.0414(2) 0.0457(18) Uani 1 1 d . . .
H18 H 0.7213 0.6980 0.0349 0.055 Uiso 1 1 calc R . .
C19 C 0.9252(5) 0.8557(6) 0.19988(18) 0.0347(16) Uani 1 1 d . . .
C20 C 0.9891(5) 0.8302(6) 0.2314(2) 0.0460(19) Uani 1 1 d . . .
H20 H 0.9874 0.7568 0.2415 0.055 Uiso 1 1 calc R . .
C21 C 1.0543(6) 0.9127(7) 0.2477(2) 0.055(2) Uani 1 1 d . . .
H21 H 1.0973 0.8948 0.2685 0.066 Uiso 1 1 calc R . .
C22 C 1.0566(6) 1.0216(7) 0.2333(2) 0.059(2) Uani 1 1 d . . .
H22 H 1.0993 1.0779 0.2448 0.071 Uiso 1 1 calc R . .
C23 C 0.9957(6) 1.0473(6) 0.2020(2) 0.052(2) Uani 1 1 d . . .
H23 H 0.9981 1.1213 0.1923 0.062 Uiso 1 1 calc R . .
C24 C 0.9302(5) 0.9647(6) 0.18413(19) 0.0363(16) Uani 1 1 d . . .
C25 C 0.8736(5) 0.9900(5) 0.14918(18) 0.0332(15) Uani 1 1 d . . .
C26 C 0.8258(6) 1.0797(6) 0.0899(2) 0.0447(18) Uani 1 1 d . . .
C27 C 0.8057(7) 1.1424(7) 0.0582(2) 0.058(2) Uani 1 1 d . . .
H27 H 0.8413 1.2118 0.0545 0.070 Uiso 1 1 calc R . .
C28 C 0.7332(8) 1.1018(8) 0.0321(2) 0.066(3) Uani 1 1 d . . .
H28 H 0.7180 1.1445 0.0109 0.079 Uiso 1 1 calc R . .
C29 C 0.6810(7) 0.9952(7) 0.0373(2) 0.054(2) Uani 1 1 d . . .
H29 H 0.6326 0.9670 0.0192 0.065 Uiso 1 1 calc R . .
C30 C 0.7019(5) 0.9333(6) 0.06909(19) 0.0403(17) Uani 1 1 d . . .
H30 H 0.6677 0.8629 0.0724 0.048 Uiso 1 1 calc R . .
C31 C 0.7732(5) 0.9746(5) 0.09626(18) 0.0347(16) Uani 1 1 d . . .
C32 C 0.5198(5) 0.7202(5) 0.10490(16) 0.0290(14) Uani 1 1 d . . .
C33 C 0.4530(5) 0.8043(6) 0.08891(18) 0.0360(16) Uani 1 1 d . . .
H33 H 0.4734 0.8812 0.0899 0.043 Uiso 1 1 calc R . .
C34 C 0.3566(5) 0.7717(6) 0.07174(19) 0.0429(17) Uani 1 1 d . . .
H34 H 0.3112 0.8275 0.0612 0.052 Uiso 1 1 calc R . .
C35 C 0.3248(5) 0.6579(6) 0.0697(2) 0.0437(18) Uani 1 1 d . . .
C36 C 0.3928(5) 0.5764(6) 0.0860(2) 0.0473(19) Uani 1 1 d . . .
H36 H 0.3728 0.4995 0.0849 0.057 Uiso 1 1 calc R . .
C37 C 0.4896(5) 0.6070(6) 0.1038(2) 0.0408(17) Uani 1 1 d . . .
H37 H 0.5339 0.5514 0.1150 0.049 Uiso 1 1 calc R . .
C38 C 0.2180(6) 0.6238(7) 0.0506(3) 0.067(3) Uani 1 1 d . . .
H38A H 0.2219 0.5451 0.0430 0.100 Uiso 1 1 calc R . .
H38B H 0.2055 0.6715 0.0292 0.100 Uiso 1 1 calc R . .
H38C H 0.1588 0.6334 0.0674 0.100 Uiso 1 1 calc R . .
C39 C 0.4749(5) 0.8468(6) 0.18736(18) 0.0359(16) Uani 1 1 d . . .
C40 C 0.3995(6) 0.9314(7) 0.1800(2) 0.056(2) Uani 1 1 d . . .
H40 H 0.4219 1.0076 0.1796 0.068 Uiso 1 1 calc R . .
C41 C 0.2899(7) 0.9045(9) 0.1730(3) 0.077(3) Uani 1 1 d . . .
H41 H 0.2396 0.9625 0.1677 0.092 Uiso 1 1 calc R . .
C42 C 0.2562(7) 0.7935(9) 0.1740(2) 0.070(3) Uani 1 1 d . . .
H42 H 0.1829 0.7757 0.1692 0.085 Uiso 1 1 calc R . .
C43 C 0.3296(6) 0.7079(7) 0.1819(2) 0.058(2) Uani 1 1 d . . .
H43 H 0.3061 0.6322 0.1829 0.070 Uiso 1 1 calc R . .
C44 C 0.4380(5) 0.7338(7) 0.1884(2) 0.0477(18) Uani 1 1 d . . .
H44 H 0.4876 0.6751 0.1936 0.057 Uiso 1 1 calc R . .
C45 C 0.6427(5) 1.0251(5) 0.19307(18) 0.0339(16) Uani 1 1 d . . .
C46 C 0.6965(6) 1.0846(6) 0.2210(2) 0.052(2) Uani 1 1 d . . .
H46 H 0.7168 1.0473 0.2429 0.063 Uiso 1 1 calc R . .
C47 C 0.7205(8) 1.1988(7) 0.2166(3) 0.074(3) Uani 1 1 d . . .
H47 H 0.7554 1.2387 0.2358 0.088 Uiso 1 1 calc R . .
C48 C 0.6936(8) 1.2543(7) 0.1844(4) 0.087(3) Uani 1 1 d . . .
H48 H 0.7110 1.3315 0.1816 0.104 Uiso 1 1 calc R . .
C49 C 0.6405(8) 1.1961(7) 0.1558(3) 0.071(3) Uani 1 1 d . . .
H49 H 0.6220 1.2341 0.1338 0.085 Uiso 1 1 calc R . .
C50 C 0.6152(6) 1.0822(6) 0.1598(2) 0.0451(18) Uani 1 1 d . . .
H50 H 0.5798 1.0428 0.1406 0.054 Uiso 1 1 calc R . .
C51 C 0.6333(5) 0.8400(6) 0.24526(17) 0.0326(15) Uani 1 1 d . . .
C52 C 0.7061(5) 0.7617(6) 0.25950(18) 0.0405(16) Uani 1 1 d . . .
H52 H 0.7545 0.7247 0.2439 0.049 Uiso 1 1 calc R . .
C53 C 0.7078(7) 0.7374(8) 0.2971(2) 0.060(2) Uani 1 1 d . . .
H53 H 0.7570 0.6835 0.3067 0.072 Uiso 1 1 calc R . .
C54 C 0.6373(7) 0.7924(8) 0.3204(2) 0.063(2) Uani 1 1 d . . .
H54 H 0.6384 0.7756 0.3456 0.075 Uiso 1 1 calc R . .
C55 C 0.5657(7) 0.8717(8) 0.3063(2) 0.061(2) Uani 1 1 d . . .
H55 H 0.5189 0.9099 0.3221 0.073 Uiso 1 1 calc R . .
C56 C 0.5618(6) 0.8957(7) 0.2692(2) 0.0476(19) Uani 1 1 d . . .
H56 H 0.5117 0.9490 0.2598 0.057 Uiso 1 1 calc R . .
F1 F 0.7379(7) 0.6465(7) 0.4007(2) 0.154(3) Uani 1 1 d . . .
F2 F 0.5654(7) 0.6354(9) 0.4081(2) 0.185(4) Uani 1 1 d . . .
F3 F 0.7577(7) 0.6990(9) 0.4587(2) 0.193(4) Uani 1 1 d . . .
F4 F 0.5853(6) 0.6965(6) 0.4665(2) 0.141(3) Uani 1 1 d . . .
F5 F 0.6713(7) 0.5442(5) 0.44665(19) 0.141(3) Uani 1 1 d . . .
F6 F 0.6520(9) 0.7925(6) 0.4189(2) 0.188(4) Uani 1 1 d . . .


_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 N2 1.717(5) . ?
Re1 O1 1.984(4) . ?
Re1 N1 2.163(5) . ?
Re1 P1 2.5155(17) . ?
Re1 P2 2.5160(16) . ?
Re1 Br1 2.5607(7) . ?
S1 C26 1.710(8) . ?
S1 C25 1.732(6) . ?
N1 C25 1.322(8) . ?
N1 C31 1.398(8) . ?
N2 C32 1.394(7) . ?
O1 C19 1.336(7) . ?
P1 C13 1.811(7) . ?
P1 C1 1.827(6) . ?
P1 C7 1.838(6) . ?
P2 C45 1.812(6) . ?
P2 C51 1.816(6) . ?
P2 C39 1.824(7) . ?
P3 F3 1.508(7) . ?
P3 F6 1.522(6) . ?
P3 F2 1.523(7) . ?
P3 F1 1.540(7) . ?
P3 F5 1.548(6) . ?
P3 F4 1.562(7) . ?
C1 C2 1.362(10) . ?
C1 C6 1.403(10) . ?
C2 C3 1.407(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.338(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.377(9) . ?
C7 C8 1.387(9) . ?
C8 C9 1.379(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.357(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.359(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.382(9) . ?
C13 C14 1.412(9) . ?
C14 C15 1.369(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.394(9) . ?
C19 C20 1.396(9) . ?
C20 C21 1.371(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.453(9) . ?
C26 C27 1.376(10) . ?
C26 C31 1.404(9) . ?
C27 C28 1.359(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.410(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(9) . ?
C30 H30 0.9300 . ?
C32 C37 1.371(9) . ?
C32 C33 1.392(8) . ?
C33 C34 1.370(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(10) . ?
C35 C38 1.513(9) . ?
C36 C37 1.378(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.371(9) . ?
C39 C44 1.393(10) . ?
C40 C41 1.390(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.359(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.366(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(9) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.376(9) . ?
C45 C50 1.404(9) . ?
C46 C47 1.373(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.362(13) . ?
C47 H47 0.9300 . ?
C48 C49 1.383(13) . ?
C48 H48 0.9300 . ?
C49 C50 1.372(11) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.365(9) . ?
C51 C56 1.399(9) . ?
C52 C53 1.386(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.371(11) . ?
C53 H53 0.9300 . ?
C54 C55 1.361(11) . ?
C54 H54 0.9300 . ?
C55 C56 1.367(10) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?

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
N2 Re1 O1 174.1(2) . . ?
N2 Re1 N1 102.9(2) . . ?
O1 Re1 N1 82.58(18) . . ?
N2 Re1 P1 91.87(16) . . ?
O1 Re1 P1 90.16(13) . . ?
N1 Re1 P1 89.96(13) . . ?
N2 Re1 P2 88.18(16) . . ?
O1 Re1 P2 89.79(13) . . ?
N1 Re1 P2 90.03(13) . . ?
P1 Re1 P2 179.95(6) . . ?
N2 Re1 Br1 91.35(16) . . ?
O1 Re1 Br1 83.25(12) . . ?
N1 Re1 Br1 165.57(14) . . ?
P1 Re1 Br1 87.34(4) . . ?
P2 Re1 Br1 92.66(4) . . ?
C26 S1 C25 90.1(3) . . ?
C25 N1 C31 111.6(5) . . ?
C25 N1 Re1 125.1(4) . . ?
C31 N1 Re1 123.2(4) . . ?
C32 N2 Re1 170.0(4) . . ?
C19 O1 Re1 136.3(4) . . ?
C13 P1 C1 102.8(3) . . ?
C13 P1 C7 109.8(3) . . ?
C1 P1 C7 100.9(3) . . ?
C13 P1 Re1 108.6(2) . . ?
C1 P1 Re1 120.6(2) . . ?
C7 P1 Re1 113.3(2) . . ?
C45 P2 C51 104.4(3) . . ?
C45 P2 C39 106.9(3) . . ?
C51 P2 C39 101.2(3) . . ?
C45 P2 Re1 111.3(2) . . ?
C51 P2 Re1 120.7(2) . . ?
C39 P2 Re1 111.1(2) . . ?
F3 P3 F6 92.9(6) . . ?
F3 P3 F2 177.5(6) . . ?
F6 P3 F2 89.6(6) . . ?
F3 P3 F1 91.7(5) . . ?
F6 P3 F1 87.2(5) . . ?
F2 P3 F1 88.2(5) . . ?
F3 P3 F5 88.4(5) . . ?
F6 P3 F5 178.2(4) . . ?
F2 P3 F5 89.2(5) . . ?
F1 P3 F5 91.5(4) . . ?
F3 P3 F4 87.7(5) . . ?
F6 P3 F4 91.8(4) . . ?
F2 P3 F4 92.5(5) . . ?
F1 P3 F4 178.8(5) . . ?
F5 P3 F4 89.5(4) . . ?
C2 C1 C6 119.3(7) . . ?
C2 C1 P1 123.2(6) . . ?
C6 C1 P1 117.3(6) . . ?
C1 C2 C3 120.1(9) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 118.0(9) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C5 C4 C3 122.8(9) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 119.0(9) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 120.7(9) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C12 C7 C8 118.7(6) . . ?
C12 C7 P1 126.5(5) . . ?
C8 C7 P1 114.8(5) . . ?
C9 C8 C7 120.9(8) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 119.2(8) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 121.6(8) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 119.5(8) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 120.0(8) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C18 C13 C14 117.7(7) . . ?
C18 C13 P1 124.3(5) . . ?
C14 C13 P1 118.0(5) . . ?
C15 C14 C13 120.6(8) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.8(8) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.9(8) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 119.9(8) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 121.0(8) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
O1 C19 C24 121.5(6) . . ?
O1 C19 C20 118.6(6) . . ?
C24 C19 C20 119.8(6) . . ?
C21 C20 C19 120.4(7) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.4(7) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.9(7) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.4(7) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 118.1(6) . . ?
C19 C24 C25 120.9(6) . . ?
C23 C24 C25 120.9(6) . . ?
N1 C25 C24 128.5(6) . . ?
N1 C25 S1 114.4(5) . . ?
C24 C25 S1 116.9(5) . . ?
C27 C26 C31 121.7(7) . . ?
C27 C26 S1 127.6(6) . . ?
C31 C26 S1 110.7(5) . . ?
C28 C27 C26 119.3(8) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.4(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.7(8) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.7(7) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 N1 128.8(6) . . ?
C30 C31 C26 118.1(6) . . ?
N1 C31 C26 113.1(6) . . ?
C37 C32 C33 120.9(6) . . ?
C37 C32 N2 118.4(6) . . ?
C33 C32 N2 120.8(6) . . ?
C34 C33 C32 118.6(6) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 121.8(6) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C34 118.2(6) . . ?
C36 C35 C38 121.0(7) . . ?
C34 C35 C38 120.9(7) . . ?
C37 C36 C35 121.2(7) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C32 C37 C36 119.3(6) . . ?
C32 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 118.0(7) . . ?
C40 C39 P2 124.5(6) . . ?
C44 C39 P2 117.5(5) . . ?
C39 C40 C41 120.7(8) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 120.1(8) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.2(8) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C44 120.0(8) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 121.0(7) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C46 C45 C50 119.0(7) . . ?
C46 C45 P2 121.5(6) . . ?
C50 C45 P2 119.1(5) . . ?
C47 C46 C45 120.3(8) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C46 120.8(9) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 120.1(8) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 119.9(8) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C45 120.0(8) . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C52 C51 C56 119.2(6) . . ?
C52 C51 P2 122.9(5) . . ?
C56 C51 P2 117.9(5) . . ?
C51 C52 C53 120.0(7) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.4(8) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C53 119.7(7) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.8(8) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 119.9(7) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O1 0.93 2.45 3.263(10) 145.8 .
C23 H23 S1 0.93 2.58 2.991(9) 107.3 .
C30 H30 N2 0.93 2.34 3.079(8) 136.3 .
C36 H36 F6 0.93 2.44 3.360(10) 171.9 2_645
C44 H44 Br1 0.93 2.92 3.750(7) 148.6 .
C48 H48 Br1 0.93 2.81 3.710(8) 163.4 1_565
C52 H52 Br1 0.93 2.92 3.573(7) 128.1 .
C52 H52 O1 0.93 2.59 3.336(8) 137.4 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.193
_refine_diff_density_min         -2.387
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_ren449
_database_code_depnum_ccdc_archive 'CCDC 1422188'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H45 Cl N2 O P2 Re S, F6 P'
_chemical_formula_sum            'C56 H45 Cl F6 N2 O P3 Re S'
_chemical_formula_weight         1222.56

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2050(4)
_cell_length_b                   11.5341(5)
_cell_length_c                   36.2386(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.344(3)
_cell_angle_gamma                90.00
_cell_volume                     5100.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293.0(2)
_cell_measurement_reflns_used    9723
_cell_measurement_theta_min      3.5760
_cell_measurement_theta_max      28.5270

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15942
_exptl_crystal_size_mid          0.06400
_exptl_crystal_size_min          0.03823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_absorpt_coefficient_mu    2.635
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;CrysAlis RED, (2005)
;
_exptl_absorpt_correction_T_min  0.42004
_exptl_absorpt_correction_T_max  1.00000

_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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33240
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8965
_reflns_number_gt                6738
_reflns_threshold_expression     >2sigma(I)

#========================================================================== 
#
# REFINEMENT DATA

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material  
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0325P)²+67.2566P] 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_extinction_coef       ?
_refine_ls_number_reflns         8965
_refine_ls_number_parameters     641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1525
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.76575(3) 0.73582(3) 0.850346(11) 0.02816(14) Uani 1 1 d . . .
O1 O 0.6362(6) 0.7287(6) 0.81553(19) 0.0379(18) Uani 1 1 d . . .
N1 N 0.7002(7) 0.5733(7) 0.8696(2) 0.035(2) Uani 1 1 d . . .
N2 N 0.8835(7) 0.7501(7) 0.8777(2) 0.032(2) Uani 1 1 d . . .
S1 S 0.5880(3) 0.3840(3) 0.87380(11) 0.0574(9) Uani 1 1 d . . .
P1 P 0.6523(2) 0.8439(2) 0.89604(8) 0.0306(6) Uani 1 1 d . . .
P2 P 0.8790(2) 0.6278(2) 0.80467(8) 0.0294(6) Uani 1 1 d . . .
Cl1 Cl 0.7964(2) 0.9194(2) 0.82063(8) 0.0405(7) Uani 1 1 d . . .
C1 C 0.7438(9) 0.9257(10) 0.9262(3) 0.040(3) Uani 1 1 d . . .
C2 C 0.7930(9) 0.8822(11) 0.9582(3) 0.046(3) Uani 1 1 d . . .
H2 H 0.7805 0.8055 0.9648 0.055 Uiso 1 1 calc R . .
C3 C 0.8603(11) 0.9501(14) 0.9805(4) 0.061(4) Uani 1 1 d . . .
H3 H 0.8900 0.9204 1.0024 0.073 Uiso 1 1 calc R . .
C4 C 0.8827(11) 1.0609(15) 0.9701(4) 0.068(4) Uani 1 1 d . . .
H4 H 0.9274 1.1074 0.9850 0.082 Uiso 1 1 calc R . .
C5 C 0.8399(11) 1.1037(11) 0.9379(4) 0.059(4) Uani 1 1 d . . .
H5 H 0.8587 1.1779 0.9303 0.071 Uiso 1 1 calc R . .
C6 C 0.7690(9) 1.0381(10) 0.9165(3) 0.044(3) Uani 1 1 d . . .
H6 H 0.7376 1.0700 0.8951 0.053 Uiso 1 1 calc R . .
C7 C 0.5543(9) 0.9508(10) 0.8805(3) 0.041(3) Uani 1 1 d . . .
C8 C 0.5096(10) 1.0264(11) 0.9070(4) 0.058(4) Uani 1 1 d . . .
H8 H 0.5340 1.0220 0.9314 0.070 Uiso 1 1 calc R . .
C9 C 0.4311(12) 1.1057(14) 0.8971(5) 0.080(5) Uani 1 1 d . . .
H9 H 0.4024 1.1543 0.9149 0.096 Uiso 1 1 calc R . .
C10 C 0.3948(13) 1.1144(16) 0.8618(6) 0.093(6) Uani 1 1 d . . .
H10 H 0.3415 1.1690 0.8555 0.112 Uiso 1 1 calc R . .
C11 C 0.4364(13) 1.0425(17) 0.8348(5) 0.091(6) Uani 1 1 d . . .
H11 H 0.4115 1.0486 0.8104 0.109 Uiso 1 1 calc R . .
C12 C 0.5162(10) 0.9608(12) 0.8448(4) 0.059(4) Uani 1 1 d . . .
H12 H 0.5441 0.9122 0.8269 0.070 Uiso 1 1 calc R . .
C13 C 0.5639(8) 0.7471(10) 0.9234(3) 0.038(3) Uani 1 1 d . . .
C14 C 0.5671(10) 0.7381(12) 0.9611(3) 0.052(3) Uani 1 1 d . . .
H14 H 0.6130 0.7853 0.9754 0.062 Uiso 1 1 calc R . .
C15 C 0.4999(12) 0.6564(14) 0.9774(4) 0.070(4) Uani 1 1 d . . .
H15 H 0.5025 0.6475 1.0030 0.084 Uiso 1 1 calc R . .
C16 C 0.4303(11) 0.5892(13) 0.9567(5) 0.067(4) Uani 1 1 d . . .
H16 H 0.3877 0.5332 0.9680 0.080 Uiso 1 1 calc R . .
C17 C 0.4229(10) 0.6038(11) 0.9191(4) 0.060(4) Uani 1 1 d . . .
H17 H 0.3728 0.5604 0.9052 0.072 Uiso 1 1 calc R . .
C18 C 0.4891(10) 0.6821(12) 0.9022(4) 0.053(3) Uani 1 1 d . . .
H18 H 0.4843 0.6920 0.8767 0.063 Uiso 1 1 calc R . .
C19 C 0.5756(8) 0.6458(10) 0.8006(3) 0.033(3) Uani 1 1 d . . .
C20 C 0.5112(10) 0.6716(12) 0.7694(3) 0.051(3) Uani 1 1 d . . .
H20 H 0.5126 0.7459 0.7594 0.061 Uiso 1 1 calc R . .
C21 C 0.4454(10) 0.5874(13) 0.7531(4) 0.060(4) Uani 1 1 d . . .
H21 H 0.4023 0.6048 0.7324 0.072 Uiso 1 1 calc R . .
C22 C 0.4442(12) 0.4780(14) 0.7680(5) 0.070(4) Uani 1 1 d . . .
H22 H 0.4011 0.4210 0.7567 0.084 Uiso 1 1 calc R . .
C23 C 0.5043(10) 0.4516(11) 0.7984(4) 0.053(3) Uani 1 1 d . . .
H23 H 0.5019 0.3768 0.8079 0.064 Uiso 1 1 calc R . .
C24 C 0.5712(9) 0.5362(10) 0.8161(3) 0.042(3) Uani 1 1 d . . .
C25 C 0.6257(9) 0.5084(10) 0.8505(3) 0.039(3) Uani 1 1 d . . .
C26 C 0.6737(10) 0.4197(10) 0.9099(3) 0.047(3) Uani 1 1 d . . .
C27 C 0.6936(13) 0.3551(13) 0.9422(4) 0.067(4) Uani 1 1 d . . .
H27 H 0.6589 0.2843 0.9458 0.081 Uiso 1 1 calc R . .
C28 C 0.7633(14) 0.3975(13) 0.9675(4) 0.070(5) Uani 1 1 d . . .
H28 H 0.7771 0.3550 0.9889 0.083 Uiso 1 1 calc R . .
C29 C 0.8165(12) 0.5035(13) 0.9630(4) 0.064(4) Uani 1 1 d . . .
H29 H 0.8648 0.5308 0.9812 0.077 Uiso 1 1 calc R . .
C30 C 0.7974(10) 0.5678(10) 0.9314(3) 0.043(3) Uani 1 1 d . . .
H30 H 0.8316 0.6391 0.9284 0.051 Uiso 1 1 calc R . .
C31 C 0.7265(10) 0.5251(10) 0.9040(3) 0.042(3) Uani 1 1 d . . .
C32 C 0.9797(8) 0.7821(10) 0.8949(3) 0.033(3) Uani 1 1 d . . .
C33 C 1.0468(9) 0.6965(10) 0.9116(3) 0.040(3) Uani 1 1 d . . .
H33 H 1.0262 0.6189 0.9110 0.048 Uiso 1 1 calc R . .
C34 C 1.1432(9) 0.7300(10) 0.9288(3) 0.042(3) Uani 1 1 d . . .
H34 H 1.1877 0.6737 0.9397 0.051 Uiso 1 1 calc R . .
C35 C 1.1762(9) 0.8436(11) 0.9303(3) 0.042(3) Uani 1 1 d . . .
C36 C 1.1089(9) 0.9272(10) 0.9136(3) 0.045(3) Uani 1 1 d . . .
H36 H 1.1289 1.0049 0.9147 0.054 Uiso 1 1 calc R . .
C37 C 1.0126(9) 0.8952(10) 0.8956(3) 0.043(3) Uani 1 1 d . . .
H37 H 0.9698 0.9513 0.8838 0.052 Uiso 1 1 calc R . .
C38 C 1.2821(10) 0.8798(13) 0.9492(4) 0.068(4) Uani 1 1 d . . .
H38A H 1.3000 0.8262 0.9687 0.102 Uiso 1 1 calc R . .
H38B H 1.2742 0.9562 0.9593 0.102 Uiso 1 1 calc R . .
H38C H 1.3398 0.8799 0.9316 0.102 Uiso 1 1 calc R . .
C39 C 1.0252(9) 0.6565(10) 0.8130(3) 0.039(3) Uani 1 1 d . . .
C40 C 1.1015(11) 0.5700(13) 0.8213(4) 0.062(4) Uani 1 1 d . . .
H40 H 1.0794 0.4930 0.8227 0.074 Uiso 1 1 calc R . .
C41 C 1.2101(12) 0.5992(16) 0.8275(5) 0.079(5) Uani 1 1 d . . .
H41 H 1.2612 0.5410 0.8324 0.095 Uiso 1 1 calc R . .
C42 C 1.2441(12) 0.7135(16) 0.8265(4) 0.072(5) Uani 1 1 d . . .
H42 H 1.3170 0.7329 0.8314 0.086 Uiso 1 1 calc R . .
C43 C 1.1688(11) 0.7968(13) 0.8182(4) 0.059(4) Uani 1 1 d . . .
H43 H 1.1911 0.8738 0.8168 0.070 Uiso 1 1 calc R . .
C44 C 1.0599(10) 0.7699(12) 0.8119(3) 0.053(3) Uani 1 1 d . . .
H44 H 1.0097 0.8287 0.8068 0.064 Uiso 1 1 calc R . .
C45 C 0.8662(9) 0.6588(9) 0.7553(3) 0.035(3) Uani 1 1 d . . .
C46 C 0.7950(9) 0.7411(10) 0.7414(3) 0.043(3) Uani 1 1 d . . .
H46 H 0.7479 0.7798 0.7570 0.051 Uiso 1 1 calc R . .
C47 C 0.7939(12) 0.7661(14) 0.7041(4) 0.068(4) Uani 1 1 d . . .
H47 H 0.7459 0.8221 0.6947 0.082 Uiso 1 1 calc R . .
C48 C 0.8615(12) 0.7104(15) 0.6810(4) 0.071(5) Uani 1 1 d . . .
H48 H 0.8606 0.7285 0.6560 0.085 Uiso 1 1 calc R . .
C49 C 0.9307(12) 0.6279(14) 0.6945(4) 0.065(4) Uani 1 1 d . . .
H49 H 0.9756 0.5882 0.6784 0.078 Uiso 1 1 calc R . .
C50 C 0.9357(11) 0.6023(12) 0.7311(3) 0.054(3) Uani 1 1 d . . .
H50 H 0.9854 0.5473 0.7400 0.065 Uiso 1 1 calc R . .
C51 C 0.8579(10) 0.4728(10) 0.8078(3) 0.041(3) Uani 1 1 d . . .
C52 C 0.8865(11) 0.4155(11) 0.8404(4) 0.054(4) Uani 1 1 d . . .
H52 H 0.9221 0.4550 0.8596 0.065 Uiso 1 1 calc R . .
C53 C 0.8612(12) 0.2980(11) 0.8441(4) 0.067(5) Uani 1 1 d . . .
H53 H 0.8794 0.2594 0.8659 0.080 Uiso 1 1 calc R . .
C54 C 0.8088(12) 0.2381(12) 0.8153(5) 0.072(5) Uani 1 1 d . . .
H54 H 0.7926 0.1597 0.8176 0.086 Uiso 1 1 calc R . .
C55 C 0.7820(13) 0.2967(12) 0.7838(5) 0.068(4) Uani 1 1 d . . .
H55 H 0.7469 0.2571 0.7646 0.082 Uiso 1 1 calc R . .
C56 C 0.8051(11) 0.4127(10) 0.7795(4) 0.053(3) Uani 1 1 d . . .
H56 H 0.7853 0.4505 0.7577 0.064 Uiso 1 1 calc R . .
P3 P 1.1607(4) 0.3304(3) 0.93302(11) 0.0615(10) Uani 1 1 d . . .
F1 F 1.2576(13) 0.2971(18) 0.9575(4) 0.203(8) Uani 1 1 d . . .
F2 F 1.0866(11) 0.3001(11) 0.9658(3) 0.146(5) Uani 1 1 d . . .
F3 F 1.1533(16) 0.2078(10) 0.9174(4) 0.187(7) Uani 1 1 d . . .
F4 F 1.1710(12) 0.4559(9) 0.9471(3) 0.135(5) Uani 1 1 d . . .
F5 F 1.2369(13) 0.3575(12) 0.9001(3) 0.161(6) Uani 1 1 d . . .
F6 F 1.0628(12) 0.3679(16) 0.9087(4) 0.193(7) Uani 1 1 d . . .


_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 N2 1.734(8) . ?
Re1 O1 2.002(7) . ?
Re1 N1 2.161(8) . ?
Re1 Cl1 2.409(3) . ?
Re1 P2 2.512(3) . ?
Re1 P1 2.514(3) . ?
O1 C19 1.317(12) . ?
N1 C25 1.356(14) . ?
N1 C31 1.393(15) . ?
N2 C32 1.368(13) . ?
S1 C26 1.706(14) . ?
S1 C25 1.732(11) . ?
P1 C7 1.800(12) . ?
P1 C1 1.811(12) . ?
P1 C13 1.854(11) . ?
P2 C51 1.811(12) . ?
P2 C45 1.827(11) . ?
P2 C39 1.833(12) . ?
C1 C6 1.381(16) . ?
C1 C2 1.387(17) . ?
C2 C3 1.381(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.36(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(18) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.368(17) . ?
C7 C8 1.415(16) . ?
C8 C9 1.367(18) . ?
C8 H8 0.9300 . ?
C9 C10 1.35(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(18) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.372(15) . ?
C13 C18 1.397(16) . ?
C14 C15 1.390(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.36(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.37(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(17) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.384(16) . ?
C19 C20 1.395(16) . ?
C20 C21 1.383(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.37(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.34(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.417(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.437(17) . ?
C26 C31 1.395(16) . ?
C26 C27 1.403(18) . ?
C27 C28 1.33(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.40(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(17) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(17) . ?
C30 H30 0.9300 . ?
C32 C37 1.364(15) . ?
C32 C33 1.410(15) . ?
C33 C34 1.374(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.395(16) . ?
C35 C38 1.507(17) . ?
C36 C37 1.381(16) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C44 1.376(17) . ?
C39 C40 1.392(17) . ?
C40 C41 1.381(19) . ?
C40 H40 0.9300 . ?
C41 C42 1.38(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.36(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.378(17) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.375(15) . ?
C45 C50 1.397(15) . ?
C46 C47 1.382(16) . ?
C46 H46 0.9300 . ?
C47 C48 1.35(2) . ?
C47 H47 0.9300 . ?
C48 C49 1.36(2) . ?
C48 H48 0.9300 . ?
C49 C50 1.358(18) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C56 1.385(17) . ?
C51 C52 1.392(17) . ?
C52 C53 1.397(18) . ?
C52 H52 0.9300 . ?
C53 C54 1.39(2) . ?
C53 H53 0.9300 . ?
C54 C55 1.36(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.377(17) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
P3 F1 1.512(13) . ?
P3 F3 1.525(11) . ?
P3 F6 1.531(13) . ?
P3 F4 1.538(10) . ?
P3 F2 1.551(11) . ?
P3 F5 1.560(11) . ?

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
N2 Re1 O1 174.9(3) . . ?
N2 Re1 N1 101.9(4) . . ?
O1 Re1 N1 82.8(3) . . ?
N2 Re1 Cl1 92.1(3) . . ?
O1 Re1 Cl1 83.3(2) . . ?
N1 Re1 Cl1 165.9(3) . . ?
N2 Re1 P2 87.8(3) . . ?
O1 Re1 P2 90.2(2) . . ?
N1 Re1 P2 89.8(2) . . ?
Cl1 Re1 P2 92.75(9) . . ?
N2 Re1 P1 92.2(3) . . ?
O1 Re1 P1 89.8(2) . . ?
N1 Re1 P1 90.2(2) . . ?
Cl1 Re1 P1 87.27(9) . . ?
P2 Re1 P1 179.96(12) . . ?
C19 O1 Re1 135.7(7) . . ?
C25 N1 C31 111.9(9) . . ?
C25 N1 Re1 124.2(8) . . ?
C31 N1 Re1 123.8(8) . . ?
C32 N2 Re1 167.9(8) . . ?
C26 S1 C25 90.5(6) . . ?
C7 P1 C1 103.2(6) . . ?
C7 P1 C13 100.9(5) . . ?
C1 P1 C13 110.5(5) . . ?
C7 P1 Re1 120.4(4) . . ?
C1 P1 Re1 108.3(4) . . ?
C13 P1 Re1 112.9(4) . . ?
C51 P2 C45 104.2(5) . . ?
C51 P2 C39 107.9(5) . . ?
C45 P2 C39 100.8(5) . . ?
C51 P2 Re1 111.5(3) . . ?
C45 P2 Re1 120.8(4) . . ?
C39 P2 Re1 110.5(4) . . ?
C6 C1 C2 117.3(12) . . ?
C6 C1 P1 118.2(10) . . ?
C2 C1 P1 124.4(10) . . ?
C3 C2 C1 121.6(13) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 119.4(15) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.1(14) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.6(13) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.8(13) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C12 C7 C8 117.5(12) . . ?
C12 C7 P1 124.2(9) . . ?
C8 C7 P1 118.3(10) . . ?
C9 C8 C7 120.9(15) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.8(16) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.5(15) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 118.9(16) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C7 C12 C11 121.5(14) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C18 120.7(11) . . ?
C14 C13 P1 125.1(10) . . ?
C18 C13 P1 114.2(9) . . ?
C13 C14 C15 118.2(14) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C16 C15 C14 121.1(14) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.2(13) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.1(14) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 119.5(13) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
O1 C19 C24 121.6(10) . . ?
O1 C19 C20 118.6(10) . . ?
C24 C19 C20 119.8(11) . . ?
C21 C20 C19 120.4(13) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.4(14) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 121.3(13) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 120.8(13) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 118.3(12) . . ?
C19 C24 C25 122.3(11) . . ?
C23 C24 C25 119.3(12) . . ?
N1 C25 C24 127.7(10) . . ?
N1 C25 S1 113.0(9) . . ?
C24 C25 S1 119.0(9) . . ?
C31 C26 C27 121.3(14) . . ?
C31 C26 S1 111.7(9) . . ?
C27 C26 S1 127.0(11) . . ?
C28 C27 C26 118.4(14) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C27 C28 C29 122.2(14) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 119.9(15) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 119.5(13) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 N1 128.5(11) . . ?
C30 C31 C26 118.7(12) . . ?
N1 C31 C26 112.8(11) . . ?
C37 C32 N2 121.0(11) . . ?
C37 C32 C33 119.6(11) . . ?
N2 C32 C33 119.4(10) . . ?
C34 C33 C32 118.7(10) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 122.3(11) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 118.3(11) . . ?
C34 C35 C38 122.0(12) . . ?
C36 C35 C38 119.7(12) . . ?
C37 C36 C35 120.4(11) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C32 C37 C36 120.7(11) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 118.9(12) . . ?
C44 C39 P2 117.8(9) . . ?
C40 C39 P2 123.3(10) . . ?
C41 C40 C39 119.7(14) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 121.0(14) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 118.6(14) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C42 C43 C44 121.5(14) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C43 120.4(13) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C50 118.6(11) . . ?
C46 C45 P2 122.2(8) . . ?
C50 C45 P2 119.0(9) . . ?
C45 C46 C47 119.7(11) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 120.9(14) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 119.7(13) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 121.2(14) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C45 119.9(13) . . ?
C49 C50 H50 120.1 . . ?
C45 C50 H50 120.1 . . ?
C56 C51 C52 119.7(12) . . ?
C56 C51 P2 120.8(10) . . ?
C52 C51 P2 119.3(10) . . ?
C51 C52 C53 119.3(14) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C54 C53 C52 120.6(14) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C55 C54 C53 118.6(13) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C54 C55 C56 122.1(15) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C55 C56 C51 119.7(14) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
F1 P3 F3 91.3(11) . . ?
F1 P3 F6 178.3(11) . . ?
F3 P3 F6 90.5(10) . . ?
F1 P3 F4 89.3(10) . . ?
F3 P3 F4 177.2(7) . . ?
F6 P3 F4 88.9(9) . . ?
F1 P3 F2 87.4(9) . . ?
F3 P3 F2 92.6(8) . . ?
F6 P3 F2 92.5(9) . . ?
F4 P3 F2 90.1(7) . . ?
F1 P3 F5 91.6(9) . . ?
F3 P3 F5 86.2(8) . . ?
F6 P3 F5 88.5(9) . . ?
F4 P3 F5 91.1(7) . . ?
F2 P3 F5 178.4(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 O1 0.93 2.44 3.242(15) 145.1 .
C23 H23 S1 0.93 2.59 2.999(16) 107.3 .
C30 H30 N2 0.93 2.34 3.068(14) 134.8 .
C34 H34 F4 0.93 2.53 3.246(16) 133.6 .
C36 H36 F3 0.93 2.36 3.285(17) 172.0 1_565
C54 H54 Cl1 0.93 2.77 3.684(14) 166.3 1_545

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.571
_refine_diff_density_min         -2.327
_refine_diff_density_rms         0.166
