# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1532874'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;

_audit_creation_date             2012-04-17
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H33 Br3 N P2 Re'
_chemical_formula_sum            'C30 H33 Br3 N P2 Re'
_chemical_formula_weight         895.44
_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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4502(3)
_cell_length_b                   19.2607(4)
_cell_length_c                   13.4211(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.117(3)
_cell_angle_gamma                90.00
_cell_volume                     3002.25(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20498
_cell_measurement_temperature    299.8(4)
_cell_measurement_theta_max      26.4544
_cell_measurement_theta_min      2.0435
_exptl_absorpt_coefficient_mu    8.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33079
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.05
_diffrn_ambient_temperature      299.8(4)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   60.00   91.00   0.2500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.0165  179.0000   90.0000 124

#__ type_ start__ end____ width___ exp.time_
  2 omega  -57.00   23.00   0.2500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.0165  -38.0000  120.0000 320

#__ type_ start__ end____ width___ exp.time_
  3 omega  -56.00   35.00   0.2500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.0165  -38.0000    0.0000 364

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   51.00   0.2500   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9384   77.0000  -90.0000 396

#__ type_ start__ end____ width___ exp.time_
  5 omega  -18.00   85.00   0.2500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.0165   77.0000  150.0000 412

#__ type_ start__ end____ width___ exp.time_
  6 omega   -4.00   88.00   0.2500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.0165   38.0000   60.0000 368

#__ type_ start__ end____ width___ exp.time_
  7 omega  -23.00   48.00   0.2500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.0165  -77.0000   90.0000 284

#__ type_ start__ end____ width___ exp.time_
  8 omega   -9.00   79.00   0.2500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.0165   77.0000  -90.0000 352

#__ type_ start__ end____ width___ exp.time_
  9 omega   10.00   80.00   0.2500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.0165 -133.0000  -89.0000 280
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0526762000
_diffrn_orient_matrix_UB_12      -0.0172753000
_diffrn_orient_matrix_UB_13      -0.0276429000
_diffrn_orient_matrix_UB_21      -0.0069590000
_diffrn_orient_matrix_UB_22      0.0200681000
_diffrn_orient_matrix_UB_23      -0.0462177000
_diffrn_orient_matrix_UB_31      0.0301305000
_diffrn_orient_matrix_UB_32      -0.0255813000
_diffrn_orient_matrix_UB_33      -0.0176092000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0.0(1)
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_number         2
_reflns_number_gt                5036
_reflns_number_total             5597
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'SHELXTL NT vers.5.10 (Sheldrick, 1999)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0208
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0235P)²+2.0036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0469
_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. 
;
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re 0.806955(10) 0.333330(6) 0.183102(9) 0.02562(5) Uani 1 1 d . . .
Br1 Br 0.86967(3) 0.206525(16) 0.22386(3) 0.04000(9) Uani 1 1 d . . .
Br2 Br 0.81886(3) 0.338008(16) 0.37810(3) 0.03730(8) Uani 1 1 d . . .
Br3 Br 1.00478(3) 0.378285(18) 0.22251(3) 0.04022(9) Uani 1 1 d . . .
P1 P 0.73554(6) 0.45022(4) 0.16976(6) 0.02763(17) Uani 1 1 d . . .
P2 P 0.77912(7) 0.29936(4) 0.00229(6) 0.02953(17) Uani 1 1 d . . .
N1 N 0.6162(2) 0.30703(13) 0.13023(19) 0.0293(5) Uani 1 1 d . . .
C1 C 0.5801(3) 0.43584(16) 0.1157(3) 0.0343(7) Uani 1 1 d . . .
H1A H 0.5414 0.4731 0.1380 0.041 Uiso 1 1 calc R . .
H1B H 0.5528 0.4356 0.0383 0.041 Uiso 1 1 calc R . .
C2 C 0.5523(3) 0.36697(16) 0.1555(3) 0.0337(7) Uani 1 1 d . . .
H2A H 0.5719 0.3696 0.2322 0.040 Uiso 1 1 calc R . .
H2B H 0.4701 0.3585 0.1231 0.040 Uiso 1 1 calc R . .
C3 C 0.6421(3) 0.25405(17) -0.0308(3) 0.0353(7) Uani 1 1 d . . .
H3A H 0.6062 0.2494 -0.1077 0.042 Uiso 1 1 calc R . .
H3B H 0.6553 0.2078 -0.0001 0.042 Uiso 1 1 calc R . .
C4 C 0.5630(2) 0.29362(17) 0.0119(2) 0.0331(7) Uani 1 1 d . . .
H4A H 0.5431 0.3377 -0.0253 0.040 Uiso 1 1 calc R . .
H4B H 0.4924 0.2674 -0.0029 0.040 Uiso 1 1 calc R . .
C5 C 0.5974(3) 0.24308(17) 0.1884(3) 0.0381(8) Uani 1 1 d . . .
H5A H 0.6279 0.2032 0.1632 0.046 Uiso 1 1 calc R . .
H5B H 0.6424 0.2485 0.2638 0.046 Uiso 1 1 calc R . .
C6 C 0.4739(3) 0.2268(2) 0.1770(3) 0.0528(10) Uani 1 1 d . . .
H6A H 0.4453 0.2628 0.2101 0.079 Uiso 1 1 calc R . .
H6B H 0.4717 0.1832 0.2110 0.079 Uiso 1 1 calc R . .
H6C H 0.4268 0.2239 0.1026 0.079 Uiso 1 1 calc R . .
C7 C 0.7629(3) 0.49667(15) 0.2955(2) 0.0352(7) Uani 1 1 d . . .
C8 C 0.6806(3) 0.50506(18) 0.3409(3) 0.0481(9) Uani 1 1 d . . .
H8 H 0.6069 0.4876 0.3061 0.058 Uiso 1 1 calc R . .
C9 C 0.7058(4) 0.5390(2) 0.4373(3) 0.0605(11) Uani 1 1 d . . .
H9 H 0.6493 0.5443 0.4669 0.073 Uiso 1 1 calc R . .
C10 C 0.8119(5) 0.5643(2) 0.4882(3) 0.0625(12) Uani 1 1 d . . .
H10 H 0.8289 0.5863 0.5538 0.075 Uiso 1 1 calc R . .
C11 C 0.8962(4) 0.55835(19) 0.4447(3) 0.0641(13) Uani 1 1 d . . .
H11 H 0.9690 0.5771 0.4797 0.077 Uiso 1 1 calc R . .
C12 C 0.8711(3) 0.52387(18) 0.3474(3) 0.0482(9) Uani 1 1 d . . .
H12 H 0.9276 0.5192 0.3176 0.058 Uiso 1 1 calc R . .
C13 C 0.7618(3) 0.52048(15) 0.0902(2) 0.0307(7) Uani 1 1 d . . .
C14 C 0.7228(3) 0.58669(17) 0.0981(3) 0.0406(8) Uani 1 1 d . . .
H14 H 0.6821 0.5948 0.1430 0.049 Uiso 1 1 calc R . .
C15 C 0.7437(3) 0.64073(18) 0.0404(3) 0.0476(9) Uani 1 1 d . . .
H15 H 0.7176 0.6852 0.0467 0.057 Uiso 1 1 calc R . .
C16 C 0.8030(3) 0.62889(19) -0.0265(3) 0.0519(10) Uani 1 1 d . . .
H16 H 0.8158 0.6652 -0.0665 0.062 Uiso 1 1 calc R . .
C17 C 0.8433(4) 0.5640(2) -0.0347(3) 0.0577(11) Uani 1 1 d . . .
H17 H 0.8833 0.5563 -0.0803 0.069 Uiso 1 1 calc R . .
C18 C 0.8245(3) 0.50945(17) 0.0252(3) 0.0441(8) Uani 1 1 d . . .
H18 H 0.8541 0.4656 0.0214 0.053 Uiso 1 1 calc R . .
C19 C 0.8747(3) 0.23476(16) -0.0231(3) 0.0390(8) Uani 1 1 d . . .
C20 C 0.9900(3) 0.23061(19) 0.0398(3) 0.0490(9) Uani 1 1 d . . .
H20 H 1.0201 0.2598 0.0984 0.059 Uiso 1 1 calc R . .
C21 C 1.0615(4) 0.1833(2) 0.0163(4) 0.0660(12) Uani 1 1 d . . .
H21 H 1.1394 0.1813 0.0581 0.079 Uiso 1 1 calc R . .
C22 C 1.0161(5) 0.1394(2) -0.0694(4) 0.0698(13) Uani 1 1 d . . .
H22 H 1.0637 0.1073 -0.0848 0.084 Uiso 1 1 calc R . .
C23 C 0.9023(5) 0.1424(2) -0.1321(4) 0.0644(12) Uani 1 1 d . . .
H23 H 0.8728 0.1120 -0.1893 0.077 Uiso 1 1 calc R . .
C24 C 0.8300(4) 0.19077(19) -0.1106(3) 0.0500(9) Uani 1 1 d . . .
H24 H 0.7528 0.1936 -0.1543 0.060 Uiso 1 1 calc R . .
C25 C 0.7638(3) 0.35865(16) -0.1086(3) 0.0353(7) Uani 1 1 d . . .
C26 C 0.6583(3) 0.3844(2) -0.1753(3) 0.0510(9) Uani 1 1 d . . .
H26 H 0.5912 0.3710 -0.1653 0.061 Uiso 1 1 calc R . .
C27 C 0.6529(4) 0.4301(2) -0.2566(3) 0.0712(13) Uani 1 1 d . . .
H27 H 0.5819 0.4471 -0.3012 0.085 Uiso 1 1 calc R . .
C28 C 0.7507(5) 0.4504(2) -0.2718(3) 0.0708(13) Uani 1 1 d . . .
H28 H 0.7462 0.4814 -0.3263 0.085 Uiso 1 1 calc R . .
C29 C 0.8560(4) 0.4252(2) -0.2070(3) 0.0622(11) Uani 1 1 d . . .
H29 H 0.9227 0.4392 -0.2174 0.075 Uiso 1 1 calc R . .
C30 C 0.8623(3) 0.37908(18) -0.1265(3) 0.0460(9) Uani 1 1 d . . .
H30 H 0.9335 0.3614 -0.0835 0.055 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
Re Br1 2.5625(3) . ?
Re Br2 2.5690(3) . ?
Re Br3 2.4814(3) . ?
Re P1 2.4035(8) . ?
Re P2 2.4148(8) . ?
Re N1 2.277(2) . ?
P1 C1 1.827(3) . ?
P1 C7 1.830(3) . ?
P1 C13 1.825(3) . ?
P2 C3 1.823(3) . ?
P2 C19 1.836(3) . ?
P2 C25 1.831(3) . ?
N1 C2 1.509(4) . ?
N1 C4 1.507(4) . ?
N1 C5 1.521(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.516(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.512(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.521(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.377(5) . ?
C7 C12 1.378(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.342(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(4) . ?
C13 C18 1.380(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(5) . ?
C19 C24 1.391(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.363(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(5) . ?
C25 C30 1.388(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.363(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(5) . ?
C30 H30 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
Br1 Re Br2 85.103(11) . . ?
Br3 Re Br1 94.841(12) . . ?
Br3 Re Br2 94.708(12) . . ?
P1 Re Br1 170.00(2) . . ?
P1 Re Br2 85.82(2) . . ?
P1 Re Br3 90.07(2) . . ?
P1 Re P2 105.28(3) . . ?
P2 Re Br1 83.03(2) . . ?
P2 Re Br2 165.46(2) . . ?
P2 Re Br3 94.64(2) . . ?
N1 Re Br1 93.31(6) . . ?
N1 Re Br2 89.78(6) . . ?
N1 Re Br3 170.99(6) . . ?
N1 Re P1 82.47(7) . . ?
N1 Re P2 82.56(6) . . ?
C1 P1 Re 101.43(10) . . ?
C1 P1 C7 104.97(15) . . ?
C7 P1 Re 116.64(10) . . ?
C13 P1 Re 126.79(10) . . ?
C13 P1 C1 105.53(14) . . ?
C13 P1 C7 99.44(14) . . ?
C3 P2 Re 99.06(10) . . ?
C3 P2 C19 104.02(15) . . ?
C3 P2 C25 106.65(15) . . ?
C19 P2 Re 120.13(12) . . ?
C25 P2 Re 125.69(10) . . ?
C25 P2 C19 99.00(15) . . ?
C2 N1 Re 109.59(17) . . ?
C2 N1 C5 108.2(2) . . ?
C4 N1 Re 112.34(17) . . ?
C4 N1 C2 107.5(2) . . ?
C4 N1 C5 108.1(2) . . ?
C5 N1 Re 110.90(18) . . ?
P1 C1 H1A 109.7 . . ?
P1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 P1 109.7(2) . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N1 C2 C1 112.6(2) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
P2 C3 H3A 109.6 . . ?
P2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 P2 110.3(2) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N1 C4 C3 112.7(2) . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 H5A 108.1 . . ?
N1 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C6 C5 N1 116.9(3) . . ?
C6 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 123.0(3) . . ?
C8 C7 C12 118.6(3) . . ?
C12 C7 P1 118.4(3) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(4) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C7 C12 C11 120.1(4) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P1 119.8(2) . . ?
C18 C13 P1 121.1(2) . . ?
C18 C13 C14 119.0(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 119.9(3) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 P2 121.8(3) . . ?
C20 C19 C24 119.4(3) . . ?
C24 C19 P2 118.7(3) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.3(4) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 P2 123.0(3) . . ?
C26 C25 C30 118.5(3) . . ?
C30 C25 P2 118.5(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(4) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(4) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.9(4) . . ?
C29 C30 H30 119.6 . . ?

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1532875'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;

_audit_creation_date             2015-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H35 Cl3 N P2 Re'
_chemical_formula_sum            'C31 H35 Cl3 N P2 Re'
_chemical_formula_weight         776.09
_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'
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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.44174(12)
_cell_length_b                   14.86579(11)
_cell_length_c                   19.31565(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.9519(9)
_cell_angle_gamma                90.00
_cell_volume                     3245.39(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25320
_cell_measurement_temperature    297.4
_cell_measurement_theta_max      30.4199
_cell_measurement_theta_min      2.2282
_exptl_absorpt_coefficient_mu    4.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.47 (release 21-12-2010 CrysAlis171 .NET)
(compiled Dec 21 2010,18:08:13)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 The longest dimension of the specimen is somewhat exceeding.
 However, cutting the crystals to a smaller size proved unfeasible.
 After having destroyed several samples, we resolved to mount
 the smallest specimen left available. We minimized the effects
 of the variation of the diffracting volume by collecting a largely
 redundant data set (more than 60000 reflections) and by scaling
 the raw data through the SCALE3 ABSPACK scaling algorithm. This
 strategy proved successful (final Rint 0.0263).  
;
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60358
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.23
_diffrn_ambient_temperature      297.4
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00  -73.00   0.5000    3.8900
omega____ theta____ kappa____ phi______ frames
    -      -25.1216  179.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega -106.00  -58.00   0.5000    3.8900
omega____ theta____ kappa____ phi______ frames
    -      -25.1216  179.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -29.00   88.00   0.5000    3.8900
omega____ theta____ kappa____ phi______ frames
    -       25.1216    0.0000 -150.0000 234

#__ type_ start__ end____ width___ exp.time_
  4 omega    2.00   79.00   0.5000    3.8900
omega____ theta____ kappa____ phi______ frames
    -       25.1216   38.0000  -90.0000 154

#__ type_ start__ end____ width___ exp.time_
  5 omega -107.00  -53.00   0.5000    3.8900
omega____ theta____ kappa____ phi______ frames
    -      -25.1216  179.0000   30.0000 108

#__ type_ start__ end____ width___ exp.time_
  6 omega  -32.00   16.00   0.5000    3.8900
omega____ theta____ kappa____ phi______ frames
    -      -25.1216  -93.0000   75.0000 96

#__ type_ start__ end____ width___ exp.time_
  7 omega  -67.00  -40.00   0.5000    3.8900
omega____ theta____ kappa____ phi______ frames
    -      -25.1216   93.0000    6.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega  -33.00   47.00   0.5000    3.8900
omega____ theta____ kappa____ phi______ frames
    -      -25.1216   77.0000   90.0000 160

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   96.00   0.5000    3.8900
omega____ theta____ kappa____ phi______ frames
    -       25.1216  179.0000  120.0000 124

#__ type_ start__ end____ width___ exp.time_
 10 omega   -5.00   86.00   0.5000    3.8900
omega____ theta____ kappa____ phi______ frames
    -       25.1216   38.0000   90.0000 182

#__ type_ start__ end____ width___ exp.time_
 11 omega   73.00   98.00   0.5000    3.8900
omega____ theta____ kappa____ phi______ frames
    -       25.1216   77.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
 12 omega   -8.00   47.00   0.5000    3.8900
omega____ theta____ kappa____ phi______ frames
    -       25.1216   77.0000 -150.0000 110

#__ type_ start__ end____ width___ exp.time_
 13 omega  -33.00   58.00   0.5000    3.8900
omega____ theta____ kappa____ phi______ frames
    -       25.1216  -77.0000 -150.0000 182

#__ type_ start__ end____ width___ exp.time_
 14 omega   -8.00   98.00   0.5000    3.8900
omega____ theta____ kappa____ phi______ frames
    -       25.1216   77.0000  -30.0000 212
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0531318000
_diffrn_orient_matrix_UB_12      0.0117818000
_diffrn_orient_matrix_UB_13      -0.0221830000
_diffrn_orient_matrix_UB_21      -0.0332162000
_diffrn_orient_matrix_UB_22      -0.0144235000
_diffrn_orient_matrix_UB_23      0.0260615000
_diffrn_orient_matrix_UB_31      0.0033826000
_diffrn_orient_matrix_UB_32      0.0439301000
_diffrn_orient_matrix_UB_33      0.0145129000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0.0(1)
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_number         2
_reflns_number_gt                7949
_reflns_number_total             9337
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.47 (release 21-12-2010 CrysAlis171 .NET)
(compiled Dec 21 2010,18:08:13)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.47 (release 21-12-2010 CrysAlis171 .NET)
(compiled Dec 21 2010,18:08:13)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.47 (release 21-12-2010 CrysAlis171 .NET)
(compiled Dec 21 2010,18:08:13)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         9337
_refine_ls_number_restraints     287
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0270P)²+1.1712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0536
_refine_special_details          
;
# Results of the application of the MASKS routine in OLEX.
# The MASKS routine is a solvent masking procedure similar to the
# SQUEEZE procedure implemented in the PLATON software, and described
# by P. van der Sluis and A. L. Spek, Acta Cryst. (1990). A46, 194-201.

loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.500 0.500 134.9 25.8 ?
 2 0.500 0.000 0.000 134.9 25.8 ?

 The unit cell also contains a highly disordered methanol molecule that could
 not be modelled satisfactorily. Its presence has been removed by the MASKS
 routine in OLEX and treated as a diffuse contribution to the overall scattering
 without specific atomic positions. The routine showed the presence of two
 voids, each one with a void volume of 135 cubic Angstroms, large enough to fit
 0.75 methanol molecules, as estimated from the electron count (nearly 26
 electrons per void).

 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. 

 further refinement details


1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-C14 ∼ P1-C14A
 with sigma of 0.01
 C15A-C14A ∼ C15-C14
 with sigma of 0.02
 C16A-C15A ∼ C16-C15
 with sigma of 0.02
 C17A-C16A ∼ C17-C16
 with sigma of 0.02
 C18-C17 ∼ C18A-C17A
 with sigma of 0.02
 C19-C18 ∼ C19A-C18A
 with sigma of 0.02
 C19-C14 ∼ C19A-C14A
 with sigma of 0.02
3. Restrained planarity
 C14, C15, C16, C17, C18, C19
 with sigma of 0.1
 C14A, C15A, C16A, C17A, C18A, C19A
 with sigma of 0.1
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
6. Others
 Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=
 Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=1-FVAR(1)
 Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=
 Sof(H18)=Sof(C19)=Sof(H19)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
7.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C15(H15),
  C16(H16), C17(H17), C18(H18), C19(H19), C15A(H15A), C16A(H16A), C17A(H17A),
 C18A(H18A), C19A(H19A)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Re1 Re 0.335878(7) 0.388871(5) 0.234408(4) 0.02853(3) Uani 1 d A . . U
Cl1 Cl 0.18649(6) 0.48844(4) 0.26802(3) 0.04510(14) Uani 1 d . . . U
Cl2 Cl 0.29002(5) 0.45522(4) 0.11906(3) 0.04431(13) Uani 1 d . . . U
Cl3 Cl 0.49060(6) 0.48902(4) 0.27120(4) 0.05121(15) Uani 1 d . . . U
P1 P 0.46180(5) 0.28634(4) 0.18613(3) 0.03316(12) Uani 1 d . . D U
P2 P 0.33356(5) 0.32209(4) 0.34622(3) 0.03268(12) Uani 1 d . . . U
N1 N 0.19674(15) 0.28133(11) 0.20016(9) 0.0302(4) Uani 1 d . . . U
C1 C 0.3627(2) 0.19187(14) 0.16413(14) 0.0430(6) Uani 1 d A . . U
H1A H 0.3865 0.1585 0.1255 0.052 Uiso 1 calc . . R .
H1B H 0.3670 0.1518 0.2041 0.052 Uiso 1 calc . . R .
C2 C 0.2374(2) 0.22531(15) 0.14382(12) 0.0389(5) Uani 1 d A . . U
H2A H 0.2324 0.2608 0.1013 0.047 Uiso 1 calc . . R .
H2B H 0.1848 0.1741 0.1339 0.047 Uiso 1 calc . . R .
C3 C 0.1902(2) 0.26597(16) 0.32908(12) 0.0378(5) Uani 1 d A . . U
H3A H 0.1838 0.2226 0.3658 0.045 Uiso 1 calc . . R .
H3B H 0.1273 0.3098 0.3285 0.045 Uiso 1 calc . . R .
C4 C 0.1784(2) 0.21857(15) 0.25893(11) 0.0350(5) Uani 1 d A . . U
H4A H 0.2360 0.1703 0.2618 0.042 Uiso 1 calc . . R .
H4B H 0.1002 0.1919 0.2485 0.042 Uiso 1 calc . . R .
C5 C 0.0808(2) 0.32495(17) 0.17110(13) 0.0418(5) Uani 1 d A . . U
H5A H 0.0972 0.3730 0.1400 0.050 Uiso 1 calc . . R .
H5B H 0.0497 0.3528 0.2099 0.050 Uiso 1 calc . . R .
C6 C -0.0166(2) 0.2670(2) 0.13140(17) 0.0586(7) Uani 1 d . . . U
H6A H -0.0350 0.2177 0.1608 0.070 Uiso 1 calc A . R .
H6B H 0.0090 0.2420 0.0899 0.070 Uiso 1 calc . . R .
C7 C -0.1259(3) 0.3254(3) 0.1106(2) 0.0724(9) Uani 1 d A . . U
H7A H -0.1096 0.3701 0.0775 0.109 Uiso 1 calc . . GR .
H7B H -0.1461 0.3545 0.1515 0.109 Uiso 1 calc . . GR .
H7C H -0.1907 0.2885 0.0897 0.109 Uiso 1 calc . . GR .
C8 C 0.5091(2) 0.32021(15) 0.10367(13) 0.0382(5) Uani 1 d A . . U
C9 C 0.4872(3) 0.2696(2) 0.04395(16) 0.0624(8) Uani 1 d . . . U
H9 H 0.4478 0.2149 0.0445 0.075 Uiso 1 calc A . R .
C10 C 0.5236(4) 0.2992(3) -0.01776(19) 0.0809(11) Uani 1 d A . . U
H10 H 0.5081 0.2640 -0.0580 0.097 Uiso 1 calc . . R .
C11 C 0.5809(3) 0.3784(2) -0.02003(19) 0.0688(9) Uani 1 d . . . U
H11 H 0.6043 0.3978 -0.0615 0.083 Uiso 1 calc A . R .
C12 C 0.6038(3) 0.4290(2) 0.03874(19) 0.0617(8) Uani 1 d A . . U
H12 H 0.6439 0.4832 0.0373 0.074 Uiso 1 calc . . R .
C13 C 0.5686(3) 0.40171(18) 0.10112(16) 0.0514(6) Uani 1 d . . . U
H13 H 0.5846 0.4376 0.1409 0.062 Uiso 1 calc A . R .
C20 C 0.3250(3) 0.39203(16) 0.42330(13) 0.0430(5) Uani 1 d A . . U
C21 C 0.3550(3) 0.48174(18) 0.42597(14) 0.0525(7) Uani 1 d . . . U
H21 H 0.3804 0.5087 0.3875 0.063 Uiso 1 calc A . R .
C22 C 0.3479(3) 0.5320(2) 0.48516(17) 0.0691(9) Uani 1 d A . . U
H22 H 0.3674 0.5927 0.4861 0.083 Uiso 1 calc . . R .
C23 C 0.3123(4) 0.4931(2) 0.54232(18) 0.0796(11) Uani 1 d . . . U
H23 H 0.3074 0.5273 0.5821 0.095 Uiso 1 calc A . R .
C24 C 0.2838(4) 0.4036(3) 0.54103(19) 0.0856(13) Uani 1 d A . . U
H24 H 0.2601 0.3768 0.5801 0.103 Uiso 1 calc . . R .
C25 C 0.2901(4) 0.3527(2) 0.48147(16) 0.0685(9) Uani 1 d . . . U
H25 H 0.2708 0.2919 0.4808 0.082 Uiso 1 calc A . R .
C26 C 0.4397(2) 0.23740(15) 0.38335(11) 0.0367(5) Uani 1 d A . . U
C27 C 0.4109(3) 0.14783(17) 0.39223(15) 0.0512(6) Uani 1 d . . . U
H27 H 0.3344 0.1276 0.3767 0.061 Uiso 1 calc A . R .
C28 C 0.4956(3) 0.0889(2) 0.42404(19) 0.0701(9) Uani 1 d A . . U
H28 H 0.4760 0.0289 0.4295 0.084 Uiso 1 calc . . R .
C29 C 0.6077(4) 0.1178(2) 0.44758(18) 0.0712(10) Uani 1 d . . . U
H29 H 0.6636 0.0778 0.4702 0.085 Uiso 1 calc A . R .
C30 C 0.6388(3) 0.2058(2) 0.43813(17) 0.0660(8) Uani 1 d A . . U
H30 H 0.7158 0.2250 0.4535 0.079 Uiso 1 calc . . R .
C31 C 0.5554(2) 0.26556(19) 0.40567(14) 0.0513(6) Uani 1 d . . . U
H31 H 0.5766 0.3249 0.3987 0.062 Uiso 1 calc A . R .
C14 C 0.6064(5) 0.2493(5) 0.2361(3) 0.0388(17) Uiso 0.505(15) d A 1 D U
C15 C 0.6329(8) 0.1552(5) 0.2320(4) 0.062(2) Uiso 0.505(15) d A 1 D U
H15 H 0.5773 0.1150 0.2095 0.074 Uiso 0.505(15) calc A 1 R .
C16 C 0.7477(9) 0.1254(6) 0.2636(4) 0.069(2) Uiso 0.505(15) d A 1 D U
H16 H 0.7680 0.0649 0.2624 0.083 Uiso 0.505(15) calc A 1 R .
C17 C 0.8277(8) 0.1873(7) 0.2958(4) 0.066(2) Uiso 0.505(15) d A 1 D U
H17 H 0.9018 0.1675 0.3170 0.080 Uiso 0.505(15) calc A 1 R .
C18 C 0.8016(7) 0.2778(7) 0.2978(5) 0.068(2) Uiso 0.505(15) d A 1 D U
H18 H 0.8578 0.3185 0.3189 0.082 Uiso 0.505(15) calc A 1 R .
C19 C 0.6910(6) 0.3064(6) 0.2678(4) 0.0517(19) Uiso 0.505(15) d A 1 D U
H19 H 0.6732 0.3674 0.2693 0.062 Uiso 0.505(15) calc A 1 R .
C14A C 0.5920(5) 0.2295(5) 0.2301(3) 0.0358(16) Uiso 0.495(15) d A 2 D U
C15A C 0.6045(8) 0.1400(5) 0.2443(4) 0.060(2) Uiso 0.495(15) d A 2 D U
H15A H 0.5393 0.1025 0.2327 0.071 Uiso 0.495(15) calc A 2 R .
C16A C 0.7098(9) 0.1032(6) 0.2751(4) 0.074(3) Uiso 0.495(15) d A 2 D U
H16A H 0.7153 0.0417 0.2837 0.089 Uiso 0.495(15) calc A 2 R .
C17A C 0.8023(8) 0.1544(7) 0.2924(4) 0.062(2) Uiso 0.495(15) d A 2 D U
H17A H 0.8744 0.1277 0.3099 0.074 Uiso 0.495(15) calc A 2 R .
C18A C 0.7968(7) 0.2468(7) 0.2855(4) 0.064(2) Uiso 0.495(15) d A 2 D U
H18A H 0.8619 0.2830 0.3011 0.077 Uiso 0.495(15) calc A 2 R .
C19A C 0.6861(6) 0.2845(7) 0.2533(5) 0.058(2) Uiso 0.495(15) d A 2 D U
H19A H 0.6782 0.3465 0.2482 0.070 Uiso 0.495(15) calc A 2 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 Cl1 2.4248(6) . ?
Re1 Cl2 2.4184(6) . ?
Re1 Cl3 2.3375(6) . ?
Re1 P1 2.3847(6) . ?
Re1 P2 2.3808(6) . ?
Re1 N1 2.2803(17) . ?
P1 C1 1.813(2) . ?
P1 C8 1.831(2) . ?
P1 C14 1.865(5) . ?
P1 C14A 1.805(5) . ?
P2 C3 1.824(2) . ?
P2 C20 1.831(2) . ?
P2 C26 1.817(2) . ?
N1 C2 1.500(3) . ?
N1 C4 1.509(3) . ?
N1 C5 1.505(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.511(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.515(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.518(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.524(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.368(4) . ?
C8 C13 1.394(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.351(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.353(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(4) . ?
C13 H13 0.9300 . ?
C20 C21 1.376(3) . ?
C20 C25 1.380(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.363(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(3) . ?
C26 C31 1.392(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.363(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(4) . ?
C31 H31 0.9300 . ?
C14 C15 1.435(8) . ?
C14 C19 1.359(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.429(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(8) . ?
C19 H19 0.9300 . ?
C14A C15A 1.362(8) . ?
C14A C19A 1.371(9) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.372(10) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.303(11) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.381(10) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.435(9) . ?
C19A H19A 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
Cl2 Re1 Cl1 86.37(2) . . ?
Cl3 Re1 Cl1 93.54(2) . . ?
Cl3 Re1 Cl2 93.77(2) . . ?
Cl3 Re1 P1 92.92(2) . . ?
Cl3 Re1 P2 96.01(2) . . ?
P1 Re1 Cl1 171.43(2) . . ?
P1 Re1 Cl2 87.60(2) . . ?
P2 Re1 Cl1 84.48(2) . . ?
P2 Re1 Cl2 166.99(2) . . ?
P2 Re1 P1 100.422(19) . . ?
N1 Re1 Cl1 90.93(5) . . ?
N1 Re1 Cl2 88.69(5) . . ?
N1 Re1 Cl3 175.02(5) . . ?
N1 Re1 P1 82.85(5) . . ?
N1 Re1 P2 82.24(5) . . ?
C1 P1 Re1 101.13(8) . . ?
C1 P1 C8 105.54(12) . . ?
C1 P1 C14 111.4(3) . . ?
C8 P1 Re1 116.28(7) . . ?
C8 P1 C14 100.0(2) . . ?
C14 P1 Re1 121.9(2) . . ?
C14A P1 Re1 128.3(2) . . ?
C14A P1 C1 100.8(3) . . ?
C14A P1 C8 101.7(2) . . ?
C14A P1 C14 10.7(3) . . ?
C3 P2 Re1 99.37(8) . . ?
C3 P2 C20 104.30(12) . . ?
C20 P2 Re1 120.69(8) . . ?
C26 P2 Re1 123.08(8) . . ?
C26 P2 C3 106.34(11) . . ?
C26 P2 C20 100.92(11) . . ?
C2 N1 Re1 108.57(12) . . ?
C2 N1 C4 107.30(16) . . ?
C2 N1 C5 108.86(18) . . ?
C4 N1 Re1 112.83(12) . . ?
C5 N1 Re1 109.97(13) . . ?
C5 N1 C4 109.21(17) . . ?
P1 C1 H1A 109.7 . . ?
P1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 P1 109.85(15) . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N1 C2 C1 112.51(19) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
P2 C3 H3A 109.9 . . ?
P2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 P2 109.14(15) . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
N1 C4 C3 112.44(18) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 H5A 107.7 . . ?
N1 C5 H5B 107.7 . . ?
N1 C5 C6 118.6(2) . . ?
H5A C5 H5B 107.1 . . ?
C6 C5 H5A 107.7 . . ?
C6 C5 H5B 107.7 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
C5 C6 C7 108.5(2) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P1 122.85(19) . . ?
C9 C8 C13 118.3(2) . . ?
C13 C8 P1 118.8(2) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.3(3) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C8 C13 H13 120.2 . . ?
C12 C13 C8 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C21 C20 P2 122.4(2) . . ?
C21 C20 C25 118.8(2) . . ?
C25 C20 P2 118.7(2) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.2(3) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 P2 123.8(2) . . ?
C27 C26 C31 118.8(2) . . ?
C31 C26 P2 117.31(18) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.3(3) . . ?
C30 C31 H31 119.9 . . ?
C15 C14 P1 115.9(5) . . ?
C19 C14 P1 124.1(5) . . ?
C19 C14 C15 119.5(6) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.8(7) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(7) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(8) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(8) . . ?
C19 C18 H18 120.7 . . ?
C14 C19 C18 122.7(7) . . ?
C14 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C15A C14A P1 127.2(5) . . ?
C15A C14A C19A 117.7(6) . . ?
C19A C14A P1 115.1(5) . . ?
C14A C15A H15A 118.9 . . ?
C14A C15A C16A 122.3(8) . . ?
C16A C15A H15A 118.9 . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A C15A 120.2(8) . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A H17A 118.9 . . ?
C16A C17A C18A 122.2(7) . . ?
C18A C17A H17A 118.9 . . ?
C17A C18A H18A 121.5 . . ?
C17A C18A C19A 117.0(7) . . ?
C19A C18A H18A 121.5 . . ?
C14A C19A C18A 120.3(7) . . ?
C14A C19A H19A 119.8 . . ?
C18A C19A H19A 119.8 . . ?

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 32.18(17) . . . . ?
Re1 P1 C8 C9 -122.0(2) . . . . ?
Re1 P1 C8 C13 57.1(2) . . . . ?
Re1 P1 C14 C15 137.1(5) . . . . ?
Re1 P1 C14 C19 -51.3(7) . . . . ?
Re1 P1 C14A C15A 110.8(7) . . . . ?
Re1 P1 C14A C19A -66.8(6) . . . . ?
Re1 P2 C3 C4 45.02(16) . . . . ?
Re1 P2 C20 C21 -20.1(3) . . . . ?
Re1 P2 C20 C25 161.6(2) . . . . ?
Re1 P2 C26 C27 -110.6(2) . . . . ?
Re1 P2 C26 C31 71.3(2) . . . . ?
Re1 N1 C2 C1 50.4(2) . . . . ?
Re1 N1 C4 C3 35.3(2) . . . . ?
Re1 N1 C5 C6 167.3(2) . . . . ?
Cl1 Re1 P1 C1 -48.78(17) . . . . ?
Cl1 Re1 P1 C8 64.90(17) . . . . ?
Cl1 Re1 P1 C14 -172.8(3) . . . . ?
Cl1 Re1 P1 C14A -162.3(3) . . . . ?
Cl1 Re1 P2 C3 71.73(8) . . . . ?
Cl1 Re1 P2 C20 -41.17(11) . . . . ?
Cl1 Re1 P2 C26 -171.68(9) . . . . ?
Cl1 Re1 N1 C2 152.23(13) . . . . ?
Cl1 Re1 N1 C4 -88.96(13) . . . . ?
Cl1 Re1 N1 C5 33.23(14) . . . . ?
Cl2 Re1 P1 C1 -94.10(9) . . . . ?
Cl2 Re1 P1 C8 19.58(9) . . . . ?
Cl2 Re1 P1 C14 141.9(3) . . . . ?
Cl2 Re1 P1 C14A 152.4(3) . . . . ?
Cl2 Re1 P2 C3 26.19(13) . . . . ?
Cl2 Re1 P2 C20 -86.70(14) . . . . ?
Cl2 Re1 P2 C26 142.79(12) . . . . ?
Cl2 Re1 N1 C2 65.88(13) . . . . ?
Cl2 Re1 N1 C4 -175.31(13) . . . . ?
Cl2 Re1 N1 C5 -53.12(13) . . . . ?
Cl3 Re1 P1 C1 172.25(9) . . . . ?
Cl3 Re1 P1 C8 -74.07(10) . . . . ?
Cl3 Re1 P1 C14 48.2(3) . . . . ?
Cl3 Re1 P1 C14A 58.7(3) . . . . ?
Cl3 Re1 P2 C3 164.72(8) . . . . ?
Cl3 Re1 P2 C20 51.83(11) . . . . ?
Cl3 Re1 P2 C26 -78.68(9) . . . . ?
Cl3 Re1 N1 C2 -53.8(6) . . . . ?
Cl3 Re1 N1 C4 65.0(6) . . . . ?
Cl3 Re1 N1 C5 -172.8(5) . . . . ?
P1 Re1 P2 C3 -101.18(8) . . . . ?
P1 Re1 P2 C20 145.92(11) . . . . ?
P1 Re1 P2 C26 15.42(9) . . . . ?
P1 Re1 N1 C2 -21.86(13) . . . . ?
P1 Re1 N1 C4 96.94(13) . . . . ?
P1 Re1 N1 C5 -140.86(14) . . . . ?
P1 C1 C2 N1 -56.7(2) . . . . ?
P1 C8 C9 C10 179.0(3) . . . . ?
P1 C8 C13 C12 -179.2(2) . . . . ?
P1 C14 C15 C16 173.8(5) . . . . ?
P1 C14 C19 C18 -172.7(6) . . . . ?
P1 C14A C15A C16A 176.7(6) . . . . ?
P1 C14A C19A C18A -176.5(6) . . . . ?
P2 Re1 P1 C1 75.59(9) . . . . ?
P2 Re1 P1 C8 -170.73(9) . . . . ?
P2 Re1 P1 C14 -48.4(3) . . . . ?
P2 Re1 P1 C14A -37.9(3) . . . . ?
P2 Re1 N1 C2 -123.46(13) . . . . ?
P2 Re1 N1 C4 -4.66(13) . . . . ?
P2 Re1 N1 C5 117.53(14) . . . . ?
P2 C3 C4 N1 -55.2(2) . . . . ?
P2 C20 C21 C22 -179.7(3) . . . . ?
P2 C20 C25 C24 179.4(3) . . . . ?
P2 C26 C27 C28 -176.8(2) . . . . ?
P2 C26 C31 C30 176.2(2) . . . . ?
N1 Re1 P1 C1 -5.12(10) . . . . ?
N1 Re1 P1 C8 108.56(10) . . . . ?
N1 Re1 P1 C14 -129.1(3) . . . . ?
N1 Re1 P1 C14A -118.6(3) . . . . ?
N1 Re1 P2 C3 -19.97(9) . . . . ?
N1 Re1 P2 C20 -132.87(12) . . . . ?
N1 Re1 P2 C26 96.63(10) . . . . ?
N1 C5 C6 C7 177.3(2) . . . . ?
C1 P1 C8 C9 -10.8(3) . . . . ?
C1 P1 C8 C13 168.2(2) . . . . ?
C1 P1 C14 C15 17.9(6) . . . . ?
C1 P1 C14 C19 -170.4(5) . . . . ?
C1 P1 C14A C15A -2.9(7) . . . . ?
C1 P1 C14A C19A 179.6(5) . . . . ?
C2 N1 C4 C3 154.87(19) . . . . ?
C2 N1 C5 C6 48.5(3) . . . . ?
C3 P2 C20 C21 -130.4(3) . . . . ?
C3 P2 C20 C25 51.3(3) . . . . ?
C3 P2 C26 C27 2.6(2) . . . . ?
C3 P2 C26 C31 -175.57(19) . . . . ?
C4 N1 C2 C1 -71.8(2) . . . . ?
C4 N1 C5 C6 -68.4(3) . . . . ?
C5 N1 C2 C1 170.08(18) . . . . ?
C5 N1 C4 C3 -87.3(2) . . . . ?
C8 P1 C1 C2 -89.36(18) . . . . ?
C8 P1 C14 C15 -93.2(5) . . . . ?
C8 P1 C14 C19 78.4(6) . . . . ?
C8 P1 C14A C15A -111.5(6) . . . . ?
C8 P1 C14A C19A 71.0(5) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C8 C13 C12 -0.1(4) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C8 0.5(5) . . . . ?
C13 C8 C9 C10 -0.1(5) . . . . ?
C20 P2 C3 C4 170.18(16) . . . . ?
C20 P2 C26 C27 111.2(2) . . . . ?
C20 P2 C26 C31 -67.0(2) . . . . ?
C20 C21 C22 C23 0.8(5) . . . . ?
C21 C20 C25 C24 1.1(5) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C25 -0.5(7) . . . . ?
C23 C24 C25 C20 -0.1(7) . . . . ?
C25 C20 C21 C22 -1.4(5) . . . . ?
C26 P2 C3 C4 -83.65(17) . . . . ?
C26 P2 C20 C21 119.5(3) . . . . ?
C26 P2 C20 C25 -58.8(3) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C27 C26 C31 C30 -2.1(4) . . . . ?
C27 C28 C29 C30 -1.8(6) . . . . ?
C28 C29 C30 C31 1.1(5) . . . . ?
C29 C30 C31 C26 0.9(5) . . . . ?
C31 C26 C27 C28 1.4(4) . . . . ?
C14 P1 C1 C2 163.1(2) . . . . ?
C14 P1 C8 C9 104.8(3) . . . . ?
C14 P1 C8 C13 -76.1(3) . . . . ?
C14 P1 C14A C15A 167(2) . . . . ?
C14 P1 C14A C19A -10.6(16) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C15 C14 C19 C18 -1.3(10) . . . . ?
C15 C16 C17 C18 -1.1(11) . . . . ?
C16 C17 C18 C19 1.5(12) . . . . ?
C17 C18 C19 C14 -0.3(12) . . . . ?
C19 C14 C15 C16 1.7(9) . . . . ?
C14A P1 C1 C2 165.1(2) . . . . ?
C14A P1 C8 C9 94.0(4) . . . . ?
C14A P1 C8 C13 -86.9(3) . . . . ?
C14A P1 C14 C15 7.2(16) . . . . ?
C14A P1 C14 C19 179(2) . . . . ?
C14A C15A C16A C17A 0.6(11) . . . . ?
C15A C14A C19A C18A 5.8(10) . . . . ?
C15A C16A C17A C18A 4.9(12) . . . . ?
C16A C17A C18A C19A -4.6(12) . . . . ?
C17A C18A C19A C14A -0.8(11) . . . . ?
C19A C14A C15A C16A -5.8(10) . . . . ?

_vrf_PLAT201_I                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 5 Report
RESPONSE: During the refinement, we found that one of the phenyl rings
was disordered. We refined the involved atoms (C14 to C19) in two
arrangements, with site occupation factors restrained to sum to 1.0.
The alternate positions of the atoms have been marked with a final "A".
Final partial occupancies turned out to be 0.505 and 0.495.
Additional restraints were also imposed on disordered atoms to
improve the final modelling (DELU, SIMU, SADI and FLAT); disordered
atoms were refined only isotropically because anisotropic refinement
yielded a less satisfactory model.
The problem of voids (below) is discussed under the _refine_special_details
flag. The unit cell contains a highly disordered crystallization solvent
molecule, whose contribution to the overall scattering was treated by
means of the MASKS routine in OLEX. Despite the above limitations, we
believe that the chemical identity of the compound is unambiguous and
that the proposed solution can be regarded as acceptable.
;
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1532877'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;

_audit_creation_date             2015-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H31 Br3 N P2 Re'
_chemical_formula_sum            'C29 H31 Br3 N P2 Re'
_chemical_formula_weight         881.42
_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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   17.3668(5)
_cell_length_b                   17.2508(5)
_cell_length_c                   19.9883(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5988.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14761
_cell_measurement_temperature    298.0(1)
_cell_measurement_theta_min      2.6130
_cell_measurement_theta_max      30.5040
_exptl_absorpt_coefficient_mu    8.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             3376
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 The longest dimension of the specimen is somewhat exceeding.
 However, cutting the crystals to a smaller size proved unfeasible.
 After having destroyed several samples, we resolved to mount
 the smallest specimen left available. We minimized the effects
 of the variation of the diffracting volume by collecting a largely
 redundant data set (more than 61000 reflections) and by scaling
 the raw data through the SCALE3 ABSPACK scaling algorithm. This
 strategy proved not entirely successful (final Rint 0.1284),
 because of the rather high mu factor. Despite this, we think that
 the quality of the structure determination remains acceptable. 
;
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            61265
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         30.76
_diffrn_reflns_theta_min         2.35
_diffrn_ambient_temperature      298.0(1)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -6.00   88.00   0.2500   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1412   77.0000 -120.0000 376

#__ type_ start__ end____ width___ exp.time_
  2 omega   48.00   78.00   0.2500   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1412   77.0000    0.0000 120

#__ type_ start__ end____ width___ exp.time_
  3 omega  -47.00   33.00   0.2500   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1412  -57.0000  120.0000 320

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   52.00   0.2500   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1412  -77.0000 -120.0000 400

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   20.00   0.2500   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2974  -99.0000  120.0000 180

#__ type_ start__ end____ width___ exp.time_
  6 omega  -44.00   47.00   0.2500   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2974   57.0000    0.0000 364

#__ type_ start__ end____ width___ exp.time_
  7 omega  -99.00  -53.00   0.2500   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2974  179.0000  -30.0000 184
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0018935000
_diffrn_orient_matrix_UB_12      0.0019170000
_diffrn_orient_matrix_UB_13      -0.0354202000
_diffrn_orient_matrix_UB_21      0.0407146000
_diffrn_orient_matrix_UB_22      -0.0020979000
_diffrn_orient_matrix_UB_23      -0.0017524000
_diffrn_orient_matrix_UB_31      -0.0022500000
_diffrn_orient_matrix_UB_32      -0.0410274000
_diffrn_orient_matrix_UB_33      -0.0015415000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0.0(1)
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_number         2
_reflns_number_gt                6109
_reflns_number_total             8716
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.496
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         8716
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0340P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1163
_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. 

further refinement details

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1 ∼ C2A-C1
 with sigma of 0.02
 C4-C3 ∼ C4A-C3
 with sigma of 0.02
 N1-C4 ∼ N1-C4A
 with sigma of 0.02
 N1-C2 ∼ N1-C2A
 with sigma of 0.02
 N1-C5A ∼ N1-C5
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2 ∼ C2A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C4 ∼ C4A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C5 ∼ C5A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
5. Others
 Sof(H1BC)=Sof(H1BD)=Sof(H3BC)=Sof(H3BD)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C4A)=
 Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(H3AA)=Sof(H3AB)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1AA,H1AB), C1(H1BC,H1BD), C3(H3AA,H3AB), C3(H3BC,H3BD), C2(H2A,H2B),
 C4(H4A,H4B), C2A(H2AA,H2AB), C4A(H4AA,H4AB)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29)
6.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C5A(H5AA,H5AB,H5AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Re Re 0.277865(12) 0.077163(11) 0.938393(11) 0.03720(8) Uani 1 d A . . U
Br1 Br 0.41106(4) 0.11648(4) 0.90258(4) 0.06352(18) Uani 1 d . . . U
Br2 Br 0.14498(3) 0.03337(3) 0.96893(3) 0.05138(15) Uani 1 d . . . U
Br3 Br 0.21973(4) 0.19243(3) 0.87859(3) 0.05284(16) Uani 1 d . . . U
P1 P 0.29562(9) 0.13738(8) 1.04657(7) 0.0423(3) Uani 1 d A . . U
P2 P 0.27851(8) -0.01276(8) 0.84600(8) 0.0440(3) Uani 1 d A . . U
N1 N 0.3262(3) -0.0255(2) 0.9938(2) 0.0479(10) Uani 1 d . . D U
C1 C 0.3146(4) 0.0513(3) 1.0990(3) 0.0540(14) Uani 1 d . . D U
H1AA H 0.3683 0.0514 1.1125 0.065 Uiso 0.570(9) calc A 1 R .
H1AB H 0.2834 0.0541 1.1391 0.065 Uiso 0.570(9) calc A 1 R .
H1BC H 0.3410 0.0659 1.1398 0.065 Uiso 0.430(9) calc A 2 R .
H1BD H 0.2669 0.0254 1.1106 0.065 Uiso 0.430(9) calc A 2 R .
C3 C 0.3341(4) -0.0934(3) 0.8828(3) 0.0610(16) Uani 1 d . . D U
H3AA H 0.3236 -0.1415 0.8594 0.073 Uiso 0.570(9) calc A 1 R .
H3AB H 0.3889 -0.0828 0.8806 0.073 Uiso 0.570(9) calc A 1 R .
H3BC H 0.2992 -0.1359 0.8921 0.073 Uiso 0.430(9) calc A 2 R .
H3BD H 0.3712 -0.1114 0.8500 0.073 Uiso 0.430(9) calc A 2 R .
C6 C 0.3792(4) 0.2009(3) 1.0552(3) 0.0485(12) Uani 1 d . . . U
C7 C 0.4382(4) 0.1892(4) 1.1006(4) 0.0662(17) Uani 1 d A . . U
H7 H 0.4376 0.1462 1.1287 0.079 Uiso 1 calc . . R .
C8 C 0.4980(4) 0.2422(5) 1.1040(5) 0.080(2) Uani 1 d . . . U
H8 H 0.5380 0.2344 1.1343 0.095 Uiso 1 calc A . R .
C9 C 0.4990(5) 0.3055(5) 1.0636(5) 0.079(2) Uani 1 d A . . U
H9 H 0.5394 0.3407 1.0667 0.095 Uiso 1 calc . . R .
C10 C 0.4412(5) 0.3181(4) 1.0183(4) 0.0745(19) Uani 1 d . . . U
H10 H 0.4424 0.3615 0.9908 0.089 Uiso 1 calc A . R .
C11 C 0.3805(4) 0.2653(4) 1.0137(3) 0.0600(15) Uani 1 d A . . U
H11 H 0.3412 0.2733 0.9829 0.072 Uiso 1 calc . . R .
C12 C 0.2224(3) 0.1937(3) 1.0908(3) 0.0438(11) Uani 1 d . . . U
C13 C 0.2352(4) 0.2204(4) 1.1550(3) 0.0548(14) Uani 1 d A . . U
H13 H 0.2818 0.2096 1.1759 0.066 Uiso 1 calc . . R .
C14 C 0.1809(5) 0.2623(4) 1.1884(3) 0.0686(18) Uani 1 d . . . U
H14 H 0.1903 0.2786 1.2320 0.082 Uiso 1 calc A . R .
C15 C 0.1125(4) 0.2806(4) 1.1580(4) 0.0649(16) Uani 1 d A . . U
H15 H 0.0757 0.3096 1.1807 0.078 Uiso 1 calc . . R .
C16 C 0.0985(4) 0.2559(4) 1.0938(3) 0.0579(15) Uani 1 d . . . U
H16 H 0.0521 0.2681 1.0732 0.069 Uiso 1 calc A . R .
C17 C 0.1530(4) 0.2132(3) 1.0599(3) 0.0486(13) Uani 1 d A . . U
H17 H 0.1435 0.1972 1.0163 0.058 Uiso 1 calc . . R .
C18 C 0.3262(3) 0.0082(3) 0.7671(3) 0.0481(12) Uani 1 d . . . U
C19 C 0.3351(5) 0.0833(4) 0.7452(4) 0.069(2) Uani 1 d A . . U
H19 H 0.3182 0.1244 0.7715 0.082 Uiso 1 calc . . R .
C20 C 0.3691(5) 0.0973(4) 0.6839(4) 0.074(2) Uani 1 d . . . U
H20 H 0.3744 0.1481 0.6691 0.089 Uiso 1 calc A . R .
C21 C 0.3951(4) 0.0383(4) 0.6447(3) 0.0638(16) Uani 1 d A . . U
H21 H 0.4192 0.0488 0.6042 0.077 Uiso 1 calc . . R .
C22 C 0.3854(4) -0.0359(4) 0.6655(3) 0.0636(16) Uani 1 d . . . U
H22 H 0.4016 -0.0765 0.6384 0.076 Uiso 1 calc A . R .
C23 C 0.3516(3) -0.0516(3) 0.7265(3) 0.0530(13) Uani 1 d A . . U
H23 H 0.3459 -0.1027 0.7405 0.064 Uiso 1 calc . . R .
C24 C 0.1881(4) -0.0532(4) 0.8169(3) 0.0557(14) Uani 1 d . . . U
C25 C 0.1367(4) -0.0037(5) 0.7860(4) 0.0727(18) Uani 1 d A . . U
H25 H 0.1487 0.0486 0.7816 0.087 Uiso 1 calc . . R .
C26 C 0.0669(5) -0.0316(6) 0.7611(4) 0.089(2) Uani 1 d . . . U
H26 H 0.0327 0.0018 0.7400 0.107 Uiso 1 calc A . R .
C27 C 0.0491(6) -0.1085(6) 0.7681(5) 0.102(3) Uani 1 d A . . U
H27 H 0.0028 -0.1272 0.7511 0.122 Uiso 1 calc . . R .
C28 C 0.0980(6) -0.1573(6) 0.7995(6) 0.104(3) Uani 1 d . . . U
H28 H 0.0845 -0.2090 0.8052 0.124 Uiso 1 calc A . R .
C29 C 0.1677(5) -0.1311(4) 0.8230(4) 0.078(2) Uani 1 d A . . U
H29 H 0.2016 -0.1656 0.8432 0.093 Uiso 1 calc . . R .
C2 C 0.2966(7) -0.0263(6) 1.0613(5) 0.053(2) Uani 0.570(9) d A 1 D U
H2A H 0.3192 -0.0692 1.0856 0.063 Uiso 0.570(9) calc A 1 R .
H2B H 0.2413 -0.0341 1.0600 0.063 Uiso 0.570(9) calc A 1 R .
C4 C 0.3075(7) -0.0981(5) 0.9545(5) 0.054(2) Uani 0.570(9) d A 1 D U
H4A H 0.3318 -0.1423 0.9759 0.065 Uiso 0.570(9) calc A 1 R .
H4B H 0.2522 -0.1065 0.9554 0.065 Uiso 0.570(9) calc A 1 R .
C5 C 0.4155(6) -0.0251(7) 0.9985(7) 0.063(3) Uani 0.570(9) d A 1 D U
H5A H 0.4371 -0.0285 0.9544 0.094 Uiso 0.570(9) calc A 1 GR .
H5B H 0.4323 -0.0686 1.0247 0.094 Uiso 0.570(9) calc A 1 GR .
H5C H 0.4323 0.0221 1.0194 0.094 Uiso 0.570(9) calc A 1 GR .
C2A C 0.3655(8) -0.0014(8) 1.0561(6) 0.054(3) Uani 0.430(9) d A 2 D U
H2AA H 0.4126 0.0257 1.0449 0.065 Uiso 0.430(9) calc A 2 R .
H2AB H 0.3792 -0.0472 1.0818 0.065 Uiso 0.430(9) calc A 2 R .
C4A C 0.3785(8) -0.0716(7) 0.9496(6) 0.054(3) Uani 0.430(9) d A 2 D U
H4AA H 0.3946 -0.1184 0.9725 0.065 Uiso 0.430(9) calc A 2 R .
H4AB H 0.4241 -0.0414 0.9390 0.065 Uiso 0.430(9) calc A 2 R .
C5A C 0.2641(9) -0.0836(7) 1.0196(9) 0.057(4) Uani 0.430(9) d A 2 D U
H5AA H 0.2305 -0.0577 1.0505 0.085 Uiso 0.430(9) calc A 2 GR .
H5AB H 0.2890 -0.1262 1.0418 0.085 Uiso 0.430(9) calc A 2 GR .
H5AC H 0.2347 -0.1028 0.9825 0.085 Uiso 0.430(9) calc A 2 GR .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re Br1 2.5146(7) . ?
Re Br2 2.5038(6) . ?
Re Br3 2.5302(6) . ?
Re P1 2.4186(15) . ?
Re P2 2.4118(15) . ?
Re N1 2.252(4) . ?
P1 C1 1.847(6) . ?
P1 C6 1.827(6) . ?
P1 C12 1.829(6) . ?
P2 C3 1.845(6) . ?
P2 C18 1.819(6) . ?
P2 C24 1.814(7) . ?
N1 C2 1.445(10) . ?
N1 C4 1.513(11) . ?
N1 C5 1.553(10) . ?
N1 C2A 1.480(12) . ?
N1 C4A 1.494(13) . ?
N1 C5A 1.560(12) . ?
C1 H1AA 0.9700 . ?
C1 H1AB 0.9700 . ?
C1 H1BC 0.9700 . ?
C1 H1BD 0.9700 . ?
C1 C2 1.567(12) . ?
C1 C2A 1.530(13) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C4 1.509(12) . ?
C3 C4A 1.588(14) . ?
C6 C7 1.384(9) . ?
C6 C11 1.386(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.358(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(8) . ?
C12 C17 1.395(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.361(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(8) . ?
C18 C23 1.384(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.357(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(10) . ?
C24 C29 1.394(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.396(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.351(14) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(12) . ?
C29 H29 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 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
Br1 Re Br3 91.18(2) . . ?
Br2 Re Br1 177.02(2) . . ?
Br2 Re Br3 89.11(2) . . ?
P1 Re Br1 91.23(4) . . ?
P1 Re Br2 91.67(4) . . ?
P1 Re Br3 97.80(4) . . ?
P2 Re Br1 87.21(4) . . ?
P2 Re Br2 89.82(4) . . ?
P2 Re Br3 98.37(4) . . ?
P2 Re P1 163.78(5) . . ?
N1 Re Br1 90.51(12) . . ?
N1 Re Br2 89.23(12) . . ?
N1 Re Br3 178.15(12) . . ?
N1 Re P1 81.42(13) . . ?
N1 Re P2 82.45(13) . . ?
C1 P1 Re 100.6(2) . . ?
C6 P1 Re 116.31(19) . . ?
C6 P1 C1 106.7(3) . . ?
C6 P1 C12 100.8(3) . . ?
C12 P1 Re 124.90(19) . . ?
C12 P1 C1 106.1(3) . . ?
C3 P2 Re 100.5(2) . . ?
C18 P2 Re 122.59(19) . . ?
C18 P2 C3 104.9(3) . . ?
C24 P2 Re 119.3(2) . . ?
C24 P2 C3 106.9(3) . . ?
C24 P2 C18 101.1(3) . . ?
C2 N1 Re 109.5(5) . . ?
C2 N1 C4 113.6(6) . . ?
C2 N1 C5 107.4(7) . . ?
C2 N1 C2A 51.7(8) . . ?
C2 N1 C4A 139.8(7) . . ?
C2 N1 C5A 55.8(8) . . ?
C4 N1 Re 108.4(5) . . ?
C4 N1 C5 104.5(7) . . ?
C4 N1 C5A 59.4(8) . . ?
C5 N1 Re 113.5(5) . . ?
C5 N1 C5A 132.3(8) . . ?
C2A N1 Re 111.4(6) . . ?
C2A N1 C4 140.2(7) . . ?
C2A N1 C5 59.2(7) . . ?
C2A N1 C4A 111.5(8) . . ?
C2A N1 C5A 102.7(9) . . ?
C4A N1 Re 110.8(5) . . ?
C4A N1 C4 52.0(8) . . ?
C4A N1 C5 55.4(7) . . ?
C4A N1 C5A 105.9(9) . . ?
C5A N1 Re 114.2(6) . . ?
P1 C1 H1AA 109.2 . . ?
P1 C1 H1AB 109.2 . . ?
P1 C1 H1BC 110.7 . . ?
P1 C1 H1BD 110.7 . . ?
H1AA C1 H1AB 107.9 . . ?
H1AA C1 H1BC 46.4 . . ?
H1AA C1 H1BD 139.0 . . ?
H1AB C1 H1BC 63.6 . . ?
H1AB C1 H1BD 49.2 . . ?
H1BC C1 H1BD 108.8 . . ?
C2 C1 P1 112.2(5) . . ?
C2 C1 H1AA 109.2 . . ?
C2 C1 H1AB 109.2 . . ?
C2 C1 H1BC 136.2 . . ?
C2 C1 H1BD 63.3 . . ?
C2A C1 P1 105.3(6) . . ?
C2A C1 H1AA 66.6 . . ?
C2A C1 H1AB 144.7 . . ?
C2A C1 H1BC 110.7 . . ?
C2A C1 H1BD 110.7 . . ?
C2A C1 C2 48.6(7) . . ?
P2 C3 H3AA 110.7 . . ?
P2 C3 H3AB 110.7 . . ?
P2 C3 H3BC 108.7 . . ?
P2 C3 H3BD 108.7 . . ?
H3AA C3 H3AB 108.8 . . ?
H3AA C3 H3BC 47.8 . . ?
H3AA C3 H3BD 61.7 . . ?
H3AB C3 H3BC 139.7 . . ?
H3AB C3 H3BD 51.4 . . ?
H3BC C3 H3BD 107.6 . . ?
C4 C3 P2 105.0(5) . . ?
C4 C3 H3AA 110.7 . . ?
C4 C3 H3AB 110.7 . . ?
C4 C3 H3BC 65.5 . . ?
C4 C3 H3BD 145.8 . . ?
C4 C3 C4A 50.3(7) . . ?
C4A C3 P2 114.2(5) . . ?
C4A C3 H3AA 134.4 . . ?
C4A C3 H3AB 61.2 . . ?
C4A C3 H3BC 108.7 . . ?
C4A C3 H3BD 108.7 . . ?
C7 C6 P1 124.2(5) . . ?
C7 C6 C11 119.8(6) . . ?
C11 C6 P1 115.9(5) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(7) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(8) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(7) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(7) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 C10 119.7(7) . . ?
C6 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 P1 121.0(5) . . ?
C13 C12 C17 118.0(6) . . ?
C17 C12 P1 120.9(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(6) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(6) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(6) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(6) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.3(6) . . ?
C16 C17 H17 119.9 . . ?
C19 C18 P2 120.9(5) . . ?
C19 C18 C23 118.7(6) . . ?
C23 C18 P2 120.3(5) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(6) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(7) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(6) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(6) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.4(6) . . ?
C22 C23 H23 119.8 . . ?
C25 C24 P2 117.6(5) . . ?
C25 C24 C29 118.1(7) . . ?
C29 C24 P2 124.3(6) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(8) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(9) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(9) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(9) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.7(9) . . ?
C28 C29 H29 119.6 . . ?
N1 C2 C1 111.7(7) . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C3 C4 N1 112.4(7) . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
N1 C2A C1 111.9(8) . . ?
N1 C2A H2AA 109.2 . . ?
N1 C2A H2AB 109.2 . . ?
C1 C2A H2AA 109.2 . . ?
C1 C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?
N1 C4A C3 109.1(8) . . ?
N1 C4A H4AA 109.9 . . ?
N1 C4A H4AB 109.9 . . ?
C3 C4A H4AA 109.9 . . ?
C3 C4A H4AB 109.9 . . ?
H4AA C4A H4AB 108.3 . . ?
N1 C5A H5AA 109.5 . . ?
N1 C5A H5AB 109.5 . . ?
N1 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?

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
Re P1 C1 C2 -11.5(6) . . . . ?
Re P1 C1 C2A 39.5(6) . . . . ?
Re P1 C6 C7 -119.9(5) . . . . ?
Re P1 C6 C11 61.7(5) . . . . ?
Re P1 C12 C13 174.3(4) . . . . ?
Re P1 C12 C17 -7.8(6) . . . . ?
Re P2 C3 C4 38.7(6) . . . . ?
Re P2 C3 C4A -14.2(7) . . . . ?
Re P2 C18 C19 -28.0(7) . . . . ?
Re P2 C18 C23 154.7(4) . . . . ?
Re P2 C24 C25 68.4(6) . . . . ?
Re P2 C24 C29 -112.6(6) . . . . ?
Re N1 C2 C1 -56.5(8) . . . . ?
Re N1 C4 C3 53.9(9) . . . . ?
Re N1 C2A C1 51.0(11) . . . . ?
Re N1 C4A C3 -53.6(9) . . . . ?
Br1 Re P1 C1 -102.3(2) . . . . ?
Br1 Re P1 C6 12.4(2) . . . . ?
Br1 Re P1 C12 139.3(2) . . . . ?
Br1 Re P2 C3 80.9(2) . . . . ?
Br1 Re P2 C18 -34.5(2) . . . . ?
Br1 Re P2 C24 -162.9(3) . . . . ?
Br1 Re N1 C2 129.0(5) . . . . ?
Br1 Re N1 C4 -106.6(5) . . . . ?
Br1 Re N1 C5 9.0(6) . . . . ?
Br1 Re N1 C2A 73.6(7) . . . . ?
Br1 Re N1 C4A -51.1(6) . . . . ?
Br1 Re N1 C5A -170.6(8) . . . . ?
Br2 Re P1 C1 77.0(2) . . . . ?
Br2 Re P1 C6 -168.3(2) . . . . ?
Br2 Re P1 C12 -41.4(2) . . . . ?
Br2 Re P2 C3 -99.3(2) . . . . ?
Br2 Re P2 C18 145.4(2) . . . . ?
Br2 Re P2 C24 17.0(3) . . . . ?
Br2 Re N1 C2 -54.0(5) . . . . ?
Br2 Re N1 C4 70.4(5) . . . . ?
Br2 Re N1 C5 -173.9(6) . . . . ?
Br2 Re N1 C2A -109.4(7) . . . . ?
Br2 Re N1 C4A 125.9(6) . . . . ?
Br2 Re N1 C5A 6.4(8) . . . . ?
Br3 Re P1 C1 166.3(2) . . . . ?
Br3 Re P1 C6 -79.0(2) . . . . ?
Br3 Re P1 C12 47.9(2) . . . . ?
Br3 Re P2 C3 171.7(2) . . . . ?
Br3 Re P2 C18 56.3(2) . . . . ?
Br3 Re P2 C24 -72.1(3) . . . . ?
Br3 Re N1 C2 -27(4) . . . . ?
Br3 Re N1 C4 97(4) . . . . ?
Br3 Re N1 C5 -147(4) . . . . ?
Br3 Re N1 C2A -83(4) . . . . ?
Br3 Re N1 C4A 153(4) . . . . ?
Br3 Re N1 C5A 33(4) . . . . ?
P1 Re P2 C3 -3.9(3) . . . . ?
P1 Re P2 C18 -119.3(3) . . . . ?
P1 Re P2 C24 112.3(3) . . . . ?
P1 Re N1 C2 37.9(5) . . . . ?
P1 Re N1 C4 162.2(5) . . . . ?
P1 Re N1 C5 -82.1(6) . . . . ?
P1 Re N1 C2A -17.5(7) . . . . ?
P1 Re N1 C4A -142.3(7) . . . . ?
P1 Re N1 C5A 98.2(8) . . . . ?
P1 C1 C2 N1 44.6(9) . . . . ?
P1 C1 C2A N1 -61.1(10) . . . . ?
P1 C6 C7 C8 -178.4(6) . . . . ?
P1 C6 C11 C10 178.2(5) . . . . ?
P1 C12 C13 C14 -179.9(5) . . . . ?
P1 C12 C17 C16 -179.8(5) . . . . ?
P2 Re P1 C1 -18.1(3) . . . . ?
P2 Re P1 C6 96.6(3) . . . . ?
P2 Re P1 C12 -136.5(3) . . . . ?
P2 Re N1 C2 -143.9(5) . . . . ?
P2 Re N1 C4 -19.5(5) . . . . ?
P2 Re N1 C5 96.2(6) . . . . ?
P2 Re N1 C2A 160.7(7) . . . . ?
P2 Re N1 C4A 36.0(6) . . . . ?
P2 Re N1 C5A -83.5(8) . . . . ?
P2 C3 C4 N1 -63.1(9) . . . . ?
P2 C3 C4A N1 44.2(10) . . . . ?
P2 C18 C19 C20 -177.7(6) . . . . ?
P2 C18 C23 C22 177.7(5) . . . . ?
P2 C24 C25 C26 178.5(6) . . . . ?
P2 C24 C29 C28 -179.8(7) . . . . ?
N1 Re P1 C1 -12.0(3) . . . . ?
N1 Re P1 C6 102.7(3) . . . . ?
N1 Re P1 C12 -130.4(3) . . . . ?
N1 Re P2 C3 -10.0(3) . . . . ?
N1 Re P2 C18 -125.4(3) . . . . ?
N1 Re P2 C24 106.2(3) . . . . ?
C1 P1 C6 C7 -8.6(6) . . . . ?
C1 P1 C6 C11 173.0(5) . . . . ?
C1 P1 C12 C13 58.5(6) . . . . ?
C1 P1 C12 C17 -123.6(5) . . . . ?
C3 P2 C18 C19 -141.2(6) . . . . ?
C3 P2 C18 C23 41.5(6) . . . . ?
C3 P2 C24 C25 -178.8(5) . . . . ?
C3 P2 C24 C29 0.3(7) . . . . ?
C6 P1 C1 C2 -133.3(6) . . . . ?
C6 P1 C1 C2A -82.3(7) . . . . ?
C6 P1 C12 C13 -52.5(5) . . . . ?
C6 P1 C12 C17 125.3(5) . . . . ?
C6 C7 C8 C9 0.5(12) . . . . ?
C7 C6 C11 C10 -0.3(10) . . . . ?
C7 C8 C9 C10 -0.5(12) . . . . ?
C8 C9 C10 C11 0.1(11) . . . . ?
C9 C10 C11 C6 0.3(11) . . . . ?
C11 C6 C7 C8 -0.1(10) . . . . ?
C12 P1 C1 C2 119.8(6) . . . . ?
C12 P1 C1 C2A 170.8(6) . . . . ?
C12 P1 C6 C7 102.0(6) . . . . ?
C12 P1 C6 C11 -76.4(5) . . . . ?
C12 C13 C14 C15 -1.6(11) . . . . ?
C13 C12 C17 C16 -1.8(9) . . . . ?
C13 C14 C15 C16 0.6(11) . . . . ?
C14 C15 C16 C17 -0.2(10) . . . . ?
C15 C16 C17 C12 0.9(10) . . . . ?
C17 C12 C13 C14 2.2(9) . . . . ?
C18 P2 C3 C4 166.7(6) . . . . ?
C18 P2 C3 C4A 113.8(7) . . . . ?
C18 P2 C24 C25 -69.3(6) . . . . ?
C18 P2 C24 C29 109.7(6) . . . . ?
C18 C19 C20 C21 -0.8(13) . . . . ?
C19 C18 C23 C22 0.3(10) . . . . ?
C19 C20 C21 C22 1.9(13) . . . . ?
C20 C21 C22 C23 -1.9(11) . . . . ?
C21 C22 C23 C18 0.8(10) . . . . ?
C23 C18 C19 C20 -0.3(11) . . . . ?
C24 P2 C3 C4 -86.5(6) . . . . ?
C24 P2 C3 C4A -139.3(7) . . . . ?
C24 P2 C18 C19 107.8(6) . . . . ?
C24 P2 C18 C23 -69.5(6) . . . . ?
C24 C25 C26 C27 0.6(12) . . . . ?
C25 C24 C29 C28 -0.8(11) . . . . ?
C25 C26 C27 C28 0.8(14) . . . . ?
C26 C27 C28 C29 -2.1(15) . . . . ?
C27 C28 C29 C24 2.1(14) . . . . ?
C29 C24 C25 C26 -0.6(11) . . . . ?
C2 N1 C4 C3 175.8(8) . . . . ?
C2 N1 C2A C1 -47.4(8) . . . . ?
C2 N1 C4A C3 126.2(10) . . . . ?
C2 C1 C2A N1 45.2(8) . . . . ?
C4 N1 C2 C1 -177.8(7) . . . . ?
C4 N1 C2A C1 -128.7(11) . . . . ?
C4 N1 C4A C3 44.1(7) . . . . ?
C4 C3 C4A N1 -45.6(7) . . . . ?
C5 N1 C2 C1 67.2(9) . . . . ?
C5 N1 C4 C3 -67.4(9) . . . . ?
C5 N1 C2A C1 156.3(13) . . . . ?
C5 N1 C4A C3 -158.4(12) . . . . ?
C2A N1 C2 C1 45.9(8) . . . . ?
C2A N1 C4 C3 -126.4(12) . . . . ?
C2A N1 C4A C3 -178.2(9) . . . . ?
C2A C1 C2 N1 -46.6(8) . . . . ?
C4A N1 C2 C1 123.8(11) . . . . ?
C4A N1 C4 C3 -48.4(8) . . . . ?
C4A N1 C2A C1 175.3(9) . . . . ?
C4A C3 C4 N1 46.1(7) . . . . ?
C5A N1 C2 C1 -163.1(12) . . . . ?
C5A N1 C4 C3 161.7(12) . . . . ?
C5A N1 C2A C1 -71.7(11) . . . . ?
C5A N1 C4A C3 70.8(10) . . . . ?
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1532873'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;

_audit_creation_date             2012-04-16
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H33 Cl3 N P2 Re'
_chemical_formula_sum            'C30 H33 Cl3 N P2 Re'
_chemical_formula_weight         762.06
_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'
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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3950(3)
_cell_length_b                   18.9802(4)
_cell_length_c                   13.2976(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.107(3)
_cell_angle_gamma                90.00
_cell_volume                     2898.39(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14169
_cell_measurement_temperature    294.4(1)
_cell_measurement_theta_max      28.8942
_cell_measurement_theta_min      2.0686
_exptl_absorpt_coefficient_mu    4.601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.47 (release 21-12-2010 CrysAlis171 .NET)
(compiled Dec 21 2010,18:08:13)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38682
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         2.07
_diffrn_ambient_temperature      294.4(1)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -88.00  -62.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1853  179.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -93.00  -41.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1853  151.0000   13.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega   39.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2634 -151.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00   76.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2634    0.0000  150.0000 127

#__ type_ start__ end____ width___ exp.time_
  5 omega  -78.00   13.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1853  -77.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega  -13.00   69.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2634   77.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
  7 omega  -11.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2634   77.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
  8 omega  -53.00   55.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2634  -38.0000   90.0000 108

#__ type_ start__ end____ width___ exp.time_
  9 omega  -47.00   96.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2634    0.0000  -90.0000 143
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0040226000
_diffrn_orient_matrix_UB_12      -0.0367785000
_diffrn_orient_matrix_UB_13      -0.0101774000
_diffrn_orient_matrix_UB_21      -0.0139693000
_diffrn_orient_matrix_UB_22      -0.0054640000
_diffrn_orient_matrix_UB_23      0.0464520000
_diffrn_orient_matrix_UB_31      -0.0600538000
_diffrn_orient_matrix_UB_32      0.0037358000
_diffrn_orient_matrix_UB_33      -0.0324413000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0.0(1)
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_number         2
_reflns_number_gt                5710
_reflns_number_total             6998
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.47 (release 21-12-2010 CrysAlis171 .NET)
(compiled Dec 21 2010,18:08:13)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.47 (release 21-12-2010 CrysAlis171 .NET)
(compiled Dec 21 2010,18:08:13)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.47 (release 21-12-2010 CrysAlis171 .NET)
(compiled Dec 21 2010,18:08:13)
;
_computing_molecular_graphics    'SHELXTL NT vers.5.10 (Sheldrick, 1999)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.379
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6998
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0343P)²+0.7678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0714
_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. 
;
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re 0.311384(12) 0.833812(7) 0.183366(11) 0.02364(5) Uani 1 1 d . . .
Cl1 Cl 0.37251(8) 0.71239(5) 0.22337(8) 0.0369(2) Uani 1 1 d . . .
Cl2 Cl 0.32373(9) 0.83812(5) 0.36927(7) 0.0349(2) Uani 1 1 d . . .
Cl3 Cl 0.49980(8) 0.87678(5) 0.22186(8) 0.0391(2) Uani 1 1 d . . .
P1 P 0.23688(8) 0.95161(5) 0.16961(7) 0.02556(19) Uani 1 1 d . . .
P2 P 0.28058(8) 0.79922(5) 0.00043(8) 0.0276(2) Uani 1 1 d . . .
N1 N 0.1197(2) 0.80531(15) 0.1298(2) 0.0257(6) Uani 1 1 d . . .
C1 C 0.0798(3) 0.93546(18) 0.1140(3) 0.0317(8) Uani 1 1 d . . .
H1A H 0.0400 0.9729 0.1359 0.038 Uiso 1 1 calc R . .
H1B H 0.0513 0.9347 0.0353 0.038 Uiso 1 1 calc R . .
C2 C 0.0554(3) 0.86533(19) 0.1557(3) 0.0302(8) Uani 1 1 d . . .
H2A H 0.0776 0.8682 0.2337 0.036 Uiso 1 1 calc R . .
H2B H -0.0276 0.8559 0.1238 0.036 Uiso 1 1 calc R . .
C3 C 0.1431(3) 0.7519(2) -0.0330(3) 0.0326(8) Uani 1 1 d . . .
H3A H 0.1056 0.7469 -0.1111 0.039 Uiso 1 1 calc R . .
H3B H 0.1580 0.7052 -0.0013 0.039 Uiso 1 1 calc R . .
C4 C 0.0637(3) 0.7913(2) 0.0097(3) 0.0317(8) Uani 1 1 d . . .
H4A H -0.0068 0.7640 -0.0049 0.038 Uiso 1 1 calc R . .
H4B H 0.0419 0.8358 -0.0285 0.038 Uiso 1 1 calc R . .
C5 C 0.1043(3) 0.7405(2) 0.1904(3) 0.0372(9) Uani 1 1 d . . .
H5A H 0.1384 0.7005 0.1676 0.045 Uiso 1 1 calc R . .
H5B H 0.1488 0.7476 0.2672 0.045 Uiso 1 1 calc R . .
C6 C -0.0187(4) 0.7209(2) 0.1767(4) 0.0503(11) Uani 1 1 d . . .
H6A H -0.0519 0.7581 0.2047 0.075 Uiso 1 1 calc R . .
H6B H -0.0176 0.6782 0.2156 0.075 Uiso 1 1 calc R . .
H6C H -0.0647 0.7141 0.1011 0.075 Uiso 1 1 calc R . .
C7 C 0.2648(3) 0.99768(19) 0.2977(3) 0.0330(8) Uani 1 1 d . . .
C8 C 0.1818(4) 1.0052(2) 0.3412(3) 0.0402(10) Uani 1 1 d . . .
H8 H 0.1075 0.9872 0.3044 0.048 Uiso 1 1 calc R . .
C9 C 0.2071(5) 1.0398(2) 0.4407(4) 0.0600(14) Uani 1 1 d . . .
H9 H 0.1500 1.0450 0.4697 0.072 Uiso 1 1 calc R . .
C10 C 0.3156(5) 1.0655(2) 0.4938(4) 0.0598(15) Uani 1 1 d . . .
H10 H 0.3332 1.0875 0.5605 0.072 Uiso 1 1 calc R . .
C11 C 0.3999(5) 1.0597(2) 0.4512(4) 0.0564(14) Uani 1 1 d . . .
H11 H 0.4736 1.0785 0.4880 0.068 Uiso 1 1 calc R . .
C12 C 0.3744(4) 1.0253(2) 0.3515(3) 0.0443(10) Uani 1 1 d . . .
H12 H 0.4312 1.0212 0.3219 0.053 Uiso 1 1 calc R . .
C13 C 0.2618(3) 1.02345(18) 0.0900(3) 0.0290(8) Uani 1 1 d . . .
C14 C 0.2224(3) 1.0914(2) 0.0996(3) 0.0383(9) Uani 1 1 d . . .
H14 H 0.1827 1.0995 0.1456 0.046 Uiso 1 1 calc R . .
C15 C 0.2427(4) 1.1464(2) 0.0407(4) 0.0461(11) Uani 1 1 d . . .
H15 H 0.2173 1.1916 0.0475 0.055 Uiso 1 1 calc R . .
C16 C 0.3004(4) 1.1342(2) -0.0277(4) 0.0502(12) Uani 1 1 d . . .
H16 H 0.3118 1.1709 -0.0689 0.060 Uiso 1 1 calc R . .
C17 C 0.3410(4) 1.0686(2) -0.0357(4) 0.0550(12) Uani 1 1 d . . .
H17 H 0.3808 1.0609 -0.0816 0.066 Uiso 1 1 calc R . .
C18 C 0.3230(4) 1.0133(2) 0.0243(3) 0.0431(10) Uani 1 1 d . . .
H18 H 0.3528 0.9690 0.0199 0.052 Uiso 1 1 calc R . .
C19 C 0.3773(3) 0.73467(19) -0.0232(3) 0.0351(9) Uani 1 1 d . . .
C20 C 0.4939(4) 0.7303(2) 0.0455(4) 0.0455(10) Uani 1 1 d . . .
H20 H 0.5229 0.7587 0.1069 0.055 Uiso 1 1 calc R . .
C21 C 0.5665(5) 0.6832(3) 0.0218(5) 0.0589(14) Uani 1 1 d . . .
H21 H 0.6446 0.6811 0.0672 0.071 Uiso 1 1 calc R . .
C22 C 0.5269(6) 0.6407(3) -0.0650(5) 0.0704(17) Uani 1 1 d . . .
H22 H 0.5774 0.6096 -0.0793 0.084 Uiso 1 1 calc R . .
C23 C 0.4110(6) 0.6431(3) -0.1331(5) 0.0636(15) Uani 1 1 d . . .
H23 H 0.3828 0.6129 -0.1923 0.076 Uiso 1 1 calc R . .
C24 C 0.3360(4) 0.6910(2) -0.1129(4) 0.0481(11) Uani 1 1 d . . .
H24 H 0.2584 0.6935 -0.1598 0.058 Uiso 1 1 calc R . .
C25 C 0.2618(3) 0.8596(2) -0.1124(3) 0.0327(8) Uani 1 1 d . . .
C26 C 0.1548(4) 0.8854(2) -0.1787(3) 0.0464(11) Uani 1 1 d . . .
H26 H 0.0879 0.8706 -0.1689 0.056 Uiso 1 1 calc R . .
C27 C 0.1465(5) 0.9334(3) -0.2605(4) 0.0641(14) Uani 1 1 d . . .
H27 H 0.0742 0.9511 -0.3050 0.077 Uiso 1 1 calc R . .
C28 C 0.2464(5) 0.9549(3) -0.2753(4) 0.0671(15) Uani 1 1 d . . .
H28 H 0.2414 0.9871 -0.3296 0.080 Uiso 1 1 calc R . .
C29 C 0.3525(5) 0.9286(2) -0.2099(4) 0.0580(13) Uani 1 1 d . . .
H29 H 0.4195 0.9430 -0.2200 0.070 Uiso 1 1 calc R . .
C30 C 0.3606(4) 0.8813(2) -0.1296(4) 0.0440(10) Uani 1 1 d . . .
H30 H 0.4330 0.8634 -0.0862 0.053 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
Re Cl1 2.4218(9) . ?
Re Cl2 2.4201(9) . ?
Re Cl3 2.3412(9) . ?
Re P1 2.3997(9) . ?
Re P2 2.4073(10) . ?
Re N1 2.274(3) . ?
P1 C1 1.829(4) . ?
P1 C7 1.828(4) . ?
P1 C13 1.823(4) . ?
P2 C3 1.827(4) . ?
P2 C19 1.823(4) . ?
P2 C25 1.832(4) . ?
N1 C2 1.503(5) . ?
N1 C4 1.506(4) . ?
N1 C5 1.523(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.516(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.505(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.512(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.365(6) . ?
C7 C12 1.378(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.402(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.354(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.367(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.403(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(5) . ?
C13 C18 1.369(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.361(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(6) . ?
C19 C24 1.383(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.341(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(6) . ?
C25 C30 1.390(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.369(6) . ?
C30 H30 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
Cl2 Re Cl1 85.04(3) . . ?
Cl3 Re Cl1 94.57(3) . . ?
Cl3 Re Cl2 95.19(4) . . ?
Cl3 Re P1 90.90(3) . . ?
Cl3 Re P2 94.69(3) . . ?
P1 Re Cl1 169.43(3) . . ?
P1 Re Cl2 85.47(3) . . ?
P1 Re P2 105.48(3) . . ?
P2 Re Cl1 83.11(3) . . ?
P2 Re Cl2 165.11(3) . . ?
N1 Re Cl1 92.64(8) . . ?
N1 Re Cl2 89.15(8) . . ?
N1 Re Cl3 171.88(8) . . ?
N1 Re P1 82.59(8) . . ?
N1 Re P2 82.45(8) . . ?
C1 P1 Re 101.25(12) . . ?
C7 P1 Re 116.23(12) . . ?
C7 P1 C1 104.87(18) . . ?
C13 P1 Re 126.65(13) . . ?
C13 P1 C1 106.12(17) . . ?
C13 P1 C7 99.75(17) . . ?
C3 P2 Re 99.12(12) . . ?
C3 P2 C25 106.77(18) . . ?
C19 P2 Re 119.55(13) . . ?
C19 P2 C3 104.01(18) . . ?
C19 P2 C25 99.71(18) . . ?
C25 P2 Re 125.43(12) . . ?
C2 N1 Re 109.2(2) . . ?
C2 N1 C4 107.7(3) . . ?
C2 N1 C5 108.0(3) . . ?
C4 N1 Re 112.6(2) . . ?
C4 N1 C5 108.6(3) . . ?
C5 N1 Re 110.5(2) . . ?
P1 C1 H1A 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 P1 109.1(2) . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
N1 C2 C1 112.7(3) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
P2 C3 H3A 109.6 . . ?
P2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 P2 110.3(2) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C3 C4 N1 112.4(3) . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 H5A 108.0 . . ?
N1 C5 H5B 108.0 . . ?
H5A C5 H5B 107.3 . . ?
C6 C5 N1 117.1(3) . . ?
C6 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 122.4(3) . . ?
C8 C7 C12 119.6(4) . . ?
C12 C7 P1 118.0(3) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 119.7(5) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 P1 119.6(3) . . ?
C18 C13 P1 121.4(3) . . ?
C18 C13 C14 118.9(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.6(4) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 P2 121.0(3) . . ?
C24 C19 P2 119.9(3) . . ?
C24 C19 C20 119.1(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(5) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(5) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 119.9(5) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 P2 122.8(3) . . ?
C26 C25 C30 119.1(4) . . ?
C30 C25 P2 118.1(3) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(5) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(4) . . ?
C29 C30 H30 119.6 . . ?

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1532872'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;

_audit_creation_date             2012-07-03
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;

_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H31 Cl3 N P2 Re, C3 H7 N O'
_chemical_formula_sum            'C32 H38 Cl3 N2 O P2 Re'
_chemical_formula_weight         821.13
_chemical_absolute_configuration ad
_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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   12.61584(9)
_cell_length_b                   14.38916(10)
_cell_length_c                   18.04782(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3276.24(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34742
_cell_measurement_temperature    302.3(9)
_cell_measurement_theta_max      32.7214
_cell_measurement_theta_min      2.1426
_exptl_absorpt_coefficient_mu    4.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 The longest dimension of the specimen is somewhat exceeding.
 However, cutting the crystals to a smaller size proved unfeasible.
 After having destroyed several samples, we resolved to mount
 the smallest specimen left available. We minimized the effects
 of the variation of the diffracting volume by collecting a largely
 redundant data set (more than 68000 reflections) and by scaling
 the raw data through the SCALE3 ABSPACK scaling algorithm. This
 strategy proved successful (final Rint 0.0283). 
;
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68698
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         32.80
_diffrn_reflns_theta_min         2.15
_diffrn_ambient_temperature      302.3(9)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -26.00   95.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       27.2035   13.0000 -179.0000 242

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00   69.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       27.2035  -99.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega -103.00  -53.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.2035  179.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   40.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.2035   57.0000  150.0000 176

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   39.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       27.2035   77.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega  -46.00   69.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       27.2035  -19.0000  -30.0000 230

#__ type_ start__ end____ width___ exp.time_
  7 omega   -3.00   97.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       27.2035   77.0000  -90.0000 200

#__ type_ start__ end____ width___ exp.time_
  8 omega   -2.00   97.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       27.2035   77.0000 -180.0000 198

#__ type_ start__ end____ width___ exp.time_
  9 omega  -24.00   69.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       27.2035  -99.0000 -120.0000 186

#__ type_ start__ end____ width___ exp.time_
 10 omega   -3.00   97.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       27.2035   77.0000    0.0000 200
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0008016000
_diffrn_orient_matrix_UB_12      -0.0143460000
_diffrn_orient_matrix_UB_13      0.0376013000
_diffrn_orient_matrix_UB_21      0.0097561000
_diffrn_orient_matrix_UB_22      -0.0463897000
_diffrn_orient_matrix_UB_23      -0.0113486000
_diffrn_orient_matrix_UB_31      0.0553842000
_diffrn_orient_matrix_UB_32      0.0083726000
_diffrn_orient_matrix_UB_33      0.0014570000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0.0(1)
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_number         2
_reflns_number_gt                10837
_reflns_number_total             11414
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
'Flack H D (1983), Acta Cryst. A39, 876-881, 4986 Friedel pairs'
;
_refine_ls_abs_structure_Flack   -0.018(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         11414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0181
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0171P)²+0.7487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0392
_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. 
;
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.368390(5) 0.673388(5) 0.705498(4) 0.02589(2) Uani 1 1 d . A .
Cl1 Cl 0.39589(5) 0.55816(4) 0.80248(4) 0.04448(13) Uani 1 1 d . . .
Cl2 Cl 0.44902(5) 0.55799(4) 0.62487(4) 0.04423(13) Uani 1 1 d . . .
Cl3 Cl 0.19395(4) 0.63342(4) 0.67430(3) 0.04218(12) Uani 1 1 d . . .
P1 P 0.38275(4) 0.77723(4) 0.60286(3) 0.03036(10) Uani 1 1 d . A .
P2 P 0.31020(4) 0.77397(3) 0.80287(3) 0.02757(9) Uani 1 1 d . A .
O1 O 0.2142(2) 0.3276(3) 0.68807(14) 0.0953(9) Uani 1 1 d . . .
N1 N 0.52484(13) 0.73514(12) 0.73525(10) 0.0315(4) Uani 1 1 d . . .
N2 N 0.1092(2) 0.38191(18) 0.59684(16) 0.0626(7) Uani 1 1 d . . .
C1 C 0.51962(16) 0.8189(2) 0.61359(14) 0.0412(5) Uani 1 1 d . . .
H1AA H 0.5682 0.7765 0.5892 0.049 Uiso 0.824(4) 1 calc PR A 1
H1AB H 0.5270 0.8797 0.5909 0.049 Uiso 0.824(4) 1 calc PR A 1
H1BC H 0.5539 0.8180 0.5655 0.049 Uiso 0.176(4) 1 calc PR A 2
H1BD H 0.5178 0.8829 0.6304 0.049 Uiso 0.176(4) 1 calc PR A 2
C2 C 0.54555(19) 0.8247(2) 0.69518(15) 0.0380(6) Uani 0.824(4) 1 d P A 1
H2A H 0.6196 0.8412 0.7009 0.046 Uiso 0.824(4) 1 calc PR A 1
H2B H 0.5034 0.8736 0.7175 0.046 Uiso 0.824(4) 1 calc PR A 1
C2A C 0.5818(10) 0.7661(11) 0.6641(8) 0.040(3) Uani 0.176(4) 1 d P A 2
H2AA H 0.6432 0.8028 0.6779 0.048 Uiso 0.176(4) 1 calc PR A 2
H2AB H 0.6074 0.7112 0.6386 0.048 Uiso 0.176(4) 1 calc PR A 2
C3 C 0.43606(17) 0.81451(18) 0.84293(13) 0.0404(5) Uani 1 1 d . . .
H3AA H 0.4477 0.8788 0.8289 0.048 Uiso 0.824(4) 1 calc PR A 1
H3AB H 0.4317 0.8117 0.8965 0.048 Uiso 0.824(4) 1 calc PR A 1
H3BC H 0.4259 0.8737 0.8676 0.048 Uiso 0.176(4) 1 calc PR A 2
H3BD H 0.4619 0.7700 0.8790 0.048 Uiso 0.176(4) 1 calc PR A 2
C4 C 0.5284(2) 0.7565(2) 0.81702(16) 0.0375(6) Uani 0.824(4) 1 d P A 1
H4A H 0.5292 0.6986 0.8445 0.045 Uiso 0.824(4) 1 calc PR A 1
H4B H 0.5938 0.7893 0.8280 0.045 Uiso 0.824(4) 1 calc PR A 1
C4A C 0.5121(8) 0.8244(10) 0.7824(8) 0.039(3) Uani 0.176(4) 1 d P A 2
H4AA H 0.5805 0.8412 0.8030 0.047 Uiso 0.176(4) 1 calc PR A 2
H4AB H 0.4894 0.8748 0.7505 0.047 Uiso 0.176(4) 1 calc PR A 2
C5 C 0.61622(19) 0.6714(2) 0.72085(18) 0.0432(7) Uani 0.824(4) 1 d P A 1
H5A H 0.6031 0.6124 0.7440 0.065 Uiso 0.824(4) 1 calc PR A 1
H5B H 0.6798 0.6981 0.7410 0.065 Uiso 0.824(4) 1 calc PR A 1
H5C H 0.6245 0.6629 0.6684 0.065 Uiso 0.824(4) 1 calc PR A 1
C5A C 0.5950(10) 0.6700(12) 0.7748(7) 0.044(3) Uani 0.176(4) 1 d P A 2
H5AA H 0.6600 0.7009 0.7874 0.066 Uiso 0.176(4) 1 calc PR A 2
H5AB H 0.6100 0.6176 0.7436 0.066 Uiso 0.176(4) 1 calc PR A 2
H5AC H 0.5606 0.6491 0.8192 0.066 Uiso 0.176(4) 1 calc PR A 2
C6 C 0.3763(2) 0.72966(15) 0.50913(12) 0.0387(5) Uani 1 1 d . . .
C7 C 0.4360(2) 0.7690(2) 0.45209(15) 0.0517(6) Uani 1 1 d . A .
H7 H 0.4840 0.8163 0.4625 0.062 Uiso 1 1 calc R . .
C8 C 0.4239(3) 0.7376(2) 0.37987(16) 0.0661(9) Uani 1 1 d . . .
H8 H 0.4645 0.7635 0.3421 0.079 Uiso 1 1 calc R A .
C9 C 0.3525(3) 0.6685(3) 0.36377(14) 0.0670(9) Uani 1 1 d . A .
H9 H 0.3438 0.6487 0.3151 0.080 Uiso 1 1 calc R . .
C10 C 0.2940(2) 0.6287(2) 0.41948(17) 0.0589(8) Uani 1 1 d . . .
H10 H 0.2458 0.5817 0.4086 0.071 Uiso 1 1 calc R A .
C11 C 0.3068(2) 0.6588(2) 0.49246(14) 0.0478(6) Uani 1 1 d . A .
H11 H 0.2680 0.6308 0.5302 0.057 Uiso 1 1 calc R . .
C12 C 0.29889(17) 0.87963(15) 0.59060(12) 0.0350(4) Uani 1 1 d . . .
C13 C 0.3263(2) 0.96636(17) 0.61823(17) 0.0508(6) Uani 1 1 d . A .
H13 H 0.3897 0.9741 0.6438 0.061 Uiso 1 1 calc R . .
C14 C 0.2592(3) 1.04140(19) 0.6078(2) 0.0658(9) Uani 1 1 d . . .
H14 H 0.2774 1.0991 0.6272 0.079 Uiso 1 1 calc R A .
C15 C 0.1663(3) 1.0317(2) 0.56927(19) 0.0621(8) Uani 1 1 d . A .
H15 H 0.1229 1.0829 0.5612 0.075 Uiso 1 1 calc R . .
C16 C 0.1374(2) 0.9456(2) 0.54244(16) 0.0578(7) Uani 1 1 d . . .
H16 H 0.0737 0.9384 0.5171 0.069 Uiso 1 1 calc R A .
C17 C 0.2035(2) 0.8702(2) 0.55335(16) 0.0482(6) Uani 1 1 d . A .
H17 H 0.1836 0.8122 0.5354 0.058 Uiso 1 1 calc R . .
C18 C 0.23821(17) 0.71994(15) 0.88006(12) 0.0342(4) Uani 1 1 d . . .
C19 C 0.1781(2) 0.64092(17) 0.87035(15) 0.0442(5) Uani 1 1 d . A .
H19 H 0.1739 0.6134 0.8238 0.053 Uiso 1 1 calc R . .
C20 C 0.1237(2) 0.60213(18) 0.92951(17) 0.0542(7) Uani 1 1 d . . .
H20 H 0.0830 0.5490 0.9222 0.065 Uiso 1 1 calc R A .
C21 C 0.1292(3) 0.6412(2) 0.99855(16) 0.0599(7) Uani 1 1 d . A .
H21 H 0.0945 0.6136 1.0383 0.072 Uiso 1 1 calc R . .
C22 C 0.1865(3) 0.7213(2) 1.00866(15) 0.0606(8) Uani 1 1 d . . .
H22 H 0.1887 0.7492 1.0551 0.073 Uiso 1 1 calc R A .
C23 C 0.2409(2) 0.7607(2) 0.95017(14) 0.0482(6) Uani 1 1 d . A .
H23 H 0.2798 0.8148 0.9576 0.058 Uiso 1 1 calc R . .
C24 C 0.22928(15) 0.87764(13) 0.79085(13) 0.0329(4) Uani 1 1 d . . .
C25 C 0.2468(2) 0.95821(17) 0.83202(16) 0.0478(6) Uani 1 1 d . A .
H25 H 0.3059 0.9626 0.8626 0.057 Uiso 1 1 calc R . .
C26 C 0.1759(3) 1.03206(19) 0.8273(2) 0.0624(8) Uani 1 1 d . . .
H26 H 0.1876 1.0858 0.8547 0.075 Uiso 1 1 calc R A .
C27 C 0.0879(2) 1.02569(19) 0.7818(2) 0.0672(9) Uani 1 1 d . A .
H27 H 0.0401 1.0748 0.7791 0.081 Uiso 1 1 calc R . .
C28 C 0.0711(2) 0.9470(2) 0.7408(2) 0.0615(8) Uani 1 1 d . . .
H28 H 0.0123 0.9431 0.7099 0.074 Uiso 1 1 calc R A .
C29 C 0.1412(2) 0.87329(17) 0.74504(15) 0.0449(5) Uani 1 1 d . A .
H29 H 0.1291 0.8202 0.7169 0.054 Uiso 1 1 calc R . .
C30 C 0.1898(3) 0.3869(2) 0.64268(18) 0.0616(8) Uani 1 1 d . . .
H30 H 0.2318 0.4400 0.6404 0.074 Uiso 1 1 calc R . .
C31 C 0.0899(4) 0.4528(3) 0.5421(3) 0.1097(17) Uani 1 1 d . . .
H31A H 0.0191 0.4762 0.5477 0.165 Uiso 1 1 calc R . .
H31B H 0.0981 0.4268 0.4934 0.165 Uiso 1 1 calc R . .
H31C H 0.1397 0.5026 0.5486 0.165 Uiso 1 1 calc R . .
C32 C 0.0423(4) 0.3018(4) 0.5990(3) 0.125(2) Uani 1 1 d . . .
H32A H 0.0593 0.2651 0.6418 0.187 Uiso 1 1 calc R . .
H32B H 0.0531 0.2654 0.5551 0.187 Uiso 1 1 calc R . .
H32C H -0.0305 0.3211 0.6016 0.187 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 Cl1 2.4358(5) . ?
Re1 Cl2 2.4309(5) . ?
Re1 Cl3 2.3433(5) . ?
Re1 P1 2.3869(5) . ?
Re1 P2 2.3920(5) . ?
Re1 N1 2.2301(17) . ?
P1 C1 1.838(2) . ?
P1 C6 1.827(2) . ?
P1 C12 1.827(2) . ?
P2 C3 1.840(2) . ?
P2 C18 1.836(2) . ?
P2 C24 1.821(2) . ?
O1 C30 1.223(4) . ?
N1 C2 1.501(3) . ?
N1 C2A 1.538(13) . ?
N1 C4 1.508(3) . ?
N1 C4A 1.550(14) . ?
N1 C5 1.496(3) . ?
N1 C5A 1.473(14) . ?
N2 C30 1.313(4) . ?
N2 C31 1.441(5) . ?
N2 C32 1.429(5) . ?
C1 H1AA 0.9700 . ?
C1 H1AB 0.9700 . ?
C1 H1BC 0.9700 . ?
C1 H1BD 0.9700 . ?
C1 C2 1.511(4) . ?
C1 C2A 1.422(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C4 1.508(4) . ?
C3 C4A 1.460(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6 C7 1.396(3) . ?
C6 C11 1.378(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(3) . ?
C12 C17 1.385(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(3) . ?
C18 C23 1.395(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(3) . ?
C24 C29 1.387(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.368(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
Cl2 Re1 Cl1 84.58(2) . . ?
Cl3 Re1 Cl1 98.01(2) . . ?
Cl3 Re1 Cl2 94.68(2) . . ?
Cl3 Re1 P1 92.20(2) . . ?
Cl3 Re1 P2 92.107(19) . . ?
P1 Re1 Cl1 166.660(19) . . ?
P1 Re1 Cl2 86.06(2) . . ?
P1 Re1 P2 102.398(18) . . ?
P2 Re1 Cl1 85.854(19) . . ?
P2 Re1 Cl2 168.96(2) . . ?
N1 Re1 Cl1 88.41(5) . . ?
N1 Re1 Cl2 92.63(5) . . ?
N1 Re1 Cl3 170.69(5) . . ?
N1 Re1 P1 82.55(5) . . ?
N1 Re1 P2 81.59(5) . . ?
C1 P1 Re1 101.17(8) . . ?
C6 P1 Re1 118.73(7) . . ?
C6 P1 C1 105.18(12) . . ?
C6 P1 C12 99.46(10) . . ?
C12 P1 Re1 123.70(7) . . ?
C12 P1 C1 107.07(12) . . ?
C3 P2 Re1 102.46(8) . . ?
C18 P2 Re1 116.94(7) . . ?
C18 P2 C3 105.25(11) . . ?
C24 P2 Re1 125.47(8) . . ?
C24 P2 C3 105.72(11) . . ?
C24 P2 C18 99.21(10) . . ?
C2 N1 Re1 112.35(13) . . ?
C2 N1 C2A 42.9(6) . . ?
C2 N1 C4 106.92(19) . . ?
C2 N1 C4A 64.6(6) . . ?
C2A N1 Re1 109.1(5) . . ?
C2A N1 C4A 105.5(8) . . ?
C4 N1 Re1 110.09(14) . . ?
C4 N1 C2A 138.1(6) . . ?
C4 N1 C4A 45.3(5) . . ?
C4A N1 Re1 111.8(4) . . ?
C5 N1 Re1 113.34(15) . . ?
C5 N1 C2 108.0(2) . . ?
C5 N1 C2A 70.9(6) . . ?
C5 N1 C4 105.77(19) . . ?
C5 N1 C4A 133.1(4) . . ?
C5A N1 Re1 113.2(6) . . ?
C5A N1 C2 132.5(6) . . ?
C5A N1 C2A 108.0(7) . . ?
C5A N1 C4 68.7(6) . . ?
C5A N1 C4A 108.8(8) . . ?
C5A N1 C5 39.8(5) . . ?
C30 N2 C31 121.6(3) . . ?
C30 N2 C32 119.0(4) . . ?
C32 N2 C31 119.3(4) . . ?
P1 C1 H1AA 109.9 . . ?
P1 C1 H1AB 109.9 . . ?
P1 C1 H1BC 108.7 . . ?
P1 C1 H1BD 108.7 . . ?
H1AA C1 H1AB 108.3 . . ?
H1AA C1 H1BC 45.9 . . ?
H1AA C1 H1BD 138.9 . . ?
H1AB C1 H1BC 65.9 . . ?
H1AB C1 H1BD 43.8 . . ?
H1BC C1 H1BD 107.6 . . ?
C2 C1 P1 108.91(16) . . ?
C2 C1 H1AA 109.9 . . ?
C2 C1 H1AB 109.9 . . ?
C2 C1 H1BC 140.9 . . ?
C2 C1 H1BD 69.4 . . ?
C2A C1 P1 114.3(5) . . ?
C2A C1 H1AA 66.9 . . ?
C2A C1 H1AB 134.3 . . ?
C2A C1 H1BC 108.7 . . ?
C2A C1 H1BD 108.7 . . ?
C2A C1 C2 44.4(6) . . ?
N1 C2 C1 112.6(2) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C2A H2AA 108.4 . . ?
N1 C2A H2AB 108.4 . . ?
C1 C2A N1 115.6(8) . . ?
C1 C2A H2AA 108.4 . . ?
C1 C2A H2AB 108.4 . . ?
H2AA C2A H2AB 107.4 . . ?
P2 C3 H3AA 109.3 . . ?
P2 C3 H3AB 109.3 . . ?
P2 C3 H3BC 110.2 . . ?
P2 C3 H3BD 110.2 . . ?
H3AA C3 H3AB 107.9 . . ?
H3AA C3 H3BC 45.8 . . ?
H3AA C3 H3BD 139.0 . . ?
H3AB C3 H3BC 64.6 . . ?
H3AB C3 H3BD 47.4 . . ?
H3BC C3 H3BD 108.5 . . ?
C4 C3 P2 111.71(17) . . ?
C4 C3 H3AA 109.3 . . ?
C4 C3 H3AB 109.3 . . ?
C4 C3 H3BC 137.0 . . ?
C4 C3 H3BD 65.3 . . ?
C4A C3 P2 107.7(5) . . ?
C4A C3 H3AA 67.2 . . ?
C4A C3 H3AB 141.9 . . ?
C4A C3 H3BC 110.2 . . ?
C4A C3 H3BD 110.2 . . ?
C4A C3 C4 46.7(6) . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C3 C4 N1 113.1(2) . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N1 C4A H4AA 108.9 . . ?
N1 C4A H4AB 108.9 . . ?
C3 C4A N1 113.5(9) . . ?
C3 C4A H4AA 108.9 . . ?
C3 C4A H4AB 108.9 . . ?
H4AA C4A H4AB 107.7 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
N1 C5A H5AA 109.5 . . ?
N1 C5A H5AB 109.5 . . ?
N1 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C7 C6 P1 120.5(2) . . ?
C11 C6 P1 120.51(18) . . ?
C11 C6 C7 118.9(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 C10 120.6(3) . . ?
C6 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 P1 122.52(18) . . ?
C17 C12 P1 118.86(18) . . ?
C17 C12 C13 118.6(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.1(3) . . ?
C16 C17 H17 119.5 . . ?
C19 C18 P2 121.68(18) . . ?
C19 C18 C23 118.4(2) . . ?
C23 C18 P2 119.88(18) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(2) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C25 C24 P2 121.91(18) . . ?
C29 C24 P2 118.91(16) . . ?
C29 C24 C25 118.8(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.7(2) . . ?
C28 C29 H29 119.7 . . ?
O1 C30 N2 125.3(4) . . ?
O1 C30 H30 117.3 . . ?
N2 C30 H30 117.3 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1532876'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;

_audit_creation_date             2017-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
_shelx_SHELXL_version_number      '2016/6'
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H29 Cl3 N P2 Re'
_chemical_formula_sum            'C28 H29 Cl3 N P2 Re'
_chemical_formula_weight         734.01
_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'
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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.9425(3)
_cell_length_b                   14.9601(3)
_cell_length_c                   25.6721(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.822(2)
_cell_angle_gamma                90
_cell_volume                     5945.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14563
_cell_measurement_temperature    300(3)
_cell_measurement_theta_max      29.7210
_cell_measurement_theta_min      2.6180
_exptl_absorpt_coefficient_mu    4.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            46862
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        27.010
_diffrn_reflns_theta_max         29.922
_diffrn_reflns_theta_min         2.286
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1274
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00   81.00   0.5000    7.3050
omega____ theta____ kappa____ phi______ frames
    -       19.8910   57.0000  -30.0000 144

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00   93.00   0.5000    7.3050
omega____ theta____ kappa____ phi______ frames
    -       19.8910   19.0000  -90.0000 230

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   18.00   0.5000    7.3050
omega____ theta____ kappa____ phi______ frames
    -      -19.9692  -99.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   29.00   77.00   0.5000    7.3050
omega____ theta____ kappa____ phi______ frames
    -       19.8910 -124.0000 -124.6606 96

#__ type_ start__ end____ width___ exp.time_
  5 omega  -49.00   41.00   0.5000    7.3050
omega____ theta____ kappa____ phi______ frames
    -       19.8910  -57.0000  -90.0000 180

#__ type_ start__ end____ width___ exp.time_
  6 omega   -2.00   66.00   0.5000    7.3050
omega____ theta____ kappa____ phi______ frames
    -       19.8910   57.0000 -180.0000 136

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   80.00   0.5000    7.3050
omega____ theta____ kappa____ phi______ frames
    -       19.8910  179.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
  8 omega    2.00   89.00   0.5000    7.3050
omega____ theta____ kappa____ phi______ frames
    -       19.8910   57.0000   60.0000 174

#__ type_ start__ end____ width___ exp.time_
  9 omega   16.00   82.00   0.5000    7.3050
omega____ theta____ kappa____ phi______ frames
    -       19.8910 -132.0000   91.0131 132

#__ type_ start__ end____ width___ exp.time_
 10 omega  -23.00   21.00   0.5000    7.3050
omega____ theta____ kappa____ phi______ frames
    -      -19.9692  -99.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
 11 omega  -20.00   45.00   0.5000    7.3050
omega____ theta____ kappa____ phi______ frames
    -      -19.9692   57.0000 -180.0000 130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0238620000
_diffrn_orient_matrix_UB_12      -0.0404152000
_diffrn_orient_matrix_UB_13      0.0021259000
_diffrn_orient_matrix_UB_21      0.0106957000
_diffrn_orient_matrix_UB_22      0.0094921000
_diffrn_orient_matrix_UB_23      -0.0247024000
_diffrn_orient_matrix_UB_31      0.0376225000
_diffrn_orient_matrix_UB_32      0.0228944000
_diffrn_orient_matrix_UB_33      0.0139714000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6311
_reflns_number_total             7942
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 (Sheldrick, 2008)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7942
_refine_ls_number_restraints     334
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.3850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0537
_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. 

further refinement details 

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C6-C5 ∼ C6A-C5A
 with sigma of 0.02
 C7-C6 ∼ C7A-C6A
 with sigma of 0.02
 C5A-C10A ∼ C5-C10
 with sigma of 0.02
 C9A-C10A ∼ C9-C10
 with sigma of 0.02
 C9A-C8A ∼ C9-C8
 with sigma of 0.02
 C8-C7 ∼ C8A-C7A
 with sigma of 0.02
 C13-C12 ∼ C13A-C12A
 with sigma of 0.02
 C14-C13 ∼ C14A-C13A
 with sigma of 0.02
 C15-C14 ∼ C15A-C14A
 with sigma of 0.02
 C16-C15 ∼ C16A-C15A
 with sigma of 0.02
 C16-C11 ∼ C16A-C11A
 with sigma of 0.02
 C12A-C11A ∼ C12-C11
 with sigma of 0.02
 P1-C11 ∼ P1-C11A
 with sigma of 0.01
 C22A-C17 ∼ C22-C17
 with sigma of 0.02
 C18A-C17 ∼ C18-C17
 with sigma of 0.02
 C19A-C18A ∼ C19-C18
 with sigma of 0.02
 C20A-C19A ∼ C20-C19
 with sigma of 0.02
 C21A-C20A ∼ C21-C20
 with sigma of 0.02
 C22A-C21A ∼ C22-C21
 with sigma of 0.02
3. Restrained planarity
 C17, C18, C19, C20, C21, C22
 with sigma of 0.1
 C17, C18A, C19A, C20A, C21A, C22A
 with sigma of 0.1
 C11A, C12A, C13A, C14A, C15A, C16A
 with sigma of 0.1
 C11, C12, C13, C14, C15, C16
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C18 ∼ C18A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C19 ∼ C19A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C20 ∼ C20A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C21 ∼ C21A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C22 ∼ C22A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C5 ∼ C5A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C6 ∼ C6A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C7 ∼ C7A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C8 ∼ C8A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C9 ∼ C9A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C10 ∼ C10A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C12 ∼ C12A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C13 ∼ C13A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C14 ∼ C14A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C15 ∼ C15A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C16 ∼ C16A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C11 ∼ C11A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
5. Rigid body (RIGU) restrains
 C5, C5A, C6, C6A, C7, C7A, C8, C8A, C9, C9A, C10, C10A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 C17, C18, C18, C19, C19A, C20, C20A, C21, C21A, C22, C22A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 C11, C11A, C12, C12A, C13, C13A, C14, C14A, C15, C15A, C16, C16A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=1-FVAR(1)
 Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=FVAR(1)
 Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=
 Sof(H21A)=Sof(C22A)=Sof(H22A)=1-FVAR(2)
 Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=
 Sof(C22)=Sof(H22)=FVAR(2)
 Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=1-FVAR(3)
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=
 Sof(H15)=Sof(C16)=Sof(H16)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 N1(H1)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C6A(H6A), C7(H7), C7A(H7A), C8(H8), C8A(H8A), C9(H9), C9A(H9A),
 C10(H10), C10A(H10A), C12(H12), C12A(H12A), C13(H13), C13A(H13A), C14(H14),
 C14A(H14A), C15(H15), C15A(H15A), C16(H16), C16A(H16A), C18(H18), C18A(H18A),
 C19(H19), C19A(H19A), C20(H20), C20A(H20A), C21(H21), C21A(H21A), C22(H22),
 C22A(H22A), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.93860(2) 0.66513(2) 0.30379(2) 0.03895(4) Uani 1 1 d . . . . .
Cl1 Cl 0.79311(4) 0.63337(5) 0.25879(3) 0.05376(18) Uani 1 1 d . . . . .
Cl2 Cl 1.07839(4) 0.71442(5) 0.34656(3) 0.05449(18) Uani 1 1 d . . . . .
Cl3 Cl 0.96969(5) 0.51031(5) 0.32004(3) 0.05730(18) Uani 1 1 d . . . . .
P1 P 0.89325(5) 0.69781(6) 0.38472(3) 0.04974(18) Uani 1 1 d D . . . .
P2 P 0.97324(5) 0.67882(5) 0.21716(3) 0.04548(17) Uani 1 1 d . . . . .
N1 N 0.90443(14) 0.80368(15) 0.28821(9) 0.0452(5) Uani 1 1 d . . . . .
H1 H 0.843067 0.802171 0.269772 0.054 Uiso 1 1 calc R . . . .
C1 C 0.8564(2) 0.8137(2) 0.37211(13) 0.0634(8) Uani 1 1 d . . . . .
H1A H 0.795308 0.814603 0.354558 0.076 Uiso 1 1 calc R . . . .
H1B H 0.864434 0.845595 0.405858 0.076 Uiso 1 1 calc R . . . .
C2 C 0.9075(2) 0.8593(2) 0.33670(13) 0.0594(8) Uani 1 1 d . . . . .
H2A H 0.883181 0.917852 0.326052 0.071 Uiso 1 1 calc R . . . .
H2B H 0.966970 0.867186 0.356477 0.071 Uiso 1 1 calc R . . . .
C3 C 0.9345(2) 0.7925(2) 0.19937(12) 0.0570(7) Uani 1 1 d . . . . .
H3A H 0.966385 0.818767 0.175380 0.068 Uiso 1 1 calc R . . . .
H3B H 0.873849 0.791048 0.180964 0.068 Uiso 1 1 calc R . . . .
C4 C 0.9466(2) 0.84852(19) 0.24950(12) 0.0559(8) Uani 1 1 d . . . . .
H4A H 1.007736 0.856151 0.265544 0.067 Uiso 1 1 calc R . . . .
H4B H 0.921309 0.907157 0.240521 0.067 Uiso 1 1 calc R . . . .
C5 C 0.8028(13) 0.6273(13) 0.3963(9) 0.047(3) Uani 0.48(4) 1 d D U P A 1
C5A C 0.8020(12) 0.6509(13) 0.4038(9) 0.054(3) Uani 0.52(4) 1 d D U P A 2
C6 C 0.7479(11) 0.6621(15) 0.4254(8) 0.065(3) Uani 0.48(4) 1 d D U P A 1
H6 H 0.756539 0.720504 0.437986 0.078 Uiso 0.48(4) 1 calc R . P A 1
C6A C 0.7495(10) 0.6965(15) 0.4303(7) 0.065(3) Uani 0.52(4) 1 d D U P A 2
H6A H 0.762163 0.754954 0.441880 0.078 Uiso 0.52(4) 1 calc R . P A 2
C7 C 0.6796(11) 0.6127(17) 0.4366(7) 0.076(4) Uani 0.48(4) 1 d D U P A 1
H7 H 0.642905 0.636406 0.456243 0.092 Uiso 0.48(4) 1 calc R . P A 1
C7A C 0.6777(9) 0.6532(17) 0.4393(6) 0.074(3) Uani 0.52(4) 1 d D U P A 2
H7A H 0.641129 0.683892 0.456441 0.088 Uiso 0.52(4) 1 calc R . P A 2
C8 C 0.6703(9) 0.5278(16) 0.4170(6) 0.071(3) Uani 0.48(4) 1 d D U P A 1
H8 H 0.625650 0.493137 0.423651 0.085 Uiso 0.48(4) 1 calc R . P A 1
C8A C 0.6589(9) 0.5672(17) 0.4240(6) 0.075(4) Uani 0.52(4) 1 d D U P A 2
H8A H 0.610591 0.540150 0.431433 0.090 Uiso 0.52(4) 1 calc R . P A 2
C9 C 0.7233(11) 0.4908(13) 0.3879(8) 0.069(3) Uani 0.48(4) 1 d D U P A 1
H9 H 0.714669 0.432230 0.375605 0.083 Uiso 0.48(4) 1 calc R . P A 1
C9A C 0.7095(11) 0.5196(14) 0.3977(7) 0.080(4) Uani 0.52(4) 1 d D U P A 2
H9A H 0.696322 0.460995 0.386585 0.096 Uiso 0.52(4) 1 calc R . P A 2
C10 C 0.7896(12) 0.5415(12) 0.3770(8) 0.055(3) Uani 0.48(4) 1 d D U P A 1
H10 H 0.825231 0.517535 0.356685 0.066 Uiso 0.48(4) 1 calc R . P A 1
C10A C 0.7823(11) 0.5635(13) 0.3885(8) 0.063(3) Uani 0.52(4) 1 d D U P A 2
H10A H 0.818667 0.532446 0.371487 0.076 Uiso 0.52(4) 1 calc R . P A 2
C11 C 0.9752(11) 0.6971(8) 0.4473(5) 0.055(4) Uani 0.60(3) 1 d D U P A 1
C11A C 0.9737(17) 0.6996(14) 0.4481(8) 0.066(7) Uani 0.40(3) 1 d D U P A 2
C12 C 0.9977(12) 0.7716(10) 0.4780(7) 0.098(4) Uani 0.60(3) 1 d D U P A 1
H12 H 0.968970 0.825461 0.468565 0.117 Uiso 0.60(3) 1 calc R . P A 1
C12A C 1.0284(17) 0.7691(16) 0.4685(10) 0.099(7) Uani 0.40(3) 1 d D U P A 2
H12A H 1.020854 0.822615 0.449601 0.118 Uiso 0.40(3) 1 calc R . P A 2
C13 C 1.0643(14) 0.7649(11) 0.5235(8) 0.137(7) Uani 0.60(3) 1 d D U P A 1
H13 H 1.079559 0.814500 0.545562 0.164 Uiso 0.60(3) 1 calc R . P A 1
C13A C 1.094(2) 0.766(2) 0.5152(11) 0.136(9) Uani 0.40(3) 1 d D U P A 2
H13A H 1.129335 0.814919 0.526253 0.164 Uiso 0.40(3) 1 calc R . P A 2
C14 C 1.1078(16) 0.6866(11) 0.5365(10) 0.140(8) Uani 0.60(3) 1 d D U P A 1
H14 H 1.155002 0.684611 0.565934 0.168 Uiso 0.60(3) 1 calc R . P A 1
C14A C 1.106(2) 0.6886(15) 0.5444(15) 0.105(5) Uani 0.40(3) 1 d D U P A 2
H14A H 1.147844 0.684722 0.576495 0.126 Uiso 0.40(3) 1 calc R . P A 2
C15 C 1.0840(14) 0.6137(12) 0.5080(6) 0.135(6) Uani 0.60(3) 1 d D U P A 1
H15 H 1.111699 0.559563 0.518221 0.162 Uiso 0.60(3) 1 calc R . P A 1
C15A C 1.0562(15) 0.6198(19) 0.5258(11) 0.119(7) Uani 0.40(3) 1 d D U P A 2
H15A H 1.064430 0.566466 0.544931 0.143 Uiso 0.40(3) 1 calc R . P A 2
C16 C 1.0170(14) 0.6196(9) 0.4625(6) 0.111(6) Uani 0.60(3) 1 d D U P A 1
H16 H 1.000333 0.568557 0.441949 0.133 Uiso 0.60(3) 1 calc R . P A 1
C16A C 0.9920(15) 0.6242(17) 0.4788(10) 0.101(7) Uani 0.40(3) 1 d D U P A 2
H16A H 0.959639 0.573085 0.467467 0.121 Uiso 0.40(3) 1 calc R . P A 2
C17 C 0.92156(19) 0.6122(2) 0.15889(12) 0.0562(7) Uani 1 1 d D U . . .
C18 C 0.9000(13) 0.5246(9) 0.1642(10) 0.053(3) Uani 0.40(4) 1 d D U P B 1
H18 H 0.910641 0.500206 0.198505 0.064 Uiso 0.40(4) 1 calc R . P B 1
C18A C 0.8776(13) 0.5346(9) 0.1643(7) 0.071(3) Uani 0.60(4) 1 d D U P B 2
H18A H 0.871232 0.516709 0.197861 0.085 Uiso 0.60(4) 1 calc R . P B 2
C19 C 0.8633(16) 0.4710(19) 0.1214(8) 0.073(4) Uani 0.40(4) 1 d D U P B 1
H19 H 0.851515 0.411697 0.127846 0.088 Uiso 0.40(4) 1 calc R . P B 1
C19A C 0.8431(16) 0.4838(14) 0.1192(6) 0.109(6) Uani 0.60(4) 1 d D U P B 2
H19A H 0.812206 0.431967 0.121808 0.130 Uiso 0.60(4) 1 calc R . P B 2
C20 C 0.843(3) 0.5012(18) 0.0693(10) 0.099(7) Uani 0.40(4) 1 d D U P B 1
H20 H 0.818529 0.464919 0.040322 0.119 Uiso 0.40(4) 1 calc R . P B 1
C20A C 0.8554(19) 0.5112(13) 0.0706(7) 0.113(5) Uani 0.60(4) 1 d D U P B 2
H20A H 0.835483 0.474769 0.040841 0.136 Uiso 0.60(4) 1 calc R . P B 2
C21 C 0.863(3) 0.5886(16) 0.0638(9) 0.112(8) Uani 0.40(4) 1 d D U P B 1
H21 H 0.851053 0.612670 0.029440 0.134 Uiso 0.40(4) 1 calc R . P B 1
C21A C 0.8951(18) 0.5887(14) 0.0639(7) 0.135(7) Uani 0.60(4) 1 d D U P B 2
H21A H 0.897549 0.607742 0.029825 0.162 Uiso 0.60(4) 1 calc R . P B 2
C22 C 0.8996(19) 0.6433(15) 0.1061(5) 0.078(5) Uani 0.40(4) 1 d D U P B 1
H22 H 0.909930 0.702821 0.099421 0.093 Uiso 0.40(4) 1 calc R . P B 1
C22A C 0.9318(16) 0.6391(13) 0.1085(4) 0.103(5) Uani 0.60(4) 1 d D U P B 2
H22A H 0.963068 0.690419 0.105127 0.124 Uiso 0.60(4) 1 calc R . P B 2
C23 C 1.0861(2) 0.67426(19) 0.21427(12) 0.0514(7) Uani 1 1 d . . . . .
C24 C 1.1361(2) 0.6072(2) 0.24295(14) 0.0657(9) Uani 1 1 d . . . . .
H24 H 1.112451 0.569066 0.264224 0.079 Uiso 1 1 calc R . . . .
C25 C 1.2217(2) 0.5964(2) 0.24028(18) 0.0840(12) Uani 1 1 d . . . . .
H25 H 1.255205 0.550936 0.259501 0.101 Uiso 1 1 calc R . . . .
C26 C 1.2561(2) 0.6535(3) 0.20893(17) 0.0819(12) Uani 1 1 d . . . . .
H26 H 1.313351 0.646662 0.207082 0.098 Uiso 1 1 calc R . . . .
C27 C 1.2076(2) 0.7194(3) 0.18077(15) 0.0850(12) Uani 1 1 d . . . . .
H27 H 1.231829 0.757394 0.159667 0.102 Uiso 1 1 calc R . . . .
C28 C 1.1221(2) 0.7312(3) 0.18293(13) 0.0713(10) Uani 1 1 d . . . . .
H28 H 1.089314 0.776905 0.163526 0.086 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 Cl1 2.3791(7) . ?
Re1 Cl2 2.3552(7) . ?
Re1 Cl3 2.3843(7) . ?
Re1 P1 2.4073(7) . ?
Re1 P2 2.4249(7) . ?
Re1 N1 2.156(2) . ?
P1 C1 1.835(3) . ?
P1 C5 1.867(17) . ?
P1 C5A 1.785(15) . ?
P1 C11 1.812(5) . ?
P1 C11A 1.816(7) . ?
P2 C3 1.830(3) . ?
P2 C17 1.823(3) . ?
P2 C23 1.820(3) . ?
N1 H1 0.9800 . ?
N1 C2 1.488(4) . ?
N1 C4 1.486(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.520(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.508(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.380(10) . ?
C5 C10 1.374(10) . ?
C5A C6A 1.379(9) . ?
C5A C10A 1.381(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.402(11) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.383(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.360(11) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.357(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(11) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.369(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(10) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.401(10) . ?
C10 H10 0.9300 . ?
C10A H10A 0.9300 . ?
C11 C12 1.363(11) . ?
C11 C16 1.348(11) . ?
C11A C12A 1.378(15) . ?
C11A C16A 1.366(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(10) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.391(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.361(14) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.363(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.318(13) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.317(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(9) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.385(13) . ?
C16 H16 0.9300 . ?
C16A H16A 0.9300 . ?
C17 C18 1.370(12) . ?
C17 C18A 1.379(9) . ?
C17 C22 1.395(12) . ?
C17 C22A 1.402(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(13) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.385(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(14) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.371(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.359(14) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.351(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(13) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.378(10) . ?
C22 H22 0.9300 . ?
C22A H22A 0.9300 . ?
C23 C24 1.379(4) . ?
C23 C28 1.387(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.352(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(5) . ?
C28 H28 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
Cl1 Re1 Cl3 91.65(3) . . ?
Cl1 Re1 P1 90.04(3) . . ?
Cl1 Re1 P2 88.90(3) . . ?
Cl2 Re1 Cl1 173.27(2) . . ?
Cl2 Re1 Cl3 95.08(3) . . ?
Cl2 Re1 P1 88.85(3) . . ?
Cl2 Re1 P2 90.20(3) . . ?
Cl3 Re1 P1 97.99(3) . . ?
Cl3 Re1 P2 99.15(3) . . ?
P1 Re1 P2 162.84(3) . . ?
N1 Re1 Cl1 85.88(6) . . ?
N1 Re1 Cl2 87.39(6) . . ?
N1 Re1 Cl3 177.44(6) . . ?
N1 Re1 P1 81.39(6) . . ?
N1 Re1 P2 81.45(6) . . ?
C1 P1 Re1 100.92(10) . . ?
C1 P1 C5 109.5(7) . . ?
C5 P1 Re1 115.2(6) . . ?
C5A P1 Re1 126.1(6) . . ?
C5A P1 C1 99.9(7) . . ?
C5A P1 C11A 102.0(13) . . ?
C11 P1 Re1 117.5(7) . . ?
C11 P1 C1 107.1(4) . . ?
C11 P1 C5 106.1(9) . . ?
C11A P1 Re1 118.9(11) . . ?
C11A P1 C1 105.8(7) . . ?
C3 P2 Re1 99.80(10) . . ?
C17 P2 Re1 123.31(10) . . ?
C17 P2 C3 104.14(14) . . ?
C23 P2 Re1 118.58(11) . . ?
C23 P2 C3 107.61(14) . . ?
C23 P2 C17 101.74(14) . . ?
Re1 N1 H1 104.3 . . ?
C2 N1 Re1 115.22(18) . . ?
C2 N1 H1 104.3 . . ?
C4 N1 Re1 115.05(17) . . ?
C4 N1 H1 104.3 . . ?
C4 N1 C2 112.2(2) . . ?
P1 C1 H1A 109.8 . . ?
P1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 P1 109.5(2) . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N1 C2 C1 109.5(3) . . ?
N1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
P2 C3 H3A 109.7 . . ?
P2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 P2 109.7(2) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N1 C4 C3 109.5(2) . . ?
N1 C4 H4A 109.8 . . ?
N1 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 P1 119.1(10) . . ?
C10 C5 P1 121.8(9) . . ?
C10 C5 C6 119.0(10) . . ?
C6A C5A P1 124.9(10) . . ?
C6A C5A C10A 119.0(10) . . ?
C10A C5A P1 116.1(9) . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.4(10) . . ?
C7 C6 H6 118.8 . . ?
C5A C6A H6A 120.8 . . ?
C5A C6A C7A 118.4(10) . . ?
C7A C6A H6A 120.8 . . ?
C6 C7 H7 122.0 . . ?
C8 C7 C6 116.0(10) . . ?
C8 C7 H7 122.0 . . ?
C6A C7A H7A 119.0 . . ?
C8A C7A C6A 121.9(10) . . ?
C8A C7A H7A 119.0 . . ?
C7 C8 H8 118.2 . . ?
C7 C8 C9 123.5(10) . . ?
C9 C8 H8 118.2 . . ?
C7A C8A H8A 119.3 . . ?
C7A C8A C9A 121.5(10) . . ?
C9A C8A H8A 119.3 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(10) . . ?
C10 C9 H9 120.4 . . ?
C8A C9A H9A 121.7 . . ?
C8A C9A C10A 116.6(10) . . ?
C10A C9A H9A 121.7 . . ?
C5 C10 C9 119.9(10) . . ?
C5 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C5A C10A C9A 122.6(9) . . ?
C5A C10A H10A 118.7 . . ?
C9A C10A H10A 118.7 . . ?
C12 C11 P1 122.8(10) . . ?
C16 C11 P1 117.7(9) . . ?
C16 C11 C12 119.4(10) . . ?
C12A C11A P1 126.9(16) . . ?
C16A C11A P1 120.8(15) . . ?
C16A C11A C12A 112.0(17) . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.2(14) . . ?
C13 C12 H12 120.9 . . ?
C11A C12A H12A 117.4 . . ?
C11A C12A C13A 125(2) . . ?
C13A C12A H12A 117.4 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(17) . . ?
C14 C13 H13 119.5 . . ?
C12A C13A H13A 120.6 . . ?
C14A C13A C12A 119(3) . . ?
C14A C13A H13A 120.6 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(19) . . ?
C15 C14 H14 119.6 . . ?
C13A C14A H14A 121.0 . . ?
C15A C14A C13A 118(3) . . ?
C15A C14A H14A 121.0 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(17) . . ?
C16 C15 H15 120.7 . . ?
C14A C15A H15A 118.8 . . ?
C14A C15A C16A 122(3) . . ?
C16A C15A H15A 118.8 . . ?
C11 C16 C15 121.9(13) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C11A C16A C15A 124(2) . . ?
C11A C16A H16A 118.2 . . ?
C15A C16A H16A 118.2 . . ?
C18 C17 P2 121.1(11) . . ?
C18 C17 C22 113.9(14) . . ?
C18A C17 P2 121.2(8) . . ?
C18A C17 C22A 120.6(10) . . ?
C22 C17 P2 125.0(10) . . ?
C22A C17 P2 118.1(7) . . ?
C17 C18 H18 118.4 . . ?
C17 C18 C19 123(2) . . ?
C19 C18 H18 118.4 . . ?
C17 C18A H18A 120.4 . . ?
C17 C18A C19A 119.1(15) . . ?
C19A C18A H18A 120.4 . . ?
C18 C19 H19 118.6 . . ?
C20 C19 C18 123(3) . . ?
C20 C19 H19 118.6 . . ?
C18A C19A H19A 120.6 . . ?
C20A C19A C18A 118.9(18) . . ?
C20A C19A H19A 120.6 . . ?
C19 C20 H20 122.8 . . ?
C21 C20 C19 114(3) . . ?
C21 C20 H20 122.8 . . ?
C19A C20A H20A 118.5 . . ?
C21A C20A C19A 123.0(17) . . ?
C21A C20A H20A 118.5 . . ?
C20 C21 H21 118.1 . . ?
C20 C21 C22 124(2) . . ?
C22 C21 H21 118.1 . . ?
C20A C21A H21A 120.5 . . ?
C20A C21A C22A 118.9(16) . . ?
C22A C21A H21A 120.5 . . ?
C17 C22 H22 119.0 . . ?
C21 C22 C17 122.0(17) . . ?
C21 C22 H22 119.0 . . ?
C17 C22A H22A 120.4 . . ?
C21A C22A C17 119.2(13) . . ?
C21A C22A H22A 120.4 . . ?
C24 C23 P2 117.2(2) . . ?
C24 C23 C28 119.3(3) . . ?
C28 C23 P2 123.5(3) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.9(4) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 119.5(3) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?

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 -29.8(2) . . . . ?
Re1 P1 C5 C6 -151.7(14) . . . . ?
Re1 P1 C5 C10 29(2) . . . . ?
Re1 P1 C5A C6A -143.5(14) . . . . ?
Re1 P1 C5A C10A 34(2) . . . . ?
Re1 P1 C11 C12 115.7(17) . . . . ?
Re1 P1 C11 C16 -62.1(17) . . . . ?
Re1 P1 C11A C12A 82(3) . . . . ?
Re1 P1 C11A C16A -91(3) . . . . ?
Re1 P2 C3 C4 32.6(2) . . . . ?
Re1 P2 C17 C18 -36.7(10) . . . . ?
Re1 P2 C17 C18A -17.8(11) . . . . ?
Re1 P2 C17 C22 142.6(15) . . . . ?
Re1 P2 C17 C22A 165.8(12) . . . . ?
Re1 P2 C23 C24 46.3(3) . . . . ?
Re1 P2 C23 C28 -137.1(3) . . . . ?
Re1 N1 C2 C1 -51.0(3) . . . . ?
Re1 N1 C4 C3 50.6(3) . . . . ?
P1 C1 C2 N1 51.9(3) . . . . ?
P1 C5 C6 C7 -178.7(18) . . . . ?
P1 C5 C10 C9 178.1(18) . . . . ?
P1 C5A C6A C7A 175.8(16) . . . . ?
P1 C5A C10A C9A -176.0(17) . . . . ?
P1 C11 C12 C13 -176.5(18) . . . . ?
P1 C11 C16 C15 176.1(13) . . . . ?
P1 C11A C12A C13A -174(3) . . . . ?
P1 C11A C16A C15A 175.9(19) . . . . ?
P2 C3 C4 N1 -54.2(3) . . . . ?
P2 C17 C18 C19 -178.0(10) . . . . ?
P2 C17 C18A C19A -176.7(7) . . . . ?
P2 C17 C22 C21 178.0(19) . . . . ?
P2 C17 C22A C21A 178.5(14) . . . . ?
P2 C23 C24 C25 176.4(3) . . . . ?
P2 C23 C28 C27 -176.2(3) . . . . ?
C1 P1 C5 C6 -38.8(18) . . . . ?
C1 P1 C5 C10 141.7(16) . . . . ?
C1 P1 C5A C6A -32.1(18) . . . . ?
C1 P1 C5A C10A 145.5(15) . . . . ?
C1 P1 C11 C12 3.1(19) . . . . ?
C1 P1 C11 C16 -174.7(16) . . . . ?
C1 P1 C11A C12A -31(3) . . . . ?
C1 P1 C11A C16A 156(2) . . . . ?
C2 N1 C4 C3 -175.1(2) . . . . ?
C3 P2 C17 C18 -148.8(10) . . . . ?
C3 P2 C17 C18A -129.8(11) . . . . ?
C3 P2 C17 C22 30.5(15) . . . . ?
C3 P2 C17 C22A 53.7(12) . . . . ?
C3 P2 C23 C24 158.4(2) . . . . ?
C3 P2 C23 C28 -25.0(3) . . . . ?
C4 N1 C2 C1 174.8(2) . . . . ?
C5 P1 C1 C2 -151.7(7) . . . . ?
C5 P1 C11 C12 -113.8(18) . . . . ?
C5 P1 C11 C16 68.4(19) . . . . ?
C5 C6 C7 C8 0(3) . . . . ?
C5A P1 C1 C2 -159.8(7) . . . . ?
C5A P1 C11A C12A -135(3) . . . . ?
C5A P1 C11A C16A 52(3) . . . . ?
C5A C6A C7A C8A 2(2) . . . . ?
C6 C5 C10 C9 -1(3) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C6A C5A C10A C9A 2(3) . . . . ?
C6A C7A C8A C9A -1(2) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C7A C8A C9A C10A 1(2) . . . . ?
C8 C9 C10 C5 1(3) . . . . ?
C8A C9A C10A C5A -1(3) . . . . ?
C10 C5 C6 C7 1(3) . . . . ?
C10A C5A C6A C7A -2(2) . . . . ?
C11 P1 C1 C2 93.7(8) . . . . ?
C11 P1 C5 C6 76.5(18) . . . . ?
C11 P1 C5 C10 -103.0(18) . . . . ?
C11 C12 C13 C14 1.8(18) . . . . ?
C11A P1 C1 C2 94.7(12) . . . . ?
C11A P1 C5A C6A 76.5(19) . . . . ?
C11A P1 C5A C10A -105.9(17) . . . . ?
C11A C12A C13A C14A -1(2) . . . . ?
C12 C11 C16 C15 -2(2) . . . . ?
C12 C13 C14 C15 -4(3) . . . . ?
C12A C11A C16A C15A 2(3) . . . . ?
C12A C13A C14A C15A 2(4) . . . . ?
C13 C14 C15 C16 4(3) . . . . ?
C13A C14A C15A C16A -1(4) . . . . ?
C14 C15 C16 C11 -1(3) . . . . ?
C14A C15A C16A C11A -1(4) . . . . ?
C16 C11 C12 C13 1.2(16) . . . . ?
C16A C11A C12A C13A -1(2) . . . . ?
C17 P2 C3 C4 160.8(2) . . . . ?
C17 P2 C23 C24 -92.5(3) . . . . ?
C17 P2 C23 C28 84.1(3) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C17 C18A C19A C20A 1.4(16) . . . . ?
C18 C17 C22 C21 -3(3) . . . . ?
C18 C19 C20 C21 0(4) . . . . ?
C18A C17 C22A C21A 2(2) . . . . ?
C18A C19A C20A C21A -4(3) . . . . ?
C19 C20 C21 C22 0(4) . . . . ?
C19A C20A C21A C22A 6(4) . . . . ?
C20 C21 C22 C17 2(4) . . . . ?
C20A C21A C22A C17 -5(3) . . . . ?
C22 C17 C18 C19 2.6(15) . . . . ?
C22A C17 C18A C19A -0.4(12) . . . . ?
C23 P2 C3 C4 -91.8(2) . . . . ?
C23 P2 C17 C18 99.4(10) . . . . ?
C23 P2 C17 C18A 118.4(11) . . . . ?
C23 P2 C17 C22 -81.2(15) . . . . ?
C23 P2 C17 C22A -58.0(12) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C24 C23 C28 C27 0.4(5) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C26 C27 C28 C23 -0.2(6) . . . . ?
C28 C23 C24 C25 -0.4(5) . . . . ?

_vrf_PLAT331_I                   
;
PROBLEM: Small Average Phenyl C-C Dist. C11 -C16 1.36 Ang.
RESPONSE: In the final stages of refinement, we found that three of the
four phenyl rings in the complex were disordered. We split nearly all
atoms of the rings in two arrangements, with site occupation factors 
restrained to sum to 1.0. The involved atoms were C5 to C10; C11 to C16;
C18 to C22. Atoms in the alternate positions were flagged with a terminal
uppercase A. For the above three sets the refined sofs were, respectively,
0.477/0.523; 0.399/0.601; 0.599/0.401. Additional restraints were also
imposed on disordered atoms to improve the final model (RIGU, SIMU, SADI
and FLAT). With the help of such restraints, all disordered atoms have been
refined anisotropically; however, some atoms of the C11-C16 ring suffer
with high thermal motions (Ueq for C13, C13A, C14, C15 all above 0.135,
highest value 0.140 for C14).
As for the solvent accessible voids (see below), these are only barely
compatible with a crystallization water molecule; however, the molecule was
recrystallized from CH2Cl2 and the very low residual density peaks do not
collimate with the voids. We hence considered the refinement terminated. 
At this stage, the chemical identity of the molecule is unambiguous and we
retain that the final model is acceptable.
;
