#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:52:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178538 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/44/4064417.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4064417
loop_
_publ_author_name
'Dudle, Balz'
'Rajesh, Kunjanpillai'
'Blacque, Olivier'
'Berke, Heinz'
_publ_section_title
;
 Rhenium Nitrosyl Complexes Bearing Large-Bite-Angle Diphosphines
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2986
_journal_paper_doi               10.1021/om200092y
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety
'2(C38 H31 Br2 N2 O2 P2 Re), 0.33 (C H2 Cl2), C4 H8 O'
_chemical_formula_sum            'C80.33 H70.67 Br4 Cl0.67 N4 O5 P4 Re2'
_chemical_formula_weight         2012.18
_chemical_name_systematic
'Acetonitrile-dibromo-(2,2'-bis(diphenylphosphino)diphenylether-P,P')-nitrosyl-rhenium(I) dichloromethane tetrahydrofuran solvate'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   44.9814(5)
_cell_length_b                   44.9814(5)
_cell_length_c                   11.4942(1)
_cell_measurement_reflns_used    19409
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.30
_cell_measurement_theta_min      2.58
_cell_volume                     20140.7(4)
_computing_cell_refinement
;
CrysAlisPro Software, Oxford Diffraction Ltd.,
Version 1.171.33.55
;
_computing_data_collection
;
CrysAlisPro Software, Oxford Diffraction Ltd.,
Version 1.171.33.55
;
_computing_data_reduction
;
CrysAlisPro Software, Oxford Diffraction Ltd., Version 1.171.32.55
;
_computing_molecular_graphics
; ORTEP-3 for Windows, Version 2.01.
  Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material
; WinGX -- An integrated system of Windows programs for the solution,
 refinment and analysis of single crystal X-ray diffraction data,
 Version 1.80.00.
 Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
 SHELXL97. Program for crystal structure refinement.
 Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
 PLATON for Windows, Version 1.12.
 Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13. 
;
_computing_structure_refinement
; SHELXL97. Program for crystal structure refinement.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_solution
; SHELXS97. Program for Crystal Structure solution.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.  
;
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
; Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37156
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.625
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8838
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.470
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         9889
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0526P)²+7.2701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                7864
_reflns_number_total             9889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200092y_si_002.cif
_cod_data_source_block           1c
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4064417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.14476(13) 0.95511(13) 0.6124(5) 0.0371(12) Uani 1 1 d . . .
C2 C 0.11127(14) 0.92618(15) 0.5911(7) 0.0590(18) Uani 1 1 d . . .
H2A H 0.0982 0.9199 0.6618 0.088 Uiso 1 1 calc R . .
H2B H 0.1135 0.9072 0.5638 0.088 Uiso 1 1 calc R . .
H2C H 0.0998 0.9322 0.5332 0.088 Uiso 1 1 calc R . .
C3 C 0.25218(13) 1.11772(12) 0.6555(4) 0.0281(10) Uani 1 1 d . . .
C4 C 0.22511(15) 1.11549(14) 0.7198(5) 0.0427(14) Uani 1 1 d . . .
H4 H 0.2124 1.0964 0.7670 0.051 Uiso 1 1 calc R . .
C5 C 0.21667(17) 1.14121(16) 0.7150(6) 0.0532(16) Uani 1 1 d . . .
H5 H 0.1989 1.1396 0.7611 0.064 Uiso 1 1 calc R . .
C6 C 0.23408(18) 1.16876(15) 0.6436(5) 0.0508(16) Uani 1 1 d . . .
H6 H 0.2275 1.1853 0.6378 0.061 Uiso 1 1 calc R . .
C7 C 0.26118(16) 1.17203(13) 0.5806(5) 0.0463(15) Uani 1 1 d . . .
H7 H 0.2735 1.1912 0.5336 0.056 Uiso 1 1 calc R . .
C8 C 0.27075(14) 1.14656(12) 0.5860(4) 0.0342(12) Uani 1 1 d . . .
H8 H 0.2894 1.1491 0.5432 0.041 Uiso 1 1 calc R . .
C9 C 0.29508(13) 1.09614(11) 0.5484(4) 0.0273(10) Uani 1 1 d . . .
C10 C 0.28422(13) 1.09059(13) 0.4340(4) 0.0331(11) Uani 1 1 d . . .
H10 H 0.2609 1.0791 0.4173 0.040 Uiso 1 1 calc R . .
C11 C 0.30795(15) 1.10207(14) 0.3439(5) 0.0420(13) Uani 1 1 d . . .
H11 H 0.3002 1.0982 0.2673 0.050 Uiso 1 1 calc R . .
C12 C 0.34243(14) 1.11887(13) 0.3656(5) 0.0385(13) Uani 1 1 d . . .
H12 H 0.3581 1.1268 0.3044 0.046 Uiso 1 1 calc R . .
C13 C 0.35370(13) 1.12391(12) 0.4787(5) 0.0363(12) Uani 1 1 d . . .
H13 H 0.3771 1.1347 0.4943 0.044 Uiso 1 1 calc R . .
C14 C 0.33029(12) 1.11291(12) 0.5702(4) 0.0313(11) Uani 1 1 d . . .
H14 H 0.3382 1.1168 0.6466 0.038 Uiso 1 1 calc R . .
C15 C 0.28898(11) 1.09600(11) 0.7986(4) 0.0231(10) Uani 1 1 d . . .
C16 C 0.29188(12) 1.12055(12) 0.8769(4) 0.0303(11) Uani 1 1 d . . .
H16 H 0.2828 1.1346 0.8585 0.036 Uiso 1 1 calc R . .
C17 C 0.30810(13) 1.12452(13) 0.9826(4) 0.0354(12) Uani 1 1 d . . .
H17 H 0.3101 1.1413 1.0343 0.043 Uiso 1 1 calc R . .
C18 C 0.32139(13) 1.10376(13) 1.0119(4) 0.0353(12) Uani 1 1 d . . .
H18 H 0.3318 1.1062 1.0840 0.042 Uiso 1 1 calc R . .
C19 C 0.31936(12) 1.07930(12) 0.9345(4) 0.0292(11) Uani 1 1 d . . .
H19 H 0.3284 1.0653 0.9535 0.035 Uiso 1 1 calc R . .
C20 C 0.30372(11) 1.07604(11) 0.8289(4) 0.0234(10) Uani 1 1 d . . .
C21 C 0.30080(12) 1.02347(11) 0.7761(4) 0.0234(10) Uani 1 1 d . . .
C22 C 0.33083(13) 1.02194(13) 0.7722(4) 0.0317(11) Uani 1 1 d . . .
H22 H 0.3513 1.0409 0.7480 0.038 Uiso 1 1 calc R . .
C23 C 0.32991(14) 0.99210(14) 0.8044(5) 0.0386(13) Uani 1 1 d . . .
H23 H 0.3499 0.9908 0.8028 0.046 Uiso 1 1 calc R . .
C24 C 0.29942(14) 0.96408(13) 0.8392(5) 0.0357(12) Uani 1 1 d . . .
H24 H 0.2989 0.9440 0.8616 0.043 Uiso 1 1 calc R . .
C25 C 0.26949(13) 0.96590(12) 0.8410(4) 0.0313(11) Uani 1 1 d . . .
H25 H 0.2491 0.9467 0.8638 0.038 Uiso 1 1 calc R . .
C26 C 0.26918(12) 0.99563(11) 0.8098(4) 0.0236(10) Uani 1 1 d . . .
C27 C 0.23418(12) 1.01415(12) 0.9694(4) 0.0296(11) Uani 1 1 d . . .
C28 C 0.22625(15) 1.03868(14) 1.0035(5) 0.0459(15) Uani 1 1 d . . .
H28 H 0.2222 1.0513 0.9481 0.055 Uiso 1 1 calc R . .
C29 C 0.22428(18) 1.04452(16) 1.1225(6) 0.063(2) Uani 1 1 d . . .
H29 H 0.2189 1.0611 1.1451 0.075 Uiso 1 1 calc R . .
C30 C 0.23009(16) 1.02642(16) 1.2059(5) 0.0564(18) Uani 1 1 d . . .
H30 H 0.2278 1.0300 1.2843 0.068 Uiso 1 1 calc R . .
C31 C 0.23915(14) 1.00351(16) 1.1736(5) 0.0486(16) Uani 1 1 d . . .
H31 H 0.2440 0.9917 1.2299 0.058 Uiso 1 1 calc R . .
C32 C 0.24137(13) 0.99725(15) 1.0570(5) 0.0402(13) Uani 1 1 d . . .
H32 H 0.2478 0.9813 1.0365 0.048 Uiso 1 1 calc R . .
C33 C 0.19633(12) 0.95515(12) 0.8324(4) 0.0273(10) Uani 1 1 d . . .
C34 C 0.17127(13) 0.94496(13) 0.9194(5) 0.0383(13) Uani 1 1 d . . .
H34 H 0.1734 0.9604 0.9773 0.046 Uiso 1 1 calc R . .
C35 C 0.14303(14) 0.91160(15) 0.9190(6) 0.0499(16) Uani 1 1 d . . .
H35 H 0.1263 0.9049 0.9762 0.060 Uiso 1 1 calc R . .
C36 C 0.14015(14) 0.88883(14) 0.8341(6) 0.0472(15) Uani 1 1 d . . .
H36 H 0.1216 0.8665 0.8355 0.057 Uiso 1 1 calc R . .
C37 C 0.16404(13) 0.89838(13) 0.7475(5) 0.0407(13) Uani 1 1 d . . .
H37 H 0.1616 0.8829 0.6897 0.049 Uiso 1 1 calc R . .
C38 C 0.19190(13) 0.93145(12) 0.7469(5) 0.0331(12) Uani 1 1 d . . .
H38 H 0.2081 0.9380 0.6877 0.040 Uiso 1 1 calc R . .
N2 N 0.17080(10) 0.97770(10) 0.6306(4) 0.0309(9) Uani 1 1 d . A .
O2 O 0.30205(8) 1.05372(7) 0.7426(3) 0.0243(7) Uani 1 1 d . . .
P1 P 0.26360(3) 1.08400(3) 0.66556(10) 0.0222(3) Uani 1 1 d . A .
P2 P 0.23085(3) 0.99977(3) 0.81912(10) 0.0224(2) Uani 1 1 d . A .
Br2 Br 0.192584(13) 1.042511(13) 0.48179(5) 0.03452(13) Uani 1 1 d . A .
Re1 Re 0.215198(4) 1.025495(4) 0.662176(16) 0.02194(7) Uani 1 1 d D . .
Br1A Br 0.24619(1) 1.00418(1) 0.52819(5) 0.02926(18) Uani 0.908(2) 1 d PD A 1
N1A N 0.18918(13) 1.03424(11) 0.7586(4) 0.0345(11) Uani 0.908(2) 1 d PD A 1
O1A O 0.17143(14) 1.03823(15) 0.8183(6) 0.0667(19) Uani 0.908(2) 1 d PD A 1
Br1B Br 0.17174(18) 1.0279(2) 0.7986(6) 0.02926(18) Uani 0.092(2) 1 d PD A 2
N1B N 0.2413(12) 1.0172(13) 0.562(4) 0.0345(11) Uani 0.092(2) 1 d PD A 2
O1B O 0.2588(14) 1.0144(15) 0.497(5) 0.0667(19) Uani 0.092(2) 1 d PD A 2
C43 C 0.0570 0.9994 0.6633 0.225(13) Uani 0.17 1 d PD . .
H43A H 0.0565 0.9908 0.7411 0.271 Uiso 0.17 1 calc PR . .
H43B H 0.0559 0.9824 0.6089 0.271 Uiso 0.17 1 calc PR . .
Cl1 Cl 0.0990(3) 1.0393(3) 0.644(2) 0.225(13) Uani 0.17 1 d PD . .
Cl2 Cl 0.0179(2) 1.0029(4) 0.6434(19) 0.225(13) Uani 0.17 1 d PD . .
O3 O 0.0600(5) 0.9064(5) 0.8260(14) 0.186(6) Uani 0.50 1 d PD . .
C39 C 0.0248(5) 0.8865(6) 0.7901(15) 0.186(6) Uani 0.50 1 d PD . .
H39A H 0.0195 0.8637 0.7667 0.223 Uiso 0.50 1 calc PR . .
H39B H 0.0204 0.8975 0.7246 0.223 Uiso 0.50 1 calc PR . .
C40 C 0.0027(4) 0.8845(6) 0.8933(19) 0.186(6) Uani 0.50 1 d PD . .
H40A H -0.0037 0.8641 0.9397 0.223 Uiso 0.50 1 calc PR . .
H40B H -0.0180 0.8844 0.8682 0.223 Uiso 0.50 1 calc PR . .
C41 C 0.0263(6) 0.9171(6) 0.9611(17) 0.186(6) Uani 0.50 1 d PD . .
H41A H 0.0221 0.9355 0.9398 0.223 Uiso 0.50 1 calc PR . .
H41B H 0.0228 0.9131 1.0441 0.223 Uiso 0.50 1 calc PR . .
C42 C 0.0626(5) 0.9260(6) 0.9274(17) 0.186(6) Uani 0.50 1 d PD . .
H42A H 0.0765 0.9503 0.9112 0.223 Uiso 0.50 1 calc PR . .
H42B H 0.0733 0.9203 0.9904 0.223 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 C1 C2 179.1(7) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 C8 118.0(5) . .
C4 C3 P1 120.5(4) . .
C8 C3 P1 121.5(4) . .
C3 C4 C5 121.1(5) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 120.7(6) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 119.7(5) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C8 120.6(5) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C3 C8 C7 119.8(5) . .
C3 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C10 C9 C14 118.2(5) . .
C10 C9 P1 119.7(4) . .
C14 C9 P1 122.0(4) . .
C9 C10 C11 120.4(5) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 121.2(5) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 119.2(5) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C12 C13 C14 120.4(5) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C13 C14 C9 120.6(5) . .
C13 C14 H14 119.7 . .
C9 C14 H14 119.7 . .
C16 C15 C20 117.7(4) . .
C16 C15 P1 125.4(4) . .
C20 C15 P1 116.5(3) . .
C15 C16 C17 120.6(5) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C18 C17 C16 120.5(5) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 120.2(5) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 118.7(5) . .
C20 C19 H19 120.6 . .
C18 C19 H19 120.6 . .
C19 C20 O2 123.3(4) . .
C19 C20 C15 122.2(4) . .
O2 C20 C15 114.5(4) . .
C22 C21 O2 118.4(4) . .
C22 C21 C26 122.9(4) . .
O2 C21 C26 118.6(4) . .
C23 C22 C21 119.0(5) . .
C23 C22 H22 120.5 . .
C21 C22 H22 120.5 . .
C22 C23 C24 120.1(5) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 C25 120.1(5) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C26 121.9(5) . .
C24 C25 H25 119.1 . .
C26 C25 H25 119.1 . .
C25 C26 C21 115.9(4) . .
C25 C26 P2 123.1(4) . .
C21 C26 P2 120.9(3) . .
C28 C27 C32 117.1(5) . .
C28 C27 P2 123.1(4) . .
C32 C27 P2 119.4(4) . .
C27 C28 C29 119.6(6) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C30 C29 C28 121.6(6) . .
C30 C29 H29 119.2 . .
C28 C29 H29 119.2 . .
C31 C30 C29 119.2(6) . .
C31 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
C30 C31 C32 120.5(6) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C31 C32 C27 121.9(6) . .
C31 C32 H32 119.0 . .
C27 C32 H32 119.0 . .
C38 C33 C34 118.1(4) . .
C38 C33 P2 120.0(4) . .
C34 C33 P2 121.4(4) . .
C35 C34 C33 119.9(5) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C36 C35 C34 119.9(6) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C37 C36 C35 121.1(5) . .
C37 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C36 C37 C38 119.2(5) . .
C36 C37 H37 120.4 . .
C38 C37 H37 120.4 . .
C37 C38 C33 121.8(5) . .
C37 C38 H38 119.1 . .
C33 C38 H38 119.1 . .
C1 N2 Re1 169.5(4) . .
C20 O2 C21 118.2(3) . .
C15 P1 C9 104.6(2) . .
C15 P1 C3 101.6(2) . .
C9 P1 C3 101.7(2) . .
C15 P1 Re1 115.01(15) . .
C9 P1 Re1 116.82(15) . .
C3 P1 Re1 115.10(16) . .
C27 P2 C26 100.2(2) . .
C27 P2 C33 100.6(2) . .
C26 P2 C33 102.7(2) . .
C27 P2 Re1 121.74(17) . .
C26 P2 Re1 121.18(15) . .
C33 P2 Re1 107.18(15) . .
N1A Re1 N1B 178.7(16) . .
N1A Re1 N2 86.59(19) . .
N1B Re1 N2 93.5(15) . .
N1A Re1 P2 91.26(15) . .
N1B Re1 P2 90.0(15) . .
N2 Re1 P2 89.68(11) . .
N1A Re1 P1 94.70(15) . .
N1B Re1 P1 84.9(15) . .
N2 Re1 P1 169.40(11) . .
P2 Re1 P1 100.79(4) . .
N1A Re1 Br1B 8.9(2) . .
N1B Re1 Br1B 171.5(15) . .
N2 Re1 Br1B 78.1(2) . .
P2 Re1 Br1B 88.54(18) . .
P1 Re1 Br1B 103.55(18) . .
N1A Re1 Br1A 172.04(15) . .
N1B Re1 Br1A 8.6(15) . .
N2 Re1 Br1A 86.00(12) . .
P2 Re1 Br1A 85.79(3) . .
P1 Re1 Br1A 93.11(3) . .
Br1B Re1 Br1A 163.15(18) . .
N1A Re1 Br2 91.95(15) . .
N1B Re1 Br2 86.8(15) . .
N2 Re1 Br2 81.47(11) . .
P2 Re1 Br2 170.39(3) . .
P1 Re1 Br2 87.96(3) . .
Br1B Re1 Br2 93.28(18) . .
Br1A Re1 Br2 89.827(18) . .
O1A N1A Re1 176.7(5) . .
O1B N1B Re1 175(5) . .
Cl1 C43 Cl2 116.9(6) . .
Cl1 C43 H43A 108.1 . .
Cl2 C43 H43A 108.1 . .
Cl1 C43 H43B 108.1 . .
Cl2 C43 H43B 108.1 . .
H43A C43 H43B 107.3 . .
Cl2 Cl2 Cl2 60.00(3) 2_675 3_465
Cl2 Cl2 C43 161.5(17) 2_675 .
Cl2 Cl2 C43 136.7(17) 3_465 .
C42 O3 C39 110.0(5) . .
O3 C39 C40 107.4(6) . .
O3 C39 H39A 110.2 . .
C40 C39 H39A 110.2 . .
O3 C39 H39B 110.2 . .
C40 C39 H39B 110.2 . .
H39A C39 H39B 108.5 . .
C39 C40 C41 102.6(6) . .
C39 C40 H40A 111.2 . .
C41 C40 H40A 111.2 . .
C39 C40 H40B 111.2 . .
C41 C40 H40B 111.2 . .
H40A C40 H40B 109.2 . .
C42 C41 C40 105.3(5) . .
C42 C41 H41A 110.7 . .
C40 C41 H41A 110.7 . .
C42 C41 H41B 110.7 . .
C40 C41 H41B 110.7 . .
H41A C41 H41B 108.8 . .
O3 C42 C41 107.3(5) . .
O3 C42 H42A 110.3 . .
C41 C42 H42A 110.3 . .
O3 C42 H42B 110.3 . .
C41 C42 H42B 110.3 . .
H42A C42 H42B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.122(6) .
C1 C2 1.436(7) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C4 1.385(7) .
C3 C8 1.391(7) .
C3 P1 1.832(5) .
C4 C5 1.387(7) .
C4 H4 0.9300 .
C5 C6 1.361(9) .
C5 H5 0.9300 .
C6 C7 1.361(9) .
C6 H6 0.9300 .
C7 C8 1.412(7) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.381(7) .
C9 C14 1.395(7) .
C9 P1 1.828(5) .
C10 C11 1.389(7) .
C10 H10 0.9300 .
C11 C12 1.366(8) .
C11 H11 0.9300 .
C12 C13 1.373(8) .
C12 H12 0.9300 .
C13 C14 1.393(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.379(6) .
C15 C20 1.401(6) .
C15 P1 1.821(5) .
C16 C17 1.381(7) .
C16 H16 0.9300 .
C17 C18 1.379(7) .
C17 H17 0.9300 .
C18 C19 1.382(7) .
C18 H18 0.9300 .
C19 C20 1.374(6) .
C19 H19 0.9300 .
C20 O2 1.387(5) .
C21 C22 1.387(6) .
C21 O2 1.388(5) .
C21 C26 1.400(6) .
C22 C23 1.373(7) .
C22 H22 0.9300 .
C23 C24 1.379(8) .
C23 H23 0.9300 .
C24 C25 1.389(7) .
C24 H24 0.9300 .
C25 C26 1.392(6) .
C25 H25 0.9300 .
C26 P2 1.828(5) .
C27 C28 1.376(7) .
C27 C32 1.394(7) .
C27 P2 1.824(5) .
C28 C29 1.404(8) .
C28 H28 0.9300 .
C29 C30 1.365(10) .
C29 H29 0.9300 .
C30 C31 1.336(9) .
C30 H30 0.9300 .
C31 C32 1.383(8) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C38 1.389(7) .
C33 C34 1.401(7) .
C33 P2 1.829(5) .
C34 C35 1.400(7) .
C34 H34 0.9300 .
C35 C36 1.374(9) .
C35 H35 0.9300 .
C36 C37 1.367(8) .
C36 H36 0.9300 .
C37 C38 1.385(7) .
C37 H37 0.9300 .
C38 H38 0.9300 .
N2 Re1 2.109(4) .
P1 Re1 2.4366(11) .
P2 Re1 2.4298(12) .
Br2 Re1 2.5881(5) .
Re1 N1A 1.793(5) .
Re1 N1B 1.81(4) .
Re1 Br1B 2.551(5) .
Re1 Br1A 2.5634(6) .
N1A O1A 1.133(8) .
N1B O1B 1.134(10) .
C43 Cl1 1.855(5) .
C43 Cl2 1.858(5) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
Cl2 Cl2 1.295(11) 2_675
Cl2 Cl2 1.295(11) 3_465
O3 C42 1.429(5) .
O3 C39 1.438(5) .
C39 C40 1.521(5) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.527(5) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.524(5) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
