#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:09:40 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178597 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/08/4070878.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_4070878
loop_
_publ_author_name
'Choualeb, A.'
'Maccaroni, E.'
'Blacque, O.'
'Schmalle, H. W.'
'Berke, H.'
_publ_section_title
;
 Rhenium Nitrosyl Complexes for Hydrogenations and Hydrosilylations
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3474
_journal_paper_doi               10.1021/om7011024
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety
'2(C38 H69 Br2 N2 O P2 Re), 2(C4 H8 O), C4 H8 O'
_chemical_formula_sum            'C88 H162 Br4 N4 O5 P4 Re2'
_chemical_formula_weight         2172.12
_chemical_name_systematic
; 
 [Cis-dibromo-cis(acetonitrilo-nitrosyl)-trans-bis(tricyclohexyl-
 phosphine)rhenium] tetrahydrofurane sesquisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.501(16)
_cell_angle_beta                 93.603(15)
_cell_angle_gamma                96.888(16)
_cell_formula_units_Z            1
_cell_length_a                   9.9073(12)
_cell_length_b                   14.117(2)
_cell_length_c                   17.523(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.20
_cell_volume                     2320.8(6)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    'PLATON, PLUTON (Spek, 1990, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       'φ oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_sigmaI/netI    0.2185
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25597
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  7.0
_exptl_absorpt_coefficient_mu    4.446
_exptl_absorpt_correction_T_max  0.9089
_exptl_absorpt_correction_T_min  0.7521
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Coppens et al. 1965'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.688
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         10310
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.689
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0203P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                5474
_reflns_number_total             10310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7011024-file001.cif
_cod_data_source_block           2b
_cod_database_code               4070878
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.69496(4) 0.69973(2) 0.724990(19) 0.01213(8) Uani 1 d D . .
Br1 Br 0.94103(9) 0.66313(6) 0.70356(4) 0.0220(2) Uani 1 d . . .
Br2 Br 0.77034(11) 0.88024(6) 0.81667(6) 0.0219(3) Uani 0.872(3) d P A 1
N11 N 0.6142(8) 0.5833(5) 0.6647(4) 0.0152(15) Uiso 0.872(3) d PD A 1
O11 O 0.5512(7) 0.5059(5) 0.6279(4) 0.020(2) Uiso 0.872(3) d PD A 1
Br3 Br 0.5669(9) 0.5332(7) 0.6434(5) 0.0219(3) Uani 0.128(3) d P A 2
N12 N 0.766(5) 0.816(2) 0.791(2) 0.0152(15) Uiso 0.128(3) d PD A 2
O12 O 0.8202 0.896(3) 0.828(3) 0.020(2) Uiso 0.128(3) d PD A 2
P1 P 0.7059(2) 0.76546(13) 0.60605(10) 0.0126(4) Uani 1 d . . .
P2 P 0.7171(2) 0.63827(13) 0.84555(10) 0.0131(4) Uani 1 d . . .
N2 N 0.5039(7) 0.7398(4) 0.7458(3) 0.0151(15) Uani 1 d . . .
C1 C 0.4041(10) 0.7635(6) 0.7592(4) 0.027(2) Uani 1 d . . .
C2 C 0.2707(10) 0.7983(8) 0.7775(6) 0.048(3) Uani 1 d . . .
H2A H 0.2817 0.8484 0.8302 0.072 Uiso 1 calc R . .
H2B H 0.2035 0.7416 0.7778 0.072 Uiso 1 calc R . .
H2C H 0.2389 0.8281 0.7367 0.072 Uiso 1 calc R . .
C3 C 0.7860(8) 0.6901(5) 0.5210(4) 0.0169(16) Uani 1 d . . .
H3 H 0.8866 0.7121 0.5340 0.020 Uiso 1 calc R . .
C4 C 0.7651(8) 0.5775(5) 0.5081(4) 0.0215(18) Uani 1 d . . .
H4A H 0.6676 0.5503 0.4909 0.026 Uiso 1 calc R . .
H4B H 0.7900 0.5637 0.5591 0.026 Uiso 1 calc R . .
C5 C 0.8536(8) 0.5260(5) 0.4442(4) 0.0240(18) Uani 1 d . . .
H5A H 0.9514 0.5508 0.4625 0.029 Uiso 1 calc R . .
H5B H 0.8384 0.4531 0.4360 0.029 Uiso 1 calc R . .
C6 C 0.8171(9) 0.5477(5) 0.3651(4) 0.0258(19) Uani 1 d . . .
H6A H 0.8757 0.5155 0.3246 0.031 Uiso 1 calc R . .
H6B H 0.7207 0.5196 0.3452 0.031 Uiso 1 calc R . .
C7 C 0.8371(9) 0.6576(5) 0.3773(4) 0.028(2) Uani 1 d . . .
H7A H 0.8123 0.6711 0.3261 0.033 Uiso 1 calc R . .
H7B H 0.9345 0.6851 0.3946 0.033 Uiso 1 calc R . .
C8 C 0.7498(9) 0.7083(5) 0.4397(4) 0.0242(19) Uani 1 d . . .
H8A H 0.6522 0.6824 0.4214 0.029 Uiso 1 calc R . .
H8B H 0.7634 0.7810 0.4465 0.029 Uiso 1 calc R . .
C9 C 0.5416(8) 0.7811(5) 0.5592(4) 0.0159(16) Uani 1 d . . .
H9 H 0.5622 0.7975 0.5088 0.019 Uiso 1 calc R . .
C10 C 0.4409(7) 0.6826(5) 0.5332(4) 0.0193(17) Uani 1 d . . .
H10A H 0.4856 0.6288 0.4994 0.023 Uiso 1 calc R . .
H10B H 0.4162 0.6633 0.5812 0.023 Uiso 1 calc R . .
C11 C 0.3114(8) 0.6940(6) 0.4863(4) 0.0234(18) Uani 1 d . . .
H11A H 0.3352 0.7078 0.4361 0.028 Uiso 1 calc R . .
H11B H 0.2471 0.6309 0.4721 0.028 Uiso 1 calc R . .
C12 C 0.2430(9) 0.7781(5) 0.5349(5) 0.030(2) Uani 1 d . . .
H12A H 0.2110 0.7613 0.5825 0.037 Uiso 1 calc R . .
H12B H 0.1622 0.7861 0.5023 0.037 Uiso 1 calc R . .
C13 C 0.3408(9) 0.8758(5) 0.5616(5) 0.028(2) Uani 1 d . . .
H13A H 0.2945 0.9283 0.5956 0.034 Uiso 1 calc R . .
H13B H 0.3641 0.8963 0.5139 0.034 Uiso 1 calc R . .
C14 C 0.4735(8) 0.8678(5) 0.6087(4) 0.0206(17) Uani 1 d . . .
H14A H 0.5369 0.9311 0.6207 0.025 Uiso 1 calc R . .
H14B H 0.4524 0.8560 0.6600 0.025 Uiso 1 calc R . .
C15 C 0.8081(8) 0.8929(5) 0.6314(4) 0.0160(17) Uani 1 d . . .
H15 H 0.7673 0.9349 0.6778 0.019 Uiso 1 calc R . .
C16 C 0.8036(9) 0.9481(6) 0.5666(4) 0.031(2) Uani 1 d . . .
H16A H 0.8531 0.9148 0.5215 0.038 Uiso 1 calc R . .
H16B H 0.7076 0.9456 0.5458 0.038 Uiso 1 calc R . .
C17 C 0.8702(9) 1.0580(6) 0.6028(5) 0.038(2) Uani 1 d . . .
H17A H 0.8689 1.0923 0.5608 0.045 Uiso 1 calc R . .
H17B H 0.8167 1.0923 0.6454 0.045 Uiso 1 calc R . .
C18 C 1.0166(9) 1.0646(6) 0.6374(5) 0.036(2) Uani 1 d . . .
H18A H 1.0543 1.1354 0.6640 0.044 Uiso 1 calc R . .
H18B H 1.0728 1.0382 0.5936 0.044 Uiso 1 calc R . .
C19 C 1.0244(9) 1.0050(5) 0.6983(4) 0.0260(19) Uani 1 d . . .
H19A H 1.1213 1.0062 0.7166 0.031 Uiso 1 calc R . .
H19B H 0.9781 1.0367 0.7454 0.031 Uiso 1 calc R . .
C20 C 0.9565(8) 0.8961(5) 0.6610(4) 0.0221(18) Uani 1 d . . .
H20A H 1.0061 0.8630 0.6158 0.026 Uiso 1 calc R . .
H20B H 0.9613 0.8595 0.7014 0.026 Uiso 1 calc R . .
C21 C 0.8060(8) 0.5279(5) 0.8305(4) 0.0167(16) Uani 1 d . . .
H21 H 0.9054 0.5547 0.8356 0.020 Uiso 1 calc R . .
C22 C 0.7922(9) 0.4734(5) 0.8953(4) 0.0232(19) Uani 1 d . . .
H22A H 0.8122 0.5230 0.9488 0.028 Uiso 1 calc R . .
H22B H 0.6968 0.4404 0.8907 0.028 Uiso 1 calc R . .
C23 C 0.8874(10) 0.3963(5) 0.8878(5) 0.034(2) Uani 1 d . . .
H23A H 0.8727 0.3622 0.9294 0.041 Uiso 1 calc R . .
H23B H 0.9831 0.4300 0.8973 0.041 Uiso 1 calc R . .
C24 C 0.8652(9) 0.3191(5) 0.8058(4) 0.0283(19) Uani 1 d . . .
H24A H 0.7745 0.2782 0.7993 0.034 Uiso 1 calc R . .
H24B H 0.9357 0.2741 0.8013 0.034 Uiso 1 calc R . .
C25 C 0.8737(9) 0.3716(5) 0.7391(4) 0.030(2) Uani 1 d . . .
H25A H 0.9688 0.4039 0.7410 0.036 Uiso 1 calc R . .
H25B H 0.8502 0.3208 0.6863 0.036 Uiso 1 calc R . .
C26 C 0.7787(8) 0.4492(5) 0.7479(4) 0.0234(18) Uani 1 d . . .
H26A H 0.6829 0.4160 0.7404 0.028 Uiso 1 calc R . .
H26B H 0.7908 0.4827 0.7057 0.028 Uiso 1 calc R . .
C27 C 0.5565(8) 0.6028(5) 0.8868(4) 0.0184(17) Uani 1 d . . .
H27 H 0.5819 0.5715 0.9292 0.022 Uiso 1 calc R . .
C28 C 0.4570(8) 0.5252(5) 0.8238(4) 0.0241(19) Uani 1 d . . .
H28A H 0.5025 0.4666 0.7998 0.029 Uiso 1 calc R . .
H28B H 0.4290 0.5537 0.7807 0.029 Uiso 1 calc R . .
C29 C 0.3285(9) 0.4918(6) 0.8615(5) 0.035(2) Uani 1 d . . .
H29A H 0.2637 0.4426 0.8195 0.043 Uiso 1 calc R . .
H29B H 0.3556 0.4595 0.9022 0.043 Uiso 1 calc R . .
C30 C 0.2604(9) 0.5806(6) 0.8997(5) 0.036(2) Uani 1 d . . .
H30A H 0.1809 0.5590 0.9254 0.043 Uiso 1 calc R . .
H30B H 0.2264 0.6093 0.8581 0.043 Uiso 1 calc R . .
C31 C 0.3585(9) 0.6597(6) 0.9619(5) 0.036(2) Uani 1 d . . .
H31A H 0.3855 0.6329 1.0060 0.044 Uiso 1 calc R . .
H31B H 0.3117 0.7182 0.9844 0.044 Uiso 1 calc R . .
C32 C 0.4858(8) 0.6930(5) 0.9267(4) 0.0244(19) Uani 1 d . . .
H32A H 0.5499 0.7414 0.9696 0.029 Uiso 1 calc R . .
H32B H 0.4603 0.7266 0.8865 0.029 Uiso 1 calc R . .
C33 C 0.8177(8) 0.7328(5) 0.9334(4) 0.0159(17) Uani 1 d . . .
H33 H 0.7758 0.7949 0.9379 0.019 Uiso 1 calc R . .
C34 C 0.9672(8) 0.7613(5) 0.9205(4) 0.0215(18) Uani 1 d . . .
H34A H 1.0199 0.7071 0.9240 0.026 Uiso 1 calc R . .
H34B H 0.9716 0.7695 0.8664 0.026 Uiso 1 calc R . .
C35 C 1.0295(9) 0.8569(5) 0.9822(4) 0.030(2) Uani 1 d . . .
H35A H 1.1266 0.8723 0.9738 0.036 Uiso 1 calc R . .
H35B H 0.9818 0.9120 0.9751 0.036 Uiso 1 calc R . .
C36 C 1.0213(9) 0.8515(6) 1.0659(4) 0.034(2) Uani 1 d . . .
H36A H 1.0521 0.9186 1.1039 0.041 Uiso 1 calc R . .
H36B H 1.0838 0.8060 1.0766 0.041 Uiso 1 calc R . .
C37 C 0.8778(10) 0.8148(6) 1.0804(4) 0.037(2) Uani 1 d . . .
H37A H 0.8192 0.8670 1.0808 0.045 Uiso 1 calc R . .
H37B H 0.8801 0.8031 1.1335 0.045 Uiso 1 calc R . .
C38 C 0.8161(8) 0.7187(5) 1.0164(4) 0.0248(19) Uani 1 d . . .
H38A H 0.7209 0.6991 1.0261 0.030 Uiso 1 calc R . .
H38B H 0.8690 0.6644 1.0194 0.030 Uiso 1 calc R . .
O2 O 0.609(2) 0.9974(18) 0.0026(15) 0.139(6) Uiso 0.50 d PD . .
C39 C 0.501(3) 1.001(2) -0.0579 0.139(6) Uiso 0.50 d PD . .
H39A H 0.5332 0.9881 -0.1118 0.167 Uiso 0.50 calc PR . .
H39B H 0.4642 1.0647 -0.0434 0.167 Uiso 0.50 calc PR . .
C40 C 0.397(4) 0.914(2) -0.0525(18) 0.139(6) Uiso 0.50 d PD . .
H40A H 0.3039 0.9150 -0.0760 0.167 Uiso 0.50 calc PR . .
H40B H 0.4261 0.8478 -0.0746 0.167 Uiso 0.50 calc PR . .
C41 C 0.413(3) 0.950(3) 0.0368(18) 0.139(6) Uiso 0.50 d PD . .
H41A H 0.3720 0.8945 0.0564 0.167 Uiso 0.50 calc PR . .
H41B H 0.3592 1.0052 0.0541 0.167 Uiso 0.50 calc PR . .
C42 C 0.559(3) 0.985(3) 0.0787(17) 0.139(6) Uiso 0.50 d PD . .
H42A H 0.5678 1.0487 0.1224 0.167 Uiso 0.50 calc PR . .
H42B H 0.5993 0.9338 0.0973 0.167 Uiso 0.50 calc PR . .
O31 O 0.5042(19) 0.9017(12) 0.2358(9) 0.088(2) Uiso 0.535(10) d PD . .
C431 C 0.413(2) 0.877(2) 0.2946(14) 0.088(2) Uiso 0.535(10) d PD . .
H43A H 0.3325 0.8257 0.2708 0.106 Uiso 0.535(10) calc PR . .
H43B H 0.3900 0.9346 0.3359 0.106 Uiso 0.535(10) calc PR . .
C441 C 0.539(2) 0.836(2) 0.3171(13) 0.088(2) Uiso 0.535(10) d PD . .
H44A H 0.5127 0.7874 0.3466 0.106 Uiso 0.535(10) calc PR . .
H44B H 0.6041 0.8914 0.3536 0.106 Uiso 0.535(10) calc PR . .
C451 C 0.611(3) 0.7851(18) 0.2461(12) 0.088(2) Uiso 0.535(10) d PD . .
H45A H 0.5971 0.7117 0.2355 0.106 Uiso 0.535(10) calc PR . .
H45B H 0.7099 0.8100 0.2541 0.106 Uiso 0.535(10) calc PR . .
C461 C 0.540(3) 0.8154(17) 0.1795(14) 0.088(2) Uiso 0.535(10) d PD . .
H46A H 0.6021 0.8315 0.1416 0.106 Uiso 0.535(10) calc PR . .
H46B H 0.4595 0.7668 0.1506 0.106 Uiso 0.535(10) calc PR . .
O32 O 0.518(2) 0.7298(13) 0.1920(10) 0.088(2) Uiso 0.465(10) d PD . .
C462 C 0.552(3) 0.7659(19) 0.2812(13) 0.088(2) Uiso 0.465(10) d PD . .
H46C H 0.6521 0.7831 0.2966 0.106 Uiso 0.465(10) calc PR . .
H46D H 0.5138 0.7166 0.3074 0.106 Uiso 0.465(10) calc PR . .
C452 C 0.480(4) 0.859(2) 0.2998(16) 0.088(2) Uiso 0.465(10) d PD . .
H45C H 0.5453 0.9159 0.3341 0.106 Uiso 0.465(10) calc PR . .
H45D H 0.4037 0.8478 0.3316 0.106 Uiso 0.465(10) calc PR . .
C442 C 0.420(4) 0.891(2) 0.2264(14) 0.088(2) Uiso 0.465(10) d PD . .
H44C H 0.3194 0.8747 0.2158 0.106 Uiso 0.465(10) calc PR . .
H44D H 0.4501 0.9618 0.2307 0.106 Uiso 0.465(10) calc PR . .
C432 C 0.493(4) 0.8213(18) 0.1695(17) 0.088(2) Uiso 0.465(10) d PD . .
H43C H 0.5819 0.8577 0.1640 0.106 Uiso 0.465(10) calc PR . .
H43D H 0.4391 0.8001 0.1164 0.106 Uiso 0.465(10) 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N11 Re1 N12 175.3(15) . .
N11 Re1 N2 88.2(3) . .
N12 Re1 N2 88.3(16) . .
N11 Re1 P2 92.3(2) . .
N12 Re1 P2 84.8(14) . .
N2 Re1 P2 93.89(16) . .
N11 Re1 P1 91.2(2) . .
N12 Re1 P1 92.1(14) . .
N2 Re1 P1 92.74(16) . .
P2 Re1 P1 172.60(7) . .
N11 Re1 Br3 3.5(3) . .
N12 Re1 Br3 171.9(15) . .
N2 Re1 Br3 85.2(3) . .
P2 Re1 Br3 90.76(17) . .
P1 Re1 Br3 93.06(17) . .
N11 Re1 Br1 95.9(2) . .
N12 Re1 Br1 87.7(16) . .
N2 Re1 Br1 175.83(17) . .
P2 Re1 Br1 86.84(5) . .
P1 Re1 Br1 86.31(5) . .
Br3 Re1 Br1 98.90(19) . .
N11 Re1 Br2 169.6(2) . .
N12 Re1 Br2 7.8(16) . .
N2 Re1 Br2 81.45(17) . .
P2 Re1 Br2 89.09(5) . .
P1 Re1 Br2 88.65(5) . .
Br3 Re1 Br2 166.61(19) . .
Br1 Re1 Br2 94.46(4) . .
O11 N11 Re1 174.6(6) . .
O12 N12 Re1 172(5) . .
C9 P1 C3 103.5(3) . .
C9 P1 C15 103.4(3) . .
C3 P1 C15 104.1(3) . .
C9 P1 Re1 116.4(2) . .
C3 P1 Re1 115.5(2) . .
C15 P1 Re1 112.4(2) . .
C21 P2 C33 104.4(3) . .
C21 P2 C27 104.2(3) . .
C33 P2 C27 102.9(3) . .
C21 P2 Re1 114.0(2) . .
C33 P2 Re1 112.7(2) . .
C27 P2 Re1 117.3(2) . .
C1 N2 Re1 177.7(6) . .
N2 C1 C2 178.4(9) . .
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 107.9(5) . .
C4 C3 P1 116.0(5) . .
C8 C3 P1 115.0(5) . .
C4 C3 H3 105.7 . .
C8 C3 H3 105.7 . .
P1 C3 H3 105.7 . .
C3 C4 C5 110.5(6) . .
C3 C4 H4A 109.6 . .
C5 C4 H4A 109.6 . .
C3 C4 H4B 109.6 . .
C5 C4 H4B 109.6 . .
H4A C4 H4B 108.1 . .
C6 C5 C4 110.1(6) . .
C6 C5 H5A 109.6 . .
C4 C5 H5A 109.6 . .
C6 C5 H5B 109.6 . .
C4 C5 H5B 109.6 . .
H5A C5 H5B 108.2 . .
C7 C6 C5 110.0(6) . .
C7 C6 H6A 109.7 . .
C5 C6 H6A 109.7 . .
C7 C6 H6B 109.7 . .
C5 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
C6 C7 C8 110.5(6) . .
C6 C7 H7A 109.6 . .
C8 C7 H7A 109.6 . .
C6 C7 H7B 109.6 . .
C8 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C7 C8 C3 111.4(6) . .
C7 C8 H8A 109.4 . .
C3 C8 H8A 109.4 . .
C7 C8 H8B 109.4 . .
C3 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C14 C9 C10 111.0(6) . .
C14 C9 P1 115.0(5) . .
C10 C9 P1 111.7(5) . .
C14 C9 H9 106.2 . .
C10 C9 H9 106.2 . .
P1 C9 H9 106.2 . .
C11 C10 C9 110.9(6) . .
C11 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
C11 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
C12 C11 C10 111.0(6) . .
C12 C11 H11A 109.4 . .
C10 C11 H11A 109.4 . .
C12 C11 H11B 109.4 . .
C10 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C11 C12 C13 111.1(7) . .
C11 C12 H12A 109.4 . .
C13 C12 H12A 109.4 . .
C11 C12 H12B 109.4 . .
C13 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C12 C13 C14 112.6(6) . .
C12 C13 H13A 109.1 . .
C14 C13 H13A 109.1 . .
C12 C13 H13B 109.1 . .
C14 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
C9 C14 C13 109.9(6) . .
C9 C14 H14A 109.7 . .
C13 C14 H14A 109.7 . .
C9 C14 H14B 109.7 . .
C13 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C20 C15 C16 108.6(6) . .
C20 C15 P1 113.4(5) . .
C16 C15 P1 117.1(5) . .
C20 C15 H15 105.6 . .
C16 C15 H15 105.6 . .
P1 C15 H15 105.6 . .
C17 C16 C15 109.9(6) . .
C17 C16 H16A 109.7 . .
C15 C16 H16A 109.7 . .
C17 C16 H16B 109.7 . .
C15 C16 H16B 109.7 . .
H16A C16 H16B 108.2 . .
C18 C17 C16 111.0(7) . .
C18 C17 H17A 109.4 . .
C16 C17 H17A 109.4 . .
C18 C17 H17B 109.4 . .
C16 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
C17 C18 C19 111.2(6) . .
C17 C18 H18A 109.4 . .
C19 C18 H18A 109.4 . .
C17 C18 H18B 109.4 . .
C19 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
C20 C19 C18 111.0(6) . .
C20 C19 H19A 109.4 . .
C18 C19 H19A 109.4 . .
C20 C19 H19B 109.4 . .
C18 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
C15 C20 C19 110.1(6) . .
C15 C20 H20A 109.6 . .
C19 C20 H20A 109.6 . .
C15 C20 H20B 109.6 . .
C19 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
C26 C21 C22 108.3(5) . .
C26 C21 P2 117.1(5) . .
C22 C21 P2 115.2(5) . .
C26 C21 H21 105.0 . .
C22 C21 H21 105.0 . .
P2 C21 H21 105.0 . .
C23 C22 C21 112.3(6) . .
C23 C22 H22A 109.1 . .
C21 C22 H22A 109.1 . .
C23 C22 H22B 109.1 . .
C21 C22 H22B 109.1 . .
H22A C22 H22B 107.9 . .
C22 C23 C24 112.0(7) . .
C22 C23 H23A 109.2 . .
C24 C23 H23A 109.2 . .
C22 C23 H23B 109.2 . .
C24 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C23 C24 C25 110.2(6) . .
C23 C24 H24A 109.6 . .
C25 C24 H24A 109.6 . .
C23 C24 H24B 109.6 . .
C25 C24 H24B 109.6 . .
H24A C24 H24B 108.1 . .
C26 C25 C24 112.2(6) . .
C26 C25 H25A 109.2 . .
C24 C25 H25A 109.2 . .
C26 C25 H25B 109.2 . .
C24 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
C25 C26 C21 111.7(6) . .
C25 C26 H26A 109.3 . .
C21 C26 H26A 109.3 . .
C25 C26 H26B 109.3 . .
C21 C26 H26B 109.3 . .
H26A C26 H26B 107.9 . .
C28 C27 C32 110.1(7) . .
C28 C27 P2 111.9(5) . .
C32 C27 P2 113.1(5) . .
C28 C27 H27 107.1 . .
C32 C27 H27 107.1 . .
P2 C27 H27 107.1 . .
C27 C28 C29 110.6(6) . .
C27 C28 H28A 109.5 . .
C29 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 108.1 . .
C30 C29 C28 110.0(7) . .
C30 C29 H29A 109.7 . .
C28 C29 H29A 109.7 . .
C30 C29 H29B 109.7 . .
C28 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
C29 C30 C31 111.2(8) . .
C29 C30 H30A 109.4 . .
C31 C30 H30A 109.4 . .
C29 C30 H30B 109.4 . .
C31 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C30 C31 C32 111.9(7) . .
C30 C31 H31A 109.2 . .
C32 C31 H31A 109.2 . .
C30 C31 H31B 109.2 . .
C32 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
C31 C32 C27 110.6(6) . .
C31 C32 H32A 109.5 . .
C27 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C27 C32 H32B 109.5 . .
H32A C32 H32B 108.1 . .
C38 C33 C34 107.7(6) . .
C38 C33 P2 120.2(5) . .
C34 C33 P2 114.0(5) . .
C38 C33 H33 104.4 . .
C34 C33 H33 104.4 . .
P2 C33 H33 104.4 . .
C35 C34 C33 110.7(6) . .
C35 C34 H34A 109.5 . .
C33 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
C36 C35 C34 112.6(6) . .
C36 C35 H35A 109.1 . .
C34 C35 H35A 109.1 . .
C36 C35 H35B 109.1 . .
C34 C35 H35B 109.1 . .
H35A C35 H35B 107.8 . .
C35 C36 C37 112.3(6) . .
C35 C36 H36A 109.1 . .
C37 C36 H36A 109.1 . .
C35 C36 H36B 109.1 . .
C37 C36 H36B 109.1 . .
H36A C36 H36B 107.9 . .
C36 C37 C38 111.9(7) . .
C36 C37 H37A 109.2 . .
C38 C37 H37A 109.2 . .
C36 C37 H37B 109.2 . .
C38 C37 H37B 109.2 . .
H37A C37 H37B 107.9 . .
C37 C38 C33 110.5(6) . .
C37 C38 H38A 109.5 . .
C33 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C33 C38 H38B 109.5 . .
H38A C38 H38B 108.1 . .
C41 O2 C40 73.0(18) 2_675 2_675
C41 O2 C39 43(2) 2_675 .
C40 O2 C39 97(2) 2_675 .
C41 O2 C42 133(3) 2_675 .
C40 O2 C42 71(2) 2_675 .
C39 O2 C42 114.5(19) . .
C41 O2 C39 108(3) 2_675 2_675
C40 O2 C39 65.2(14) 2_675 2_675
C39 O2 C39 86.2(14) . 2_675
C42 O2 C39 29.2(18) . 2_675
O2 C39 C40 99(2) . .
O2 C39 C39 47.5(13) . 2_675
C40 C39 C39 70.0(19) . 2_675
O2 C39 H39A 111.9 . .
C40 C39 H39A 111.9 . .
C39 C39 H39A 157.7 2_675 .
O2 C39 H39B 111.9 . .
C40 C39 H39B 111.9 . .
C39 C39 H39B 88.9 2_675 .
H39A C39 H39B 109.6 . .
C41 C40 C39 92(2) . .
C41 C40 H40A 113.2 . .
C39 C40 H40A 113.2 . .
C41 C40 H40B 113.2 . .
C39 C40 H40B 113.2 . .
H40A C40 H40B 110.6 . .
C40 C41 C42 117(3) . .
C40 C41 H41A 108.0 . .
C42 C41 H41A 108.0 . .
C40 C41 H41B 108.0 . .
C42 C41 H41B 108.0 . .
H41A C41 H41B 107.2 . .
O2 C42 C41 91(2) . .
O2 C42 H42A 113.5 . .
C41 C42 H42A 113.5 . .
O2 C42 H42B 113.5 . .
C41 C42 H42B 113.5 . .
H42A C42 H42B 110.8 . .
C461 O31 C431 113(2) . .
O31 C431 C441 80.6(17) . .
O31 C431 H43A 115.2 . .
C441 C431 H43A 115.2 . .
O31 C431 H43B 115.2 . .
C441 C431 H43B 115.2 . .
H43A C431 H43B 112.2 . .
C431 C441 C451 113.7(19) . .
C431 C441 H44A 108.8 . .
C451 C441 H44A 108.8 . .
C431 C441 H44B 108.8 . .
C451 C441 H44B 108.8 . .
H44A C441 H44B 107.7 . .
C441 C451 C461 102(2) . .
C441 C451 H45A 111.5 . .
C461 C451 H45A 111.5 . .
C441 C451 H45B 111.5 . .
C461 C451 H45B 111.5 . .
H45A C451 H45B 109.3 . .
O31 C461 C451 91.1(17) . .
O31 C461 H46A 113.4 . .
C451 C461 H46A 113.4 . .
O31 C461 H46B 113.4 . .
C451 C461 H46B 113.4 . .
H46A C461 H46B 110.7 . .
C432 O32 C462 104.5(19) . .
O32 C462 C452 99.0(19) . .
O32 C462 H46C 112.0 . .
C452 C462 H46C 112.0 . .
O32 C462 H46D 112.0 . .
C452 C462 H46D 112.0 . .
H46C C462 H46D 109.6 . .
C462 C452 C442 118(2) . .
C462 C452 H45C 107.9 . .
C442 C452 H45C 107.9 . .
C462 C452 H45D 107.9 . .
C442 C452 H45D 107.9 . .
H45C C452 H45D 107.2 . .
C432 C442 C452 92(2) . .
C432 C442 H44C 113.2 . .
C452 C442 H44C 113.2 . .
C432 C442 H44D 113.2 . .
C452 C442 H44D 113.2 . .
H44C C442 H44D 110.6 . .
C442 C432 O32 115(2) . .
C442 C432 H43C 108.5 . .
O32 C432 H43C 108.5 . .
C442 C432 H43D 108.5 . .
O32 C432 H43D 108.5 . .
H43C C432 H43D 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 N11 1.747(7) .
Re1 N12 1.75(2) .
Re1 N2 2.065(7) .
Re1 P2 2.5085(18) .
Re1 P1 2.5138(18) .
Re1 Br3 2.516(10) .
Re1 Br1 2.5804(10) .
Re1 Br2 2.5883(11) .
N11 O11 1.177(9) .
N12 O12 1.17(2) .
P1 C9 1.842(8) .
P1 C3 1.853(7) .
P1 C15 1.875(7) .
P2 C21 1.843(7) .
P2 C33 1.861(7) .
P2 C27 1.861(7) .
N2 C1 1.099(10) .
C1 C2 1.488(13) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.527(9) .
C3 C8 1.545(9) .
C3 H3 1.0000 .
C4 C5 1.539(10) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.532(9) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.493(10) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.510(10) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.541(9) .
C9 C10 1.545(9) .
C9 H9 1.0000 .
C10 C11 1.530(10) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.511(10) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.522(10) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.541(11) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.519(10) .
C15 C16 1.549(9) .
C15 H15 1.0000 .
C16 C17 1.545(10) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.518(12) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.539(10) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.539(9) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C26 1.539(9) .
C21 C22 1.545(9) .
C21 H21 1.0000 .
C22 C23 1.508(11) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.521(10) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.553(10) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.510(11) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.519(10) .
C27 C32 1.539(10) .
C27 H27 1.0000 .
C28 C29 1.554(11) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.504(11) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.514(11) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.521(11) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C38 1.525(9) .
C33 C34 1.535(10) .
C33 H33 1.0000 .
C34 C35 1.503(9) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.497(10) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.515(12) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.524(10) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
O2 C41 1.18(4) 2_675
O2 C40 1.32(3) 2_675
O2 C39 1.474(18) .
O2 C42 1.499(18) .
O2 C39 1.50(3) 2_675
C39 C40 1.529(19) .
C39 C39 2.03(2) 2_675
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.493(18) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.538(19) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
O31 C461 1.430(17) .
O31 C431 1.498(17) .
C431 C441 1.509(17) .
C431 H43A 0.9900 .
C431 H43B 0.9900 .
C441 C451 1.514(18) .
C441 H44A 0.9900 .
C441 H44B 0.9900 .
C451 C461 1.514(17) .
C451 H45A 0.9900 .
C451 H45B 0.9900 .
C461 H46A 0.9900 .
C461 H46B 0.9900 .
O32 C432 1.498(18) .
O32 C462 1.501(17) .
C462 C452 1.537(18) .
C462 H46C 0.9900 .
C462 H46D 0.9900 .
C452 C442 1.582(18) .
C452 H45C 0.9900 .
C452 H45D 0.9900 .
C442 C432 1.478(18) .
C442 H44C 0.9900 .
C442 H44D 0.9900 .
C432 H43C 0.9900 .
C432 H43D 0.9900 .
