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

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

data_chip083
_database_code_depnum_ccdc_archive 'CCDC 1438129'
_audit_update_record             
;
2015-11-20 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H36 B Br F4 Fe O3 P2 Re'
_chemical_formula_weight         855.25

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   15.8054(2)
_cell_length_b                   10.47510(10)
_cell_length_c                   35.7199(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5913.90(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      30.36

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_F_000             3336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    6.091
_shelx_estimated_absorpt_T_min   0.375
_shelx_estimated_absorpt_T_max   0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            179573
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         2.254
_diffrn_reflns_theta_max         34.338
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24769
_reflns_number_gt                21839
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+24.8673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.280(7)
_chemical_absolute_configuration .
_refine_ls_number_reflns         24769
_refine_ls_number_parameters     742
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.46492(2) 0.22247(3) 0.41865(2) 0.01402(5) Uani 1 1 d . . . . .
Re2 Re 0.48842(2) 0.25747(3) 0.07668(2) 0.01402(5) Uani 1 1 d . . . . .
Br1 Br 0.56926(6) 0.06991(10) 0.38441(3) 0.0308(2) Uani 1 1 d . . . . .
Br2 Br 0.37141(6) 0.39775(10) 0.10786(3) 0.0294(2) Uani 1 1 d . . . . .
Fe1 Fe 0.37303(7) 0.04361(9) 0.31297(3) 0.01247(18) Uani 1 1 d . . . . .
P3 P 0.59236(12) 0.43577(17) 0.08410(5) 0.0136(3) Uani 1 1 d . . . . .
P2 P 0.35193(13) 0.05681(17) 0.41136(5) 0.0138(3) Uani 1 1 d . . . . .
P1 P 0.44181(12) 0.33103(17) 0.35551(5) 0.0113(3) Uani 1 1 d . . . . .
Fe2 Fe 0.56694(7) 0.45493(10) 0.18191(3) 0.0143(2) Uani 1 1 d . . . . .
P4 P 0.51082(12) 0.15762(17) 0.14072(5) 0.0112(3) Uani 1 1 d . . . . .
O23 O 0.3565(4) 0.4048(6) 0.46446(17) 0.0252(13) Uani 1 1 d . . . . .
F1 F 0.2767(4) 0.8246(9) 0.1945(3) 0.068(3) Uani 1 1 d . . . . .
F3 F 0.2820(5) 0.6954(6) 0.24424(18) 0.0404(16) Uani 1 1 d . . . . .
F4 F 0.3445(6) 0.6425(10) 0.1891(3) 0.080(3) Uani 1 1 d . . . . .
F2 F 0.3994(4) 0.8003(8) 0.22464(19) 0.0459(17) Uani 1 1 d . . . . .
O48 O 0.6131(4) 0.0857(6) 0.03432(17) 0.0266(13) Uani 1 1 d . . . . .
C41 C 0.7216(6) 0.3712(8) 0.0337(2) 0.0207(15) Uani 1 1 d . . . . .
H41A H 0.7817 0.3515 0.0302 0.031 Uiso 1 1 calc R U . . .
H41B H 0.7068 0.4469 0.0190 0.031 Uiso 1 1 calc R U . . .
H41C H 0.6873 0.2986 0.0254 0.031 Uiso 1 1 calc R U . . .
C40 C 0.7365(5) 0.2863(8) 0.0991(2) 0.0193(15) Uani 1 1 d . . . . .
H40A H 0.7982 0.2803 0.0967 0.029 Uiso 1 1 calc R U . . .
H40B H 0.7106 0.2066 0.0904 0.029 Uiso 1 1 calc R U . . .
H40C H 0.7214 0.3006 0.1254 0.029 Uiso 1 1 calc R U . . .
C46 C 0.6016(5) -0.0170(7) 0.1866(2) 0.0167(14) Uani 1 1 d . . . . .
H46A H 0.6551 -0.0618 0.1911 0.025 Uiso 1 1 calc R U . . .
H46B H 0.5552 -0.0791 0.1857 0.025 Uiso 1 1 calc R U . . .
H46C H 0.5913 0.0438 0.2070 0.025 Uiso 1 1 calc R U . . .
O24 O 0.5163(5) 0.0911(7) 0.49235(19) 0.0329(16) Uani 1 1 d . . . . .
O25 O 0.6191(5) 0.3906(7) 0.4399(2) 0.0362(17) Uani 1 1 d . . . . .
C15 C 0.3319(5) 0.5310(7) 0.3814(2) 0.0201(15) Uani 1 1 d . . . . .
H15A H 0.2842 0.5868 0.3750 0.030 Uiso 1 1 calc R U . . .
H15B H 0.3823 0.5831 0.3862 0.030 Uiso 1 1 calc R U . . .
H15C H 0.3180 0.4814 0.4038 0.030 Uiso 1 1 calc R U . . .
C48 C 0.5676(5) 0.1507(7) 0.0514(2) 0.0155(13) Uani 1 1 d . . . . .
C39 C 0.7043(4) 0.3972(7) 0.0754(2) 0.0162(12) Uani 1 1 d . . . . .
H39A H 0.7381 0.4741 0.0825 0.019 Uiso 1 1 calc R U . . .
C36 C 0.5757(6) 0.5720(8) 0.0514(2) 0.0213(16) Uani 1 1 d . . . . .
H36A H 0.5795 0.5360 0.0255 0.026 Uiso 1 1 calc R U . . .
C24 C 0.4956(6) 0.1375(8) 0.4648(3) 0.0237(17) Uani 1 1 d . . . . .
C23 C 0.3951(6) 0.3354(8) 0.4463(2) 0.0189(15) Uani 1 1 d . . . . .
C25 C 0.5619(6) 0.3321(9) 0.4298(2) 0.0248(17) Uani 1 1 d . . . . .
C6 C 0.3406(5) -0.0221(7) 0.3658(2) 0.0169(14) Uani 1 1 d . . . . .
C7 C 0.4021(7) -0.1036(7) 0.3489(2) 0.0251(19) Uani 1 1 d . . . . .
H7A H 0.4595 -0.1231 0.3592 0.030 Uiso 1 1 calc R U . . .
C1 C 0.4260(5) 0.2270(6) 0.3146(2) 0.0129(12) Uani 1 1 d . . . . .
C14 C 0.3495(5) 0.4396(7) 0.3485(2) 0.0147(13) Uani 1 1 d . . . . .
H14A H 0.2986 0.3833 0.3463 0.018 Uiso 1 1 calc R U . . .
C16 C 0.3538(6) 0.5170(7) 0.3119(2) 0.0205(16) Uani 1 1 d . . . . .
H16A H 0.2982 0.5540 0.3066 0.031 Uiso 1 1 calc R U . . .
H16B H 0.3705 0.4607 0.2913 0.031 Uiso 1 1 calc R U . . .
H16C H 0.3956 0.5856 0.3145 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5329(5) 0.4308(7) 0.3393(2) 0.0182(14) Uani 1 1 d . . . . .
H11A H 0.5195 0.4592 0.3133 0.022 Uiso 1 1 calc R U . . .
C12 C 0.5415(6) 0.5525(9) 0.3632(3) 0.0270(19) Uani 1 1 d . . . . .
H12A H 0.5935 0.5976 0.3563 0.041 Uiso 1 1 calc R U . . .
H12B H 0.5438 0.5291 0.3898 0.041 Uiso 1 1 calc R U . . .
H12C H 0.4927 0.6081 0.3588 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6169(5) 0.3591(9) 0.3374(3) 0.0245(18) Uani 1 1 d . . . . .
H13A H 0.6601 0.4144 0.3263 0.037 Uiso 1 1 calc R U . . .
H13B H 0.6101 0.2824 0.3220 0.037 Uiso 1 1 calc R U . . .
H13C H 0.6343 0.3343 0.3627 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3538(5) 0.2241(7) 0.2904(2) 0.0152(13) Uani 1 1 d . . . . .
H5A H 0.3015 0.2766 0.2937 0.018 Uiso 1 1 calc R U . . .
C4 C 0.3671(6) 0.1344(7) 0.2610(2) 0.0190(15) Uani 1 1 d . . . . .
H4A H 0.3269 0.1143 0.2401 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4487(6) 0.0803(8) 0.2665(2) 0.0206(16) Uani 1 1 d . . . . .
H3A H 0.4762 0.0147 0.2502 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4846(5) 0.1363(7) 0.2991(2) 0.0177(14) Uani 1 1 d . . . . .
H2A H 0.5417 0.1159 0.3095 0.021 Uiso 1 1 calc R U . . .
C8 C 0.3674(7) -0.1530(8) 0.3146(2) 0.029(2) Uani 1 1 d . . . . .
H8A H 0.3966 -0.2126 0.2970 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2859(6) -0.1059(8) 0.3107(2) 0.0250(19) Uani 1 1 d . . . . .
H9A H 0.2469 -0.1243 0.2893 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2673(6) -0.0237(8) 0.3421(2) 0.0237(17) Uani 1 1 d . . . . .
H10A H 0.2133 0.0238 0.3464 0.028 Uiso 1 1 calc R U . . .
C20 C 0.2431(5) 0.1060(7) 0.4225(2) 0.0192(14) Uani 1 1 d . . . . .
H20A H 0.2050 0.0341 0.4150 0.023 Uiso 1 1 calc R U . . .
C21 C 0.2295(6) 0.1292(9) 0.4646(2) 0.0253(18) Uani 1 1 d . . . . .
H21A H 0.1697 0.1481 0.4693 0.038 Uiso 1 1 calc R U . . .
H21B H 0.2642 0.2016 0.4728 0.038 Uiso 1 1 calc R U . . .
H21C H 0.2459 0.0527 0.4787 0.038 Uiso 1 1 calc R U . . .
C22 C 0.2142(5) 0.2243(8) 0.4007(3) 0.0213(15) Uani 1 1 d . . . . .
H22A H 0.2232 0.2106 0.3739 0.032 Uiso 1 1 calc R U . . .
H22B H 0.2469 0.2987 0.4090 0.032 Uiso 1 1 calc R U . . .
H22C H 0.1539 0.2394 0.4055 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3637(7) -0.0862(7) 0.4424(2) 0.0236(17) Uani 1 1 d . . . . .
H17A H 0.3632 -0.0531 0.4687 0.028 Uiso 1 1 calc R U . . .
C18 C 0.4473(7) -0.1583(9) 0.4379(3) 0.032(2) Uani 1 1 d . . . . .
H18A H 0.4512 -0.2253 0.4569 0.048 Uiso 1 1 calc R U . . .
H18B H 0.4947 -0.0988 0.4408 0.048 Uiso 1 1 calc R U . . .
H18C H 0.4497 -0.1971 0.4129 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2885(7) -0.1762(8) 0.4392(2) 0.029(2) Uani 1 1 d . . . . .
H19A H 0.2994 -0.2533 0.4540 0.043 Uiso 1 1 calc R U . . .
H19B H 0.2801 -0.1996 0.4129 0.043 Uiso 1 1 calc R U . . .
H19C H 0.2377 -0.1336 0.4487 0.043 Uiso 1 1 calc R U . . .
C50 C 0.4600(5) 0.3334(9) 0.0288(2) 0.0233(16) Uani 1 1 d . . . . .
O50 O 0.4413(5) 0.3737(7) -0.00004(19) 0.0360(17) Uani 1 1 d . . . . .
C49 C 0.3992(6) 0.1349(10) 0.0647(2) 0.0265(19) Uani 1 1 d . . . . .
O49 O 0.3449(5) 0.0704(8) 0.0549(2) 0.042(2) Uani 1 1 d . . . . .
C26 C 0.5985(6) 0.5207(7) 0.1289(2) 0.0193(15) Uani 1 1 d . . . . .
C35 C 0.4588(5) 0.3546(7) 0.1954(2) 0.0175(14) Uani 1 1 d . . . . .
H35A H 0.4013 0.3690 0.1845 0.021 Uiso 1 1 calc R U . . .
C31 C 0.5216(4) 0.2672(6) 0.18121(19) 0.0098(11) Uani 1 1 d . . . . .
C45 C 0.6064(5) 0.0555(6) 0.14904(19) 0.0128(12) Uani 1 1 d . . . . .
H45A H 0.6560 0.1145 0.1508 0.015 Uiso 1 1 calc R U . . .
C47 C 0.6250(5) -0.0377(7) 0.1168(2) 0.0186(14) Uani 1 1 d . . . . .
H47A H 0.6722 -0.0051 0.1018 0.028 Uiso 1 1 calc R U . . .
H47B H 0.5747 -0.0461 0.1010 0.028 Uiso 1 1 calc R U . . .
H47C H 0.6400 -0.1215 0.1271 0.028 Uiso 1 1 calc R U . . .
C42 C 0.4230(5) 0.0542(7) 0.1573(2) 0.0160(14) Uani 1 1 d . . . . .
H42A H 0.4359 0.0321 0.1839 0.019 Uiso 1 1 calc R U . . .
C44 C 0.3356(5) 0.1162(9) 0.1572(2) 0.0229(17) Uani 1 1 d . . . . .
H44A H 0.2935 0.0547 0.1662 0.034 Uiso 1 1 calc R U . . .
H44B H 0.3213 0.1428 0.1317 0.034 Uiso 1 1 calc R U . . .
H44C H 0.3360 0.1910 0.1737 0.034 Uiso 1 1 calc R U . . .
C43 C 0.4200(6) -0.0735(8) 0.1354(2) 0.0220(16) Uani 1 1 d . . . . .
H43A H 0.3711 -0.1236 0.1438 0.033 Uiso 1 1 calc R U . . .
H43B H 0.4720 -0.1217 0.1401 0.033 Uiso 1 1 calc R U . . .
H43C H 0.4149 -0.0559 0.1086 0.033 Uiso 1 1 calc R U . . .
C32 C 0.5932(5) 0.2778(7) 0.2054(2) 0.0150(13) Uani 1 1 d . . . . .
H32A H 0.6475 0.2298 0.2025 0.018 Uiso 1 1 calc R U . . .
C33 C 0.5751(6) 0.3666(8) 0.2342(2) 0.0196(15) Uani 1 1 d . . . . .
H33A H 0.6139 0.3915 0.2550 0.024 Uiso 1 1 calc R U . . .
C34 C 0.4917(5) 0.4147(7) 0.2279(2) 0.0178(14) Uani 1 1 d . . . . .
H34A H 0.4615 0.4788 0.2438 0.021 Uiso 1 1 calc R U . . .
C27 C 0.6701(6) 0.5358(8) 0.1531(2) 0.0229(17) Uani 1 1 d . . . . .
H27A H 0.7268 0.4955 0.1495 0.027 Uiso 1 1 calc R U . . .
C28 C 0.6463(7) 0.6160(9) 0.1830(3) 0.029(2) Uani 1 1 d . . . . .
H28A H 0.6835 0.6417 0.2044 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5605(8) 0.6516(7) 0.1784(3) 0.031(2) Uani 1 1 d . . . . .
H29A H 0.5276 0.7087 0.1955 0.037 Uiso 1 1 calc R U . . .
C30 C 0.5296(7) 0.5946(8) 0.1450(2) 0.0260(19) Uani 1 1 d . . . . .
H30A H 0.4718 0.6055 0.1342 0.031 Uiso 1 1 calc R U . . .
C38 C 0.4880(7) 0.6337(9) 0.0545(3) 0.032(2) Uani 1 1 d . . . . .
H38A H 0.4750 0.6795 0.0313 0.048 Uiso 1 1 calc R U . . .
H38B H 0.4875 0.6936 0.0756 0.048 Uiso 1 1 calc R U . . .
H38C H 0.4453 0.5672 0.0587 0.048 Uiso 1 1 calc R U . . .
C37 C 0.6447(7) 0.6750(9) 0.0542(3) 0.029(2) Uani 1 1 d . . . . .
H37A H 0.6330 0.7430 0.0361 0.043 Uiso 1 1 calc R U . . .
H37B H 0.7000 0.6368 0.0487 0.043 Uiso 1 1 calc R U . . .
H37C H 0.6452 0.7107 0.0796 0.043 Uiso 1 1 calc R U . . .
B1 B 0.3268(7) 0.7385(11) 0.2136(3) 0.0245(19) Uani 1 1 d . . . . .
B2 B 0.6148(12) 0.743(2) 0.2854(7) 0.018(3) Uani 0.59(4) 1 d D U P A 1
F5 F 0.5379(9) 0.6874(17) 0.2746(6) 0.036(3) Uani 0.59(4) 1 d D U P A 1
F6 F 0.6704(9) 0.652(2) 0.2976(8) 0.062(7) Uani 0.59(4) 1 d D U P A 1
F7 F 0.6512(17) 0.803(3) 0.2542(6) 0.043(5) Uani 0.59(4) 1 d D U P A 1
F8 F 0.5998(13) 0.8309(18) 0.3127(5) 0.062(6) Uani 0.59(4) 1 d D U P A 1
B3 B 0.6225(16) 0.761(3) 0.2807(10) 0.018(3) Uani 0.41(4) 1 d D U P A 2
F9 F 0.5661(18) 0.662(2) 0.2724(7) 0.039(5) Uani 0.41(4) 1 d D U P A 2
F10 F 0.675(2) 0.789(3) 0.2514(7) 0.032(6) Uani 0.41(4) 1 d D U P A 2
F11 F 0.6693(13) 0.720(4) 0.3113(5) 0.056(8) Uani 0.41(4) 1 d D U P A 2
F12 F 0.5791(19) 0.868(2) 0.2908(13) 0.095(11) Uani 0.41(4) 1 d D U P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C23 1.894(8) . ?
Re1 C24 1.935(9) . ?
Re1 C25 1.957(8) . ?
Re1 P2 2.504(2) . ?
Re1 P1 2.5521(19) . ?
Re1 Br1 2.6018(9) . ?
Re2 C48 1.907(8) . ?
Re2 C50 1.940(9) . ?
Re2 C49 1.954(9) . ?
Re2 P3 2.5014(19) . ?
Re2 P4 2.5403(18) . ?
Re2 Br2 2.6114(9) . ?
Fe1 C7 2.059(8) . ?
Fe1 C8 2.062(8) . ?
Fe1 C6 2.071(7) . ?
Fe1 C2 2.074(8) . ?
Fe1 C5 2.079(7) . ?
Fe1 C3 2.083(8) . ?
Fe1 C9 2.087(8) . ?
Fe1 C4 2.089(8) . ?
Fe1 C10 2.091(9) . ?
Fe1 C1 2.097(7) . ?
P3 C26 1.833(8) . ?
P3 C39 1.841(8) . ?
P3 C36 1.863(8) . ?
P2 C6 1.835(8) . ?
P2 C20 1.839(8) . ?
P2 C17 1.873(8) . ?
P1 C1 1.840(7) . ?
P1 C14 1.866(7) . ?
P1 C11 1.871(7) . ?
Fe2 C30 2.056(8) . ?
Fe2 C35 2.064(8) . ?
Fe2 C29 2.067(8) . ?
Fe2 C34 2.072(7) . ?
Fe2 C26 2.077(8) . ?
Fe2 C32 2.078(8) . ?
Fe2 C33 2.087(8) . ?
Fe2 C31 2.093(6) . ?
Fe2 C28 2.103(9) . ?
Fe2 C27 2.106(8) . ?
P4 C31 1.854(7) . ?
P4 C42 1.858(7) . ?
P4 C45 1.875(7) . ?
O23 C23 1.151(10) . ?
F1 B1 1.380(12) . ?
F3 B1 1.381(13) . ?
F4 B1 1.363(12) . ?
F2 B1 1.376(12) . ?
O48 C48 1.162(10) . ?
C41 C39 1.538(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 C39 1.525(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C46 C45 1.545(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O24 C24 1.145(11) . ?
O25 C25 1.150(10) . ?
C15 C14 1.540(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C39 H39A 1.0000 . ?
C36 C38 1.534(13) . ?
C36 C37 1.538(13) . ?
C36 H36A 1.0000 . ?
C6 C7 1.427(12) . ?
C6 C10 1.435(12) . ?
C7 C8 1.439(12) . ?
C7 H7A 1.0000 . ?
C1 C5 1.434(11) . ?
C1 C2 1.439(10) . ?
C14 C16 1.541(11) . ?
C14 H14A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11 C13 1.526(12) . ?
C11 C12 1.540(11) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 C4 1.424(11) . ?
C5 H5A 1.0000 . ?
C4 C3 1.423(12) . ?
C4 H4A 1.0000 . ?
C3 C2 1.422(12) . ?
C3 H3A 1.0000 . ?
C2 H2A 1.0000 . ?
C8 C9 1.387(15) . ?
C8 H8A 1.0000 . ?
C9 C10 1.445(12) . ?
C9 H9A 1.0000 . ?
C10 H10A 1.0000 . ?
C20 C22 1.532(11) . ?
C20 C21 1.542(12) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 C19 1.521(13) . ?
C17 C18 1.531(14) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C50 O50 1.151(10) . ?
C49 O49 1.148(11) . ?
C26 C27 1.432(13) . ?
C26 C30 1.455(12) . ?
C35 C34 1.419(11) . ?
C35 C31 1.442(10) . ?
C35 H35A 1.0000 . ?
C31 C32 1.428(10) . ?
C45 C47 1.538(10) . ?
C45 H45A 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C42 C44 1.526(12) . ?
C42 C43 1.550(11) . ?
C42 H42A 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C32 C33 1.415(11) . ?
C32 H32A 1.0000 . ?
C33 C34 1.430(12) . ?
C33 H33A 1.0000 . ?
C34 H34A 1.0000 . ?
C27 C28 1.412(12) . ?
C27 H27A 1.0000 . ?
C28 C29 1.416(16) . ?
C28 H28A 1.0000 . ?
C29 C30 1.420(14) . ?
C29 H29A 1.0000 . ?
C30 H30A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
B2 F8 1.360(18) . ?
B2 F6 1.37(3) . ?
B2 F5 1.402(18) . ?
B2 F7 1.40(3) . ?
B3 F12 1.36(2) . ?
B3 F10 1.37(3) . ?
B3 F11 1.39(4) . ?
B3 F9 1.40(2) . ?

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
C23 Re1 C24 89.4(3) . . ?
C23 Re1 C25 89.1(4) . . ?
C24 Re1 C25 84.3(4) . . ?
C23 Re1 P2 94.1(3) . . ?
C24 Re1 P2 87.0(3) . . ?
C25 Re1 P2 170.7(3) . . ?
C23 Re1 P1 95.7(2) . . ?
C24 Re1 P1 173.5(3) . . ?
C25 Re1 P1 91.7(3) . . ?
P2 Re1 P1 96.59(6) . . ?
C23 Re1 Br1 175.8(2) . . ?
C24 Re1 Br1 87.6(3) . . ?
C25 Re1 Br1 87.7(3) . . ?
P2 Re1 Br1 88.71(5) . . ?
P1 Re1 Br1 87.08(5) . . ?
C48 Re2 C50 88.5(3) . . ?
C48 Re2 C49 89.1(4) . . ?
C50 Re2 C49 84.8(4) . . ?
C48 Re2 P3 93.3(2) . . ?
C50 Re2 P3 86.5(3) . . ?
C49 Re2 P3 171.0(3) . . ?
C48 Re2 P4 95.4(2) . . ?
C50 Re2 P4 174.6(3) . . ?
C49 Re2 P4 91.5(3) . . ?
P3 Re2 P4 96.92(6) . . ?
C48 Re2 Br2 175.7(2) . . ?
C50 Re2 Br2 88.9(3) . . ?
C49 Re2 Br2 87.2(3) . . ?
P3 Re2 Br2 89.99(5) . . ?
P4 Re2 Br2 86.92(5) . . ?
C7 Fe1 C8 40.9(4) . . ?
C7 Fe1 C6 40.4(3) . . ?
C8 Fe1 C6 68.4(3) . . ?
C7 Fe1 C2 108.1(4) . . ?
C8 Fe1 C2 120.7(4) . . ?
C6 Fe1 C2 125.7(3) . . ?
C7 Fe1 C5 163.0(3) . . ?
C8 Fe1 C5 156.0(3) . . ?
C6 Fe1 C5 128.3(3) . . ?
C2 Fe1 C5 66.8(3) . . ?
C7 Fe1 C3 120.5(4) . . ?
C8 Fe1 C3 103.4(4) . . ?
C6 Fe1 C3 158.3(4) . . ?
C2 Fe1 C3 40.0(3) . . ?
C5 Fe1 C3 66.8(3) . . ?
C7 Fe1 C9 67.0(4) . . ?
C8 Fe1 C9 39.0(4) . . ?
C6 Fe1 C9 67.9(3) . . ?
C2 Fe1 C9 154.6(3) . . ?
C5 Fe1 C9 124.8(4) . . ?
C3 Fe1 C9 119.1(3) . . ?
C7 Fe1 C4 154.9(3) . . ?
C8 Fe1 C4 118.6(3) . . ?
C6 Fe1 C4 161.7(3) . . ?
C2 Fe1 C4 67.2(3) . . ?
C5 Fe1 C4 40.0(3) . . ?
C3 Fe1 C4 39.9(3) . . ?
C9 Fe1 C4 106.1(3) . . ?
C7 Fe1 C10 67.4(4) . . ?
C8 Fe1 C10 67.4(4) . . ?
C6 Fe1 C10 40.3(3) . . ?
C2 Fe1 C10 163.1(3) . . ?
C5 Fe1 C10 112.5(4) . . ?
C3 Fe1 C10 156.6(3) . . ?
C9 Fe1 C10 40.5(3) . . ?
C4 Fe1 C10 124.0(4) . . ?
C7 Fe1 C1 125.4(3) . . ?
C8 Fe1 C1 158.7(4) . . ?
C6 Fe1 C1 112.2(3) . . ?
C2 Fe1 C1 40.3(3) . . ?
C5 Fe1 C1 40.2(3) . . ?
C3 Fe1 C1 67.9(3) . . ?
C9 Fe1 C1 162.2(4) . . ?
C4 Fe1 C1 68.0(3) . . ?
C10 Fe1 C1 127.9(3) . . ?
C26 P3 C39 101.7(4) . . ?
C26 P3 C36 100.5(4) . . ?
C39 P3 C36 101.4(4) . . ?
C26 P3 Re2 119.3(3) . . ?
C39 P3 Re2 116.7(2) . . ?
C36 P3 Re2 114.4(3) . . ?
C6 P2 C20 103.1(4) . . ?
C6 P2 C17 100.1(3) . . ?
C20 P2 C17 100.9(4) . . ?
C6 P2 Re1 118.3(3) . . ?
C20 P2 Re1 116.8(3) . . ?
C17 P2 Re1 114.9(3) . . ?
C1 P1 C14 98.5(3) . . ?
C1 P1 C11 100.9(3) . . ?
C14 P1 C11 102.7(4) . . ?
C1 P1 Re1 117.2(2) . . ?
C14 P1 Re1 120.1(2) . . ?
C11 P1 Re1 114.3(3) . . ?
C30 Fe2 C35 106.0(4) . . ?
C30 Fe2 C29 40.3(4) . . ?
C35 Fe2 C29 118.8(4) . . ?
C30 Fe2 C34 119.2(3) . . ?
C35 Fe2 C34 40.1(3) . . ?
C29 Fe2 C34 102.8(3) . . ?
C30 Fe2 C26 41.2(3) . . ?
C35 Fe2 C26 125.6(3) . . ?
C29 Fe2 C26 68.0(3) . . ?
C34 Fe2 C26 158.3(3) . . ?
C30 Fe2 C32 162.1(3) . . ?
C35 Fe2 C32 67.4(3) . . ?
C29 Fe2 C32 157.6(4) . . ?
C34 Fe2 C32 67.2(3) . . ?
C26 Fe2 C32 128.1(3) . . ?
C30 Fe2 C33 155.1(3) . . ?
C35 Fe2 C33 67.4(3) . . ?
C29 Fe2 C33 119.9(3) . . ?
C34 Fe2 C33 40.2(3) . . ?
C26 Fe2 C33 161.4(4) . . ?
C32 Fe2 C33 39.7(3) . . ?
C30 Fe2 C31 124.3(4) . . ?
C35 Fe2 C31 40.6(3) . . ?
C29 Fe2 C31 156.8(4) . . ?
C34 Fe2 C31 67.8(3) . . ?
C26 Fe2 C31 112.5(3) . . ?
C32 Fe2 C31 40.0(3) . . ?
C33 Fe2 C31 67.4(3) . . ?
C30 Fe2 C28 67.2(4) . . ?
C35 Fe2 C28 153.9(3) . . ?
C29 Fe2 C28 39.7(4) . . ?
C34 Fe2 C28 119.3(3) . . ?
C26 Fe2 C28 66.9(3) . . ?
C32 Fe2 C28 126.1(4) . . ?
C33 Fe2 C28 107.5(4) . . ?
C31 Fe2 C28 163.4(4) . . ?
C30 Fe2 C27 67.8(4) . . ?
C35 Fe2 C27 163.8(3) . . ?
C29 Fe2 C27 66.9(4) . . ?
C34 Fe2 C27 156.1(3) . . ?
C26 Fe2 C27 40.0(3) . . ?
C32 Fe2 C27 113.7(3) . . ?
C33 Fe2 C27 124.6(4) . . ?
C31 Fe2 C27 129.6(3) . . ?
C28 Fe2 C27 39.2(3) . . ?
C31 P4 C42 100.4(3) . . ?
C31 P4 C45 99.0(3) . . ?
C42 P4 C45 102.6(3) . . ?
C31 P4 Re2 117.4(2) . . ?
C42 P4 Re2 115.0(3) . . ?
C45 P4 Re2 119.3(2) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O48 C48 Re2 176.4(7) . . ?
C40 C39 C41 110.0(7) . . ?
C40 C39 P3 113.2(5) . . ?
C41 C39 P3 111.9(6) . . ?
C40 C39 H39A 107.1 . . ?
C41 C39 H39A 107.1 . . ?
P3 C39 H39A 107.1 . . ?
C38 C36 C37 110.0(8) . . ?
C38 C36 P3 113.9(6) . . ?
C37 C36 P3 113.3(6) . . ?
C38 C36 H36A 106.4 . . ?
C37 C36 H36A 106.4 . . ?
P3 C36 H36A 106.4 . . ?
O24 C24 Re1 177.1(8) . . ?
O23 C23 Re1 176.1(7) . . ?
O25 C25 Re1 173.0(8) . . ?
C7 C6 C10 107.2(7) . . ?
C7 C6 P2 125.2(7) . . ?
C10 C6 P2 127.4(6) . . ?
C7 C6 Fe1 69.3(4) . . ?
C10 C6 Fe1 70.6(4) . . ?
P2 C6 Fe1 129.4(4) . . ?
C6 C7 C8 108.3(9) . . ?
C6 C7 Fe1 70.3(4) . . ?
C8 C7 Fe1 69.7(5) . . ?
C6 C7 H7A 125.8 . . ?
C8 C7 H7A 125.8 . . ?
Fe1 C7 H7A 125.8 . . ?
C5 C1 C2 105.4(6) . . ?
C5 C1 P1 126.9(6) . . ?
C2 C1 P1 127.6(6) . . ?
C5 C1 Fe1 69.2(4) . . ?
C2 C1 Fe1 69.0(4) . . ?
P1 C1 Fe1 128.2(4) . . ?
C15 C14 C16 109.1(6) . . ?
C15 C14 P1 114.7(5) . . ?
C16 C14 P1 113.6(5) . . ?
C15 C14 H14A 106.3 . . ?
C16 C14 H14A 106.3 . . ?
P1 C14 H14A 106.3 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C11 C12 110.8(7) . . ?
C13 C11 P1 114.1(6) . . ?
C12 C11 P1 111.0(6) . . ?
C13 C11 H11A 106.8 . . ?
C12 C11 H11A 106.8 . . ?
P1 C11 H11A 106.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C5 C1 110.0(7) . . ?
C4 C5 Fe1 70.4(4) . . ?
C1 C5 Fe1 70.6(4) . . ?
C4 C5 H5A 125.0 . . ?
C1 C5 H5A 125.0 . . ?
Fe1 C5 H5A 125.0 . . ?
C3 C4 C5 107.2(7) . . ?
C3 C4 Fe1 69.8(5) . . ?
C5 C4 Fe1 69.6(4) . . ?
C3 C4 H4A 126.4 . . ?
C5 C4 H4A 126.4 . . ?
Fe1 C4 H4A 126.4 . . ?
C2 C3 C4 108.1(7) . . ?
C2 C3 Fe1 69.6(5) . . ?
C4 C3 Fe1 70.3(5) . . ?
C2 C3 H3A 126.0 . . ?
C4 C3 H3A 126.0 . . ?
Fe1 C3 H3A 126.0 . . ?
C3 C2 C1 109.4(7) . . ?
C3 C2 Fe1 70.3(5) . . ?
C1 C2 Fe1 70.7(4) . . ?
C3 C2 H2A 125.3 . . ?
C1 C2 H2A 125.3 . . ?
Fe1 C2 H2A 125.3 . . ?
C9 C8 C7 108.2(8) . . ?
C9 C8 Fe1 71.4(5) . . ?
C7 C8 Fe1 69.4(4) . . ?
C9 C8 H8A 125.9 . . ?
C7 C8 H8A 125.9 . . ?
Fe1 C8 H8A 125.9 . . ?
C8 C9 C10 108.8(8) . . ?
C8 C9 Fe1 69.5(5) . . ?
C10 C9 Fe1 69.9(4) . . ?
C8 C9 H9A 125.6 . . ?
C10 C9 H9A 125.6 . . ?
Fe1 C9 H9A 125.6 . . ?
C6 C10 C9 107.4(8) . . ?
C6 C10 Fe1 69.1(5) . . ?
C9 C10 Fe1 69.6(5) . . ?
C6 C10 H10A 126.3 . . ?
C9 C10 H10A 126.3 . . ?
Fe1 C10 H10A 126.3 . . ?
C22 C20 C21 109.0(7) . . ?
C22 C20 P2 113.4(5) . . ?
C21 C20 P2 112.7(6) . . ?
C22 C20 H20A 107.1 . . ?
C21 C20 H20A 107.1 . . ?
P2 C20 H20A 107.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C17 C18 111.1(7) . . ?
C19 C17 P2 111.9(6) . . ?
C18 C17 P2 114.7(6) . . ?
C19 C17 H17A 106.1 . . ?
C18 C17 H17A 106.1 . . ?
P2 C17 H17A 106.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O50 C50 Re2 177.1(9) . . ?
O49 C49 Re2 173.4(9) . . ?
C27 C26 C30 107.0(7) . . ?
C27 C26 P3 128.5(6) . . ?
C30 C26 P3 124.4(7) . . ?
C27 C26 Fe2 71.1(4) . . ?
C30 C26 Fe2 68.6(4) . . ?
P3 C26 Fe2 128.5(4) . . ?
C34 C35 C31 108.6(7) . . ?
C34 C35 Fe2 70.3(5) . . ?
C31 C35 Fe2 70.8(4) . . ?
C34 C35 H35A 125.7 . . ?
C31 C35 H35A 125.7 . . ?
Fe2 C35 H35A 125.7 . . ?
C32 C31 C35 106.4(6) . . ?
C32 C31 P4 126.4(5) . . ?
C35 C31 P4 127.2(5) . . ?
C32 C31 Fe2 69.4(4) . . ?
C35 C31 Fe2 68.6(4) . . ?
P4 C31 Fe2 128.5(3) . . ?
C47 C45 C46 110.4(6) . . ?
C47 C45 P4 113.4(5) . . ?
C46 C45 P4 112.3(5) . . ?
C47 C45 H45A 106.8 . . ?
C46 C45 H45A 106.8 . . ?
P4 C45 H45A 106.8 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C42 C43 109.8(7) . . ?
C44 C42 P4 115.3(6) . . ?
C43 C42 P4 111.4(5) . . ?
C44 C42 H42A 106.6 . . ?
C43 C42 H42A 106.6 . . ?
P4 C42 H42A 106.6 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C33 C32 C31 109.3(7) . . ?
C33 C32 Fe2 70.5(5) . . ?
C31 C32 Fe2 70.6(4) . . ?
C33 C32 H32A 125.3 . . ?
C31 C32 H32A 125.3 . . ?
Fe2 C32 H32A 125.3 . . ?
C32 C33 C34 107.7(7) . . ?
C32 C33 Fe2 69.8(4) . . ?
C34 C33 Fe2 69.3(4) . . ?
C32 C33 H33A 126.1 . . ?
C34 C33 H33A 126.1 . . ?
Fe2 C33 H33A 126.1 . . ?
C35 C34 C33 107.9(7) . . ?
C35 C34 Fe2 69.6(4) . . ?
C33 C34 Fe2 70.4(4) . . ?
C35 C34 H34A 126.0 . . ?
C33 C34 H34A 126.0 . . ?
Fe2 C34 H34A 126.0 . . ?
C28 C27 C26 108.3(8) . . ?
C28 C27 Fe2 70.3(5) . . ?
C26 C27 Fe2 68.9(4) . . ?
C28 C27 H27A 125.9 . . ?
C26 C27 H27A 125.9 . . ?
Fe2 C27 H27A 125.9 . . ?
C27 C28 C29 108.8(9) . . ?
C27 C28 Fe2 70.5(5) . . ?
C29 C28 Fe2 68.8(5) . . ?
C27 C28 H28A 125.6 . . ?
C29 C28 H28A 125.6 . . ?
Fe2 C28 H28A 125.6 . . ?
C28 C29 C30 108.5(8) . . ?
C28 C29 Fe2 71.5(5) . . ?
C30 C29 Fe2 69.4(4) . . ?
C28 C29 H29A 125.8 . . ?
C30 C29 H29A 125.8 . . ?
Fe2 C29 H29A 125.8 . . ?
C29 C30 C26 107.4(9) . . ?
C29 C30 Fe2 70.3(5) . . ?
C26 C30 Fe2 70.2(5) . . ?
C29 C30 H30A 126.3 . . ?
C26 C30 H30A 126.3 . . ?
Fe2 C30 H30A 126.3 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F4 B1 F2 111.1(9) . . ?
F4 B1 F1 106.5(9) . . ?
F2 B1 F1 108.2(9) . . ?
F4 B1 F3 111.9(10) . . ?
F2 B1 F3 110.7(8) . . ?
F1 B1 F3 108.1(8) . . ?
F8 B2 F6 111(2) . . ?
F8 B2 F5 109.1(15) . . ?
F6 B2 F5 110.6(16) . . ?
F8 B2 F7 109.7(18) . . ?
F6 B2 F7 107.6(16) . . ?
F5 B2 F7 109(2) . . ?
F12 B3 F10 110(3) . . ?
F12 B3 F11 108(2) . . ?
F10 B3 F11 110(2) . . ?
F12 B3 F9 110(2) . . ?
F10 B3 F9 113(2) . . ?
F11 B3 F9 106(3) . . ?

_refine_diff_density_max         3.096
_refine_diff_density_min         -2.654
_refine_diff_density_rms         0.191

_shelxl_version_number           2014-3


# start Validation Reply Form
_vrf_PLAT971_chip083             
;
PROBLEM: Check Calcd Residual Density 1.42A From C48 3.14 eA-3
RESPONSE: There are large residuals throughout the structure 
that are likely due to effects of the heavy Re atom.
;
_vrf_PLAT972_chip083             
;
PROBLEM: Check Calcd Residual Density 0.75A From Re2 -2.74 eA-3
RESPONSE: There are large residuals throughout the structure 
that are likely due to effects of the heavy Re atom.
;
_vrf_PLAT973_chip083             
;
PROBLEM: Check Calcd Positive Residual Density on Re2 1.67 eA-3
RESPONSE: There are large residuals throughout the structure 
that are likely due to effects of the heavy Re atom.
;
_vrf_PLAT987_chip083             
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: The struture was refined as a racemic twin with a twin
ratio of 72:28.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_chip084
_database_code_depnum_ccdc_archive 'CCDC 1438130'
_audit_update_record             
;
2015-11-20 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H36 Br Fe O3 P2 Re'
_chemical_formula_weight         768.44

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'
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'
Fe Fe 0.3463 0.8444 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   19.2513(3)
_cell_length_b                   9.5130(2)
_cell_length_c                   29.6151(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.5940(10)
_cell_angle_gamma                90
_cell_volume                     5347.78(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9373
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      35.14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_F_000             3008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    6.704
_shelx_estimated_absorpt_T_min   0.238
_shelx_estimated_absorpt_T_max   0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5633
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            123464
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.395
_diffrn_reflns_theta_max         34.969
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11759
_reflns_number_gt                10446
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+33.1020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11759
_refine_ls_number_parameters     353
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.23160(2) 0.85710(2) 0.14756(2) 0.01383(2) Uani 1 1 d . . . . .
Br1 Br 0.24318(2) 0.90274(3) 0.06184(2) 0.03076(6) Uani 1 1 d . . . . .
Fe1 Fe 0.20895(2) 0.44843(4) 0.06586(2) 0.01452(6) Uani 1 1 d . . . . .
P1 P 0.12607(3) 0.70485(6) 0.12110(2) 0.01372(10) Uani 1 1 d . . . . .
C1 C 0.12759(12) 0.5704(2) 0.07800(8) 0.0150(4) Uani 1 1 d . . . . .
O1 O 0.22767(13) 0.8107(3) 0.24706(8) 0.0395(6) Uani 1 1 d . . . . .
O2 O 0.34214(13) 1.0839(2) 0.18216(9) 0.0354(5) Uani 1 1 d . . . . .
C2 C 0.14171(12) 0.5922(3) 0.03226(8) 0.0166(4) Uani 1 1 d . . . . .
H2 H 0.1545 0.6789 0.0200 0.020 Uiso 1 1 calc R U . . .
C3 C 0.13331(13) 0.4621(3) 0.00867(9) 0.0201(4) Uani 1 1 d . . . . .
H3 H 0.1395 0.4468 -0.0221 0.024 Uiso 1 1 calc R U . . .
O3 O 0.13166(14) 1.1102(3) 0.14736(12) 0.0463(7) Uani 1 1 d . . . . .
C4 C 0.11403(13) 0.3584(3) 0.03880(9) 0.0220(5) Uani 1 1 d . . . . .
H4 H 0.1053 0.2619 0.0317 0.026 Uiso 1 1 calc R U . . .
C5 C 0.11015(13) 0.4245(3) 0.08155(9) 0.0193(4) Uani 1 1 d . . . . .
H5 H 0.0981 0.3797 0.1078 0.023 Uiso 1 1 calc R U . . .
C6 C 0.30066(12) 0.5191(2) 0.10494(8) 0.0137(4) Uani 1 1 d . . . . .
C7 C 0.28358(15) 0.3797(3) 0.11825(10) 0.0247(5) Uani 1 1 d . . . . .
H7 H 0.2755 0.3526 0.1478 0.030 Uiso 1 1 calc R U . . .
C8 C 0.28087(19) 0.2896(3) 0.07989(14) 0.0431(10) Uani 1 1 d . . . . .
H8 H 0.2713 0.1916 0.0794 0.052 Uiso 1 1 calc R U . . .
C9 C 0.29486(16) 0.3706(5) 0.04256(12) 0.0434(10) Uani 1 1 d . . . . .
H9 H 0.2962 0.3365 0.0126 0.052 Uiso 1 1 calc R U . . .
C10 C 0.30663(13) 0.5109(4) 0.05733(9) 0.0268(6) Uani 1 1 d . . . . .
H10 H 0.3168 0.5873 0.0388 0.032 Uiso 1 1 calc R U . . .
P2 P 0.32319(3) 0.67018(7) 0.14167(3) 0.01901(12) Uani 1 1 d D . . . .
C11 C 0.3919(2) 0.7415(4) 0.10673(17) 0.0182(8) Uani 0.612(5) 1 d D U P A 1
H11 H 0.3672 0.7474 0.0743 0.022 Uiso 0.612(5) 1 calc R U P A 1
C12 C 0.4202(2) 0.8891(5) 0.11940(18) 0.0255(9) Uani 0.612(5) 1 d D U P A 1
H12A H 0.3806 0.9540 0.1195 0.038 Uiso 0.612(5) 1 calc R U P A 1
H12B H 0.4492 0.8871 0.1499 0.038 Uiso 0.612(5) 1 calc R U P A 1
H12C H 0.4488 0.9207 0.0969 0.038 Uiso 0.612(5) 1 calc R U P A 1
C13 C 0.4536(5) 0.6399(15) 0.1066(5) 0.029(3) Uani 0.612(5) 1 d D U P A 1
H13A H 0.4354 0.5455 0.0985 0.044 Uiso 0.612(5) 1 calc R U P A 1
H13B H 0.4823 0.6715 0.0841 0.044 Uiso 0.612(5) 1 calc R U P A 1
H13C H 0.4826 0.6379 0.1371 0.044 Uiso 0.612(5) 1 calc R U P A 1
C11B C 0.4065(3) 0.7470(7) 0.1327(3) 0.0215(13) Uani 0.388(5) 1 d D U P A 2
H11B H 0.3922 0.8293 0.1122 0.026 Uiso 0.388(5) 1 calc R U P A 2
C12B C 0.4507(4) 0.8123(9) 0.1755(3) 0.0326(18) Uani 0.388(5) 1 d D U P A 2
H12D H 0.4202 0.8679 0.1920 0.049 Uiso 0.388(5) 1 calc R U P A 2
H12E H 0.4733 0.7375 0.1955 0.049 Uiso 0.388(5) 1 calc R U P A 2
H12F H 0.4870 0.8733 0.1663 0.049 Uiso 0.388(5) 1 calc R U P A 2
C13B C 0.4532(10) 0.660(2) 0.1064(8) 0.028(3) Uani 0.388(5) 1 d D U P A 2
H13D H 0.4243 0.6188 0.0792 0.043 Uiso 0.388(5) 1 calc R U P A 2
H13E H 0.4894 0.7203 0.0970 0.043 Uiso 0.388(5) 1 calc R U P A 2
H13F H 0.4758 0.5844 0.1261 0.043 Uiso 0.388(5) 1 calc R U P A 2
C14 C 0.3652(2) 0.6003(6) 0.19503(16) 0.0180(8) Uani 0.612(5) 1 d D U P A 1
H14 H 0.3258 0.5658 0.2103 0.022 Uiso 0.612(5) 1 calc R U P A 1
C15 C 0.4158(9) 0.4747(17) 0.1964(6) 0.026(3) Uani 0.612(5) 1 d D U P A 1
H15A H 0.3934 0.4000 0.1764 0.040 Uiso 0.612(5) 1 calc R U P A 1
H15B H 0.4592 0.5048 0.1860 0.040 Uiso 0.612(5) 1 calc R U P A 1
H15C H 0.4272 0.4393 0.2279 0.040 Uiso 0.612(5) 1 calc R U P A 1
C16 C 0.4006(3) 0.7161(5) 0.22640(16) 0.0275(10) Uani 0.612(5) 1 d D U P A 1
H16A H 0.3685 0.7965 0.2256 0.041 Uiso 0.612(5) 1 calc R U P A 1
H16B H 0.4120 0.6804 0.2578 0.041 Uiso 0.612(5) 1 calc R U P A 1
H16C H 0.4439 0.7459 0.2159 0.041 Uiso 0.612(5) 1 calc R U P A 1
C14B C 0.3506(4) 0.5533(9) 0.1980(2) 0.0150(12) Uani 0.388(5) 1 d D U P A 2
H14B H 0.3096 0.4897 0.1991 0.018 Uiso 0.388(5) 1 calc R U P A 2
C15B C 0.4121(12) 0.456(2) 0.1934(8) 0.019(3) Uani 0.388(5) 1 d D U P A 2
H15D H 0.4030 0.4088 0.1636 0.029 Uiso 0.388(5) 1 calc R U P A 2
H15E H 0.4556 0.5107 0.1960 0.029 Uiso 0.388(5) 1 calc R U P A 2
H15F H 0.4170 0.3850 0.2178 0.029 Uiso 0.388(5) 1 calc R U P A 2
C16B C 0.3637(4) 0.6282(8) 0.2447(2) 0.0245(14) Uani 0.388(5) 1 d D U P A 2
H16D H 0.3240 0.6904 0.2472 0.037 Uiso 0.388(5) 1 calc R U P A 2
H16E H 0.3685 0.5581 0.2693 0.037 Uiso 0.388(5) 1 calc R U P A 2
H16F H 0.4071 0.6838 0.2474 0.037 Uiso 0.388(5) 1 calc R U P A 2
C17 C 0.04589(13) 0.8073(3) 0.09625(10) 0.0217(5) Uani 1 1 d . . . . .
H17 H 0.0376 0.8774 0.1199 0.026 Uiso 1 1 calc R U . . .
C18 C -0.02038(15) 0.7168(4) 0.08595(12) 0.0316(6) Uani 1 1 d . . . . .
H18A H -0.0262 0.6636 0.1134 0.047 Uiso 1 1 calc R U . . .
H18B H -0.0615 0.7773 0.0768 0.047 Uiso 1 1 calc R U . . .
H18C H -0.0159 0.6514 0.0610 0.047 Uiso 1 1 calc R U . . .
C19 C 0.05532(17) 0.8908(4) 0.05343(11) 0.0318(6) Uani 1 1 d . . . . .
H19A H 0.0979 0.9488 0.0602 0.048 Uiso 1 1 calc R U . . .
H19B H 0.0599 0.8256 0.0285 0.048 Uiso 1 1 calc R U . . .
H19C H 0.0143 0.9515 0.0443 0.048 Uiso 1 1 calc R U . . .
C20 C 0.09418(13) 0.6043(3) 0.16709(8) 0.0177(4) Uani 1 1 d . . . . .
H20 H 0.0554 0.5418 0.1519 0.021 Uiso 1 1 calc R U . . .
C21 C 0.06247(15) 0.6994(3) 0.20016(10) 0.0261(5) Uani 1 1 d . . . . .
H21A H 0.0262 0.7595 0.1828 0.039 Uiso 1 1 calc R U . . .
H21B H 0.0414 0.6412 0.2216 0.039 Uiso 1 1 calc R U . . .
H21C H 0.0996 0.7582 0.2173 0.039 Uiso 1 1 calc R U . . .
C22 C 0.15115(15) 0.5088(3) 0.19307(9) 0.0220(5) Uani 1 1 d . . . . .
H22A H 0.1706 0.4491 0.1713 0.033 Uiso 1 1 calc R U . . .
H22B H 0.1888 0.5665 0.2101 0.033 Uiso 1 1 calc R U . . .
H22C H 0.1305 0.4496 0.2145 0.033 Uiso 1 1 calc R U . . .
C23 C 0.22769(14) 0.8251(3) 0.21026(10) 0.0247(5) Uani 1 1 d . . . . .
C24 C 0.30435(14) 0.9955(3) 0.16812(9) 0.0209(4) Uani 1 1 d . . . . .
C25 C 0.16700(15) 1.0133(3) 0.14684(11) 0.0271(6) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C23 1.895(3) . ?
Re1 C25 1.936(3) . ?
Re1 C24 1.945(3) . ?
Re1 P1 2.5117(6) . ?
Re1 P2 2.5306(6) . ?
Re1 Br1 2.6213(3) . ?
Fe1 C2 2.026(2) . ?
Fe1 C10 2.028(3) . ?
Fe1 C1 2.029(2) . ?
Fe1 C9 2.035(3) . ?
Fe1 C7 2.038(3) . ?
Fe1 C5 2.044(2) . ?
Fe1 C8 2.045(3) . ?
Fe1 C3 2.046(2) . ?
Fe1 C4 2.056(3) . ?
Fe1 C6 2.056(2) . ?
P1 C1 1.811(2) . ?
P1 C20 1.851(2) . ?
P1 C17 1.870(2) . ?
C1 C5 1.436(3) . ?
C1 C2 1.440(3) . ?
O1 C23 1.099(4) . ?
O2 C24 1.144(3) . ?
C2 C3 1.417(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(4) . ?
C3 H3 0.9500 . ?
O3 C25 1.147(3) . ?
C4 C5 1.426(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.436(3) . ?
C6 C7 1.437(3) . ?
C6 P2 1.811(2) . ?
C7 C8 1.417(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
P2 C14 1.780(5) . ?
P2 C11B 1.822(6) . ?
P2 C11 1.932(4) . ?
P2 C14B 2.001(7) . ?
C11 C12 1.530(6) . ?
C11 C13 1.532(9) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11B C13B 1.528(12) . ?
C11B C12B 1.537(9) . ?
C11B H11B 1.0000 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14 C16 1.527(6) . ?
C14 C15 1.539(9) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14B C15B 1.528(11) . ?
C14B C16B 1.539(8) . ?
C14B H14B 1.0000 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17 C18 1.527(4) . ?
C17 C19 1.533(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.529(4) . ?
C20 C21 1.533(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
C23 Re1 C25 90.21(14) . . ?
C23 Re1 C24 86.90(11) . . ?
C25 Re1 C24 84.93(12) . . ?
C23 Re1 P1 92.93(8) . . ?
C25 Re1 P1 87.39(9) . . ?
C24 Re1 P1 172.32(8) . . ?
C23 Re1 P2 95.55(9) . . ?
C25 Re1 P2 172.97(10) . . ?
C24 Re1 P2 91.35(8) . . ?
P1 Re1 P2 96.311(19) . . ?
C23 Re1 Br1 177.41(8) . . ?
C25 Re1 Br1 91.16(10) . . ?
C24 Re1 Br1 91.03(8) . . ?
P1 Re1 Br1 89.329(16) . . ?
P2 Re1 Br1 82.93(2) . . ?
C2 Fe1 C10 105.71(12) . . ?
C2 Fe1 C1 41.61(10) . . ?
C10 Fe1 C1 127.87(12) . . ?
C2 Fe1 C9 124.60(15) . . ?
C10 Fe1 C9 40.66(15) . . ?
C1 Fe1 C9 164.44(16) . . ?
C2 Fe1 C7 154.37(10) . . ?
C10 Fe1 C7 68.79(12) . . ?
C1 Fe1 C7 121.03(11) . . ?
C9 Fe1 C7 68.40(14) . . ?
C2 Fe1 C5 69.17(10) . . ?
C10 Fe1 C5 168.00(12) . . ?
C1 Fe1 C5 41.28(10) . . ?
C9 Fe1 C5 151.17(14) . . ?
C7 Fe1 C5 110.84(12) . . ?
C2 Fe1 C8 162.54(14) . . ?
C10 Fe1 C8 68.37(16) . . ?
C1 Fe1 C8 154.58(15) . . ?
C9 Fe1 C8 40.43(18) . . ?
C7 Fe1 C8 40.62(13) . . ?
C5 Fe1 C8 119.71(15) . . ?
C2 Fe1 C3 40.73(10) . . ?
C10 Fe1 C3 115.16(11) . . ?
C1 Fe1 C3 69.29(10) . . ?
C9 Fe1 C3 104.42(12) . . ?
C7 Fe1 C3 164.75(11) . . ?
C5 Fe1 C3 68.56(11) . . ?
C8 Fe1 C3 125.43(12) . . ?
C2 Fe1 C4 68.66(11) . . ?
C10 Fe1 C4 148.88(11) . . ?
C1 Fe1 C4 69.20(10) . . ?
C9 Fe1 C4 115.86(12) . . ?
C7 Fe1 C4 129.12(11) . . ?
C5 Fe1 C4 40.71(10) . . ?
C8 Fe1 C4 107.41(12) . . ?
C3 Fe1 C4 40.53(11) . . ?
C2 Fe1 C6 118.30(9) . . ?
C10 Fe1 C6 41.16(10) . . ?
C1 Fe1 C6 109.22(9) . . ?
C9 Fe1 C6 68.88(11) . . ?
C7 Fe1 C6 41.09(9) . . ?
C5 Fe1 C6 130.74(10) . . ?
C8 Fe1 C6 68.80(11) . . ?
C3 Fe1 C6 150.61(10) . . ?
C4 Fe1 C6 168.43(10) . . ?
C1 P1 C20 101.53(11) . . ?
C1 P1 C17 101.55(12) . . ?
C20 P1 C17 101.88(12) . . ?
C1 P1 Re1 121.34(8) . . ?
C20 P1 Re1 114.75(8) . . ?
C17 P1 Re1 113.20(9) . . ?
C5 C1 C2 106.9(2) . . ?
C5 C1 P1 126.86(19) . . ?
C2 C1 P1 126.08(18) . . ?
C5 C1 Fe1 69.95(14) . . ?
C2 C1 Fe1 69.11(13) . . ?
P1 C1 Fe1 129.23(12) . . ?
C3 C2 C1 108.3(2) . . ?
C3 C2 Fe1 70.37(14) . . ?
C1 C2 Fe1 69.29(13) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 126.1 . . ?
C2 C3 C4 108.5(2) . . ?
C2 C3 Fe1 68.91(13) . . ?
C4 C3 Fe1 70.13(15) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 126.8 . . ?
C3 C4 C5 108.0(2) . . ?
C3 C4 Fe1 69.34(14) . . ?
C5 C4 Fe1 69.21(14) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 127.0 . . ?
C4 C5 C1 108.3(2) . . ?
C4 C5 Fe1 70.07(14) . . ?
C1 C5 Fe1 68.77(13) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 126.9 . . ?
C10 C6 C7 106.2(2) . . ?
C10 C6 P2 125.6(2) . . ?
C7 C6 P2 127.62(19) . . ?
C10 C6 Fe1 68.36(14) . . ?
C7 C6 Fe1 68.79(14) . . ?
P2 C6 Fe1 134.02(12) . . ?
C8 C7 C6 108.5(3) . . ?
C8 C7 Fe1 69.92(16) . . ?
C6 C7 Fe1 70.12(13) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe1 C7 H7 125.8 . . ?
C9 C8 C7 108.2(3) . . ?
C9 C8 Fe1 69.41(18) . . ?
C7 C8 Fe1 69.46(16) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.8 . . ?
C8 C9 C10 108.4(3) . . ?
C8 C9 Fe1 70.16(19) . . ?
C10 C9 Fe1 69.41(16) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 108.7(3) . . ?
C9 C10 Fe1 69.94(18) . . ?
C6 C10 Fe1 70.48(14) . . ?
C9 C10 H10 125.6 . . ?
C6 C10 H10 125.6 . . ?
Fe1 C10 H10 125.5 . . ?
C14 P2 C6 105.36(19) . . ?
C6 P2 C11B 111.0(2) . . ?
C14 P2 C11 110.9(2) . . ?
C6 P2 C11 94.23(15) . . ?
C6 P2 C14B 93.6(2) . . ?
C11B P2 C14B 103.2(3) . . ?
C14 P2 Re1 114.81(17) . . ?
C6 P2 Re1 119.95(7) . . ?
C11B P2 Re1 111.6(2) . . ?
C11 P2 Re1 109.69(12) . . ?
C14B P2 Re1 115.0(2) . . ?
C12 C11 C13 109.5(6) . . ?
C12 C11 P2 116.0(3) . . ?
C13 C11 P2 112.3(6) . . ?
C12 C11 H11 106.1 . . ?
C13 C11 H11 106.1 . . ?
P2 C11 H11 106.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C13B C11B C12B 110.3(10) . . ?
C13B C11B P2 117.6(10) . . ?
C12B C11B P2 114.9(5) . . ?
C13B C11B H11B 104.0 . . ?
C12B C11B H11B 104.0 . . ?
P2 C11B H11B 104.0 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C16 C14 C15 109.1(8) . . ?
C16 C14 P2 111.2(4) . . ?
C15 C14 P2 120.4(7) . . ?
C16 C14 H14 104.9 . . ?
C15 C14 H14 104.9 . . ?
P2 C14 H14 104.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15B C14B C16B 110.3(10) . . ?
C15B C14B P2 111.4(10) . . ?
C16B C14B P2 118.2(5) . . ?
C15B C14B H14B 105.3 . . ?
C16B C14B H14B 105.3 . . ?
P2 C14B H14B 105.3 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18 C17 C19 109.7(2) . . ?
C18 C17 P1 113.1(2) . . ?
C19 C17 P1 113.08(19) . . ?
C18 C17 H17 106.9 . . ?
C19 C17 H17 106.9 . . ?
P1 C17 H17 106.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 111.0(2) . . ?
C22 C20 P1 112.29(17) . . ?
C21 C20 P1 112.42(19) . . ?
C22 C20 H20 106.9 . . ?
C21 C20 H20 106.9 . . ?
P1 C20 H20 106.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 Re1 177.0(3) . . ?
O2 C24 Re1 173.1(3) . . ?
O3 C25 Re1 176.4(3) . . ?

_refine_diff_density_max         1.883
_refine_diff_density_min         -3.135
_refine_diff_density_rms         0.138

_shelxl_version_number           2014-3


# start Validation Reply Form
_vrf_PLAT972_chip084             
;
PROBLEM: Check Calcd Residual Density 0.54A From Br1 -3.25 eA-3
RESPONSE: There are large residuals throughout the structure 
that are likely due to effects of the heavy Re atom.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_chip091
_database_code_depnum_ccdc_archive 'CCDC 1438131'
_audit_update_record             
;
2015-11-20 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H36 Br Co F6 O3 P3 Re'
_chemical_formula_weight         916.49

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

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

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

_cell_length_a                   10.5609(2)
_cell_length_b                   15.9498(3)
_cell_length_c                   36.5874(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6162.94(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30.85

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_F_000             3568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.979
_shelx_estimated_absorpt_T_min   0.267
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4373
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106516
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.227
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9823
_reflns_number_gt                8233
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0120P)²+42.0189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9823
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_restrained_S_all      1.209
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 1.02880(2) 0.98482(2) 0.32746(2) 0.01865(5) Uani 1 1 d . . . . .
Br1 Br 1.18847(5) 0.88468(3) 0.36075(2) 0.02903(12) Uani 1 1 d . . . . .
Co1 Co 1.19647(6) 1.08577(4) 0.43121(2) 0.01473(11) Uani 1 1 d . . . . .
P1 P 1.18364(11) 1.10177(8) 0.33507(3) 0.0171(2) Uani 1 1 d . . . . .
F1 F 0.3391(3) 0.8272(2) 0.45928(10) 0.0409(9) Uani 1 1 d . . . . .
C1 C 1.2555(4) 1.1187(3) 0.37984(11) 0.0175(8) Uani 1 1 d . . . . .
P2 P 0.92117(11) 1.00573(7) 0.38909(3) 0.0168(2) Uani 1 1 d . . . . .
F2 F 0.5307(4) 0.78665(19) 0.43676(9) 0.0344(7) Uani 1 1 d . . . . .
C2 C 1.3429(4) 1.0626(3) 0.39735(13) 0.0202(9) Uani 1 1 d . . . . .
H2A H 1.3686 1.0062 0.3880 0.024 Uiso 1 1 calc R U . . .
P3 P 0.48595(11) 0.84700(8) 0.46811(3) 0.0168(2) Uani 1 1 d . . . . .
F3 F 0.6269(3) 0.8734(2) 0.47732(9) 0.0336(7) Uani 1 1 d . . . . .
C3 C 1.3878(4) 1.1011(3) 0.42994(13) 0.0217(9) Uani 1 1 d . . . . .
H3A H 1.4497 1.0761 0.4475 0.026 Uiso 1 1 calc R U . . .
F4 F 0.4892(3) 0.7754(2) 0.49752(9) 0.0347(8) Uani 1 1 d . . . . .
C4 C 1.3270(4) 1.1807(3) 0.43361(13) 0.0219(9) Uani 1 1 d . . . . .
H4A H 1.3385 1.2211 0.4542 0.026 Uiso 1 1 calc R U . . .
F5 F 0.4366(3) 0.9131(2) 0.49928(8) 0.0319(7) Uani 1 1 d . . . . .
C5 C 1.2460(5) 1.1917(3) 0.40272(12) 0.0188(9) Uani 1 1 d . . . . .
H5A H 1.1901 1.2412 0.3982 0.023 Uiso 1 1 calc R U . . .
F6 F 0.4778(4) 0.9240(2) 0.43885(9) 0.0349(7) Uani 1 1 d . . . . .
C6 C 1.0244(4) 1.0268(3) 0.42882(11) 0.0147(8) Uani 1 1 d . . . . .
C7 C 1.0198(4) 1.0987(3) 0.45238(12) 0.0167(8) Uani 1 1 d . . . . .
H7A H 0.9635 1.1484 0.4490 0.020 Uiso 1 1 calc R U . . .
C8 C 1.1103(4) 1.0887(3) 0.48070(12) 0.0199(9) Uani 1 1 d . . . . .
H8A H 1.1278 1.1296 0.5008 0.024 Uiso 1 1 calc R U . . .
C9 C 1.1726(4) 1.0104(3) 0.47530(12) 0.0212(9) Uani 1 1 d . . . . .
H9A H 1.2419 0.9871 0.4909 0.025 Uiso 1 1 calc R U . . .
C10 C 1.1210(4) 0.9717(3) 0.44368(12) 0.0185(9) Uani 1 1 d . . . . .
H10A H 1.1479 0.9166 0.4332 0.022 Uiso 1 1 calc R U . . .
C11 C 1.1293(5) 1.2087(3) 0.32296(12) 0.0210(9) Uani 1 1 d . . . . .
H11A H 1.1973 1.2485 0.3308 0.025 Uiso 1 1 calc R U . . .
C12 C 1.1127(6) 1.2198(4) 0.28146(14) 0.0307(12) Uani 1 1 d . . . . .
H12A H 1.0509 1.1789 0.2724 0.046 Uiso 1 1 calc R U . . .
H12B H 1.1942 1.2108 0.2693 0.046 Uiso 1 1 calc R U . . .
H12C H 1.0825 1.2766 0.2763 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0085(5) 1.2349(3) 0.34275(14) 0.0247(10) Uani 1 1 d . . . . .
H13A H 0.9939 1.2950 0.3390 0.037 Uiso 1 1 calc R U . . .
H13B H 1.0174 1.2234 0.3689 0.037 Uiso 1 1 calc R U . . .
H13C H 0.9366 1.2031 0.3330 0.037 Uiso 1 1 calc R U . . .
C14 C 1.3283(5) 1.0932(4) 0.30615(13) 0.0277(11) Uani 1 1 d . . . . .
H14A H 1.2980 1.0947 0.2803 0.033 Uiso 1 1 calc R U . . .
C15 C 1.4032(5) 1.0115(4) 0.31010(15) 0.0330(12) Uani 1 1 d . . . . .
H15A H 1.4643 1.0069 0.2900 0.050 Uiso 1 1 calc R U . . .
H15B H 1.3449 0.9638 0.3093 0.050 Uiso 1 1 calc R U . . .
H15C H 1.4484 1.0116 0.3335 0.050 Uiso 1 1 calc R U . . .
C16 C 1.4175(5) 1.1688(4) 0.31047(15) 0.0321(12) Uani 1 1 d . . . . .
H16A H 1.4920 1.1610 0.2949 0.048 Uiso 1 1 calc R U . . .
H16B H 1.4442 1.1734 0.3360 0.048 Uiso 1 1 calc R U . . .
H16C H 1.3730 1.2201 0.3032 0.048 Uiso 1 1 calc R U . . .
C21 C 0.8066(4) 1.0938(3) 0.39573(13) 0.0206(9) Uani 1 1 d . . . . .
H21A H 0.8590 1.1457 0.3979 0.025 Uiso 1 1 calc R U . . .
C22 C 0.7310(4) 1.0877(3) 0.43138(13) 0.0225(9) Uani 1 1 d . . . . .
H22A H 0.6941 1.1425 0.4371 0.034 Uiso 1 1 calc R U . . .
H22B H 0.7873 1.0703 0.4513 0.034 Uiso 1 1 calc R U . . .
H22C H 0.6631 1.0463 0.4285 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7159(5) 1.1092(4) 0.36368(15) 0.0272(11) Uani 1 1 d . . . . .
H23A H 0.6557 1.1534 0.3702 0.041 Uiso 1 1 calc R U . . .
H23B H 0.6697 1.0574 0.3582 0.041 Uiso 1 1 calc R U . . .
H23C H 0.7645 1.1265 0.3421 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8297(5) 0.9138(3) 0.40624(15) 0.0267(11) Uani 1 1 d . . . . .
H24A H 0.7990 0.9286 0.4313 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7115(5) 0.8990(4) 0.38246(17) 0.0354(13) Uani 1 1 d . . . . .
H25A H 0.6709 0.8463 0.3897 0.053 Uiso 1 1 calc R U . . .
H25B H 0.7365 0.8957 0.3567 0.053 Uiso 1 1 calc R U . . .
H25C H 0.6520 0.9455 0.3858 0.053 Uiso 1 1 calc R U . . .
C26 C 0.9066(6) 0.8331(3) 0.40982(17) 0.0362(13) Uani 1 1 d . . . . .
H26A H 0.8530 0.7888 0.4201 0.054 Uiso 1 1 calc R U . . .
H26B H 0.9790 0.8429 0.4260 0.054 Uiso 1 1 calc R U . . .
H26C H 0.9371 0.8160 0.3857 0.054 Uiso 1 1 calc R U . . .
O31 O 0.8432(4) 1.0887(3) 0.28224(10) 0.0322(9) Uani 1 1 d . . . . .
C31 C 0.9123(5) 1.0513(3) 0.30039(14) 0.0245(10) Uani 1 1 d . . . . .
O32 O 0.8721(4) 0.8275(3) 0.30722(13) 0.0423(11) Uani 1 1 d . . . . .
C32 C 0.9259(5) 0.8855(3) 0.31668(15) 0.0279(11) Uani 1 1 d . . . . .
C33 C 1.1137(5) 0.9591(3) 0.28174(15) 0.0279(11) Uani 1 1 d . . . . .
O33 O 1.1580(4) 0.9407(3) 0.25440(11) 0.0388(10) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C31 1.902(5) . ?
Re1 C33 1.942(6) . ?
Re1 C32 1.961(5) . ?
Re1 P1 2.4963(12) . ?
Re1 P2 2.5471(12) . ?
Re1 Br1 2.6225(5) . ?
Co1 C2 2.016(5) . ?
Co1 C8 2.027(4) . ?
Co1 C9 2.027(5) . ?
Co1 C7 2.030(4) . ?
Co1 C3 2.036(5) . ?
Co1 C10 2.038(4) . ?
Co1 C6 2.048(4) . ?
Co1 C1 2.049(4) . ?
Co1 C4 2.049(5) . ?
Co1 C5 2.054(5) . ?
P1 C1 1.825(4) . ?
P1 C11 1.854(5) . ?
P1 C14 1.863(5) . ?
F1 P3 1.615(3) . ?
C1 C2 1.437(7) . ?
C1 C5 1.437(6) . ?
P2 C6 1.848(4) . ?
P2 C24 1.864(5) . ?
P2 C21 1.870(5) . ?
F2 P3 1.570(3) . ?
C2 C3 1.423(7) . ?
P3 F4 1.569(3) . ?
P3 F3 1.583(3) . ?
P3 F6 1.632(3) . ?
P3 F5 1.638(3) . ?
C3 C4 1.429(7) . ?
C4 C5 1.428(6) . ?
C6 C7 1.435(6) . ?
C6 C10 1.452(6) . ?
C7 C8 1.418(6) . ?
C8 C9 1.425(7) . ?
C9 C10 1.420(6) . ?
C11 C13 1.525(7) . ?
C11 C12 1.538(7) . ?
C14 C15 1.531(8) . ?
C14 C16 1.538(8) . ?
C21 C22 1.532(6) . ?
C21 C23 1.533(7) . ?
C24 C26 1.527(8) . ?
C24 C25 1.539(7) . ?
O31 C31 1.153(6) . ?
O32 C32 1.140(6) . ?
C33 O33 1.143(6) . ?

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
C31 Re1 C33 88.2(2) . . ?
C31 Re1 C32 89.3(2) . . ?
C33 Re1 C32 85.0(2) . . ?
C31 Re1 P1 93.74(16) . . ?
C33 Re1 P1 87.21(17) . . ?
C32 Re1 P1 171.52(17) . . ?
C31 Re1 P2 95.71(16) . . ?
C33 Re1 P2 175.11(17) . . ?
C32 Re1 P2 92.10(17) . . ?
P1 Re1 P2 95.49(4) . . ?
C31 Re1 Br1 175.62(15) . . ?
C33 Re1 Br1 88.53(16) . . ?
C32 Re1 Br1 87.58(16) . . ?
P1 Re1 Br1 88.97(3) . . ?
P2 Re1 Br1 87.45(3) . . ?
C2 Co1 C8 153.86(19) . . ?
C2 Co1 C9 118.4(2) . . ?
C8 Co1 C9 41.2(2) . . ?
C2 Co1 C7 163.32(19) . . ?
C8 Co1 C7 40.92(18) . . ?
C9 Co1 C7 69.04(19) . . ?
C2 Co1 C3 41.11(19) . . ?
C8 Co1 C3 117.61(19) . . ?
C9 Co1 C3 102.3(2) . . ?
C7 Co1 C3 155.31(19) . . ?
C2 Co1 C10 105.9(2) . . ?
C8 Co1 C10 69.2(2) . . ?
C9 Co1 C10 40.89(19) . . ?
C7 Co1 C10 69.26(19) . . ?
C3 Co1 C10 120.0(2) . . ?
C2 Co1 C6 124.75(18) . . ?
C8 Co1 C6 69.53(18) . . ?
C9 Co1 C6 69.60(18) . . ?
C7 Co1 C6 41.21(17) . . ?
C3 Co1 C6 159.17(19) . . ?
C10 Co1 C6 41.63(17) . . ?
C2 Co1 C1 41.39(19) . . ?
C8 Co1 C1 161.8(2) . . ?
C9 Co1 C1 156.9(2) . . ?
C7 Co1 C1 127.13(18) . . ?
C3 Co1 C1 69.28(19) . . ?
C10 Co1 C1 123.61(19) . . ?
C6 Co1 C1 110.41(17) . . ?
C2 Co1 C4 69.3(2) . . ?
C8 Co1 C4 104.3(2) . . ?
C9 Co1 C4 119.2(2) . . ?
C7 Co1 C4 121.81(19) . . ?
C3 Co1 C4 40.9(2) . . ?
C10 Co1 C4 155.90(19) . . ?
C6 Co1 C4 159.73(19) . . ?
C1 Co1 C4 69.20(19) . . ?
C2 Co1 C5 69.1(2) . . ?
C8 Co1 C5 123.29(19) . . ?
C9 Co1 C5 157.44(19) . . ?
C7 Co1 C5 110.15(19) . . ?
C3 Co1 C5 68.7(2) . . ?
C10 Co1 C5 161.45(18) . . ?
C6 Co1 C5 125.63(18) . . ?
C1 Co1 C5 41.02(18) . . ?
C4 Co1 C5 40.74(18) . . ?
C1 P1 C11 101.9(2) . . ?
C1 P1 C14 100.3(2) . . ?
C11 P1 C14 100.7(2) . . ?
C1 P1 Re1 118.90(15) . . ?
C11 P1 Re1 117.27(16) . . ?
C14 P1 Re1 114.76(18) . . ?
C2 C1 C5 106.9(4) . . ?
C2 C1 P1 125.1(4) . . ?
C5 C1 P1 127.8(4) . . ?
C2 C1 Co1 68.1(2) . . ?
C5 C1 Co1 69.7(2) . . ?
P1 C1 Co1 131.2(2) . . ?
C6 P2 C24 100.6(2) . . ?
C6 P2 C21 98.2(2) . . ?
C24 P2 C21 102.2(2) . . ?
C6 P2 Re1 117.18(14) . . ?
C24 P2 Re1 115.23(18) . . ?
C21 P2 Re1 120.15(15) . . ?
C3 C2 C1 108.6(4) . . ?
C3 C2 Co1 70.2(3) . . ?
C1 C2 Co1 70.5(3) . . ?
F4 P3 F2 92.77(19) . . ?
F4 P3 F3 91.55(19) . . ?
F2 P3 F3 92.02(19) . . ?
F4 P3 F1 90.9(2) . . ?
F2 P3 F1 91.3(2) . . ?
F3 P3 F1 175.7(2) . . ?
F4 P3 F6 177.1(2) . . ?
F2 P3 F6 89.89(17) . . ?
F3 P3 F6 89.40(19) . . ?
F1 P3 F6 88.0(2) . . ?
F4 P3 F5 89.87(18) . . ?
F2 P3 F5 177.19(19) . . ?
F3 P3 F5 88.84(17) . . ?
F1 P3 F5 87.67(18) . . ?
F6 P3 F5 87.44(18) . . ?
C2 C3 C4 108.2(4) . . ?
C2 C3 Co1 68.7(3) . . ?
C4 C3 Co1 70.0(3) . . ?
C5 C4 C3 107.7(4) . . ?
C5 C4 Co1 69.8(3) . . ?
C3 C4 Co1 69.0(3) . . ?
C4 C5 C1 108.6(4) . . ?
C4 C5 Co1 69.5(3) . . ?
C1 C5 Co1 69.3(3) . . ?
C7 C6 C10 106.4(4) . . ?
C7 C6 P2 126.7(3) . . ?
C10 C6 P2 126.8(3) . . ?
C7 C6 Co1 68.7(2) . . ?
C10 C6 Co1 68.8(2) . . ?
P2 C6 Co1 129.8(2) . . ?
C8 C7 C6 109.1(4) . . ?
C8 C7 Co1 69.4(3) . . ?
C6 C7 Co1 70.0(2) . . ?
C7 C8 C9 107.9(4) . . ?
C7 C8 Co1 69.7(2) . . ?
C9 C8 Co1 69.4(3) . . ?
C10 C9 C8 108.5(4) . . ?
C10 C9 Co1 70.0(3) . . ?
C8 C9 Co1 69.4(3) . . ?
C9 C10 C6 108.1(4) . . ?
C9 C10 Co1 69.2(3) . . ?
C6 C10 Co1 69.5(2) . . ?
C13 C11 C12 110.0(4) . . ?
C13 C11 P1 113.4(3) . . ?
C12 C11 P1 112.1(4) . . ?
C15 C14 C16 109.9(5) . . ?
C15 C14 P1 115.6(4) . . ?
C16 C14 P1 112.7(4) . . ?
C22 C21 C23 109.6(4) . . ?
C22 C21 P2 113.6(3) . . ?
C23 C21 P2 115.1(3) . . ?
C26 C24 C25 110.5(5) . . ?
C26 C24 P2 114.6(4) . . ?
C25 C24 P2 110.5(4) . . ?
O31 C31 Re1 176.0(4) . . ?
O32 C32 Re1 173.3(5) . . ?
O33 C33 Re1 176.0(5) . . ?

_refine_diff_density_max         2.137
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.170

