#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:16:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179320 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/17/4321728.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_4321728
loop_
_publ_author_name
'Jean Huhmann-Vincent'
'Brian L. Scott'
'Gregory J. Kubas'
_publ_section_title
;
 Rhenium Complexes with Weakly Coordinating Solvent Ligands,
 cis-[Re(PR3)(CO)4(L)][BArF], L = CH2Cl2, Et2O, NC5F5: Decomposition to
 Chloride-Bridged Dimers in CH2Cl2 Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              115
_journal_page_last               124
_journal_paper_doi               10.1021/ic980912q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C76 H72 B Cl F24 O8 P2 Re2'
_chemical_formula_weight         2049.94
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                91.776(1)
_cell_angle_beta                 108.642(1)
_cell_angle_gamma                103.470(1)
_cell_formula_units_Z            2
_cell_length_a                   13.4105(2)
_cell_length_b                   18.0091(3)
_cell_length_c                   18.9398(3)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    193
_cell_volume                     4187.27(12)
_computing_cell_refinement       'SMART 4.210 (Bruker)'
_computing_data_collection       'SMART 4.210 (Bruker)'
_computing_data_reduction        'SMART 4.210 (Bruker)'
_computing_molecular_graphics    'SHELXTL PC 5.03 (Bruker)'
_computing_publication_material  'SHELXTL PC 5.03 (Bruker)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193
_diffrn_measurement_device       'Bruker P4\CCD\PC'
_diffrn_measurement_method       'ω and φ scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11403
_diffrn_reflns_theta_max         23.44
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.063
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured '
_exptl_crystal_description       'multifaceted block'
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.732
_refine_ls_goodness_of_fit_obs   1.774
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         11400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.767
_refine_ls_restrained_S_obs      1.774
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_obs          0.0525
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0622P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1539
_refine_ls_wR_factor_obs         0.1441
_reflns_number_observed          10038
_reflns_number_total             11403
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980912q_6.cif
_cod_data_source_block           ccd2r
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4187.27(11)
_cod_database_code               4321728
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re1 Re 0.114022(7) 0.197162(5) 0.409056(5) 0.03700(3) Uani 1 d . .
Re2 Re -0.142215(7) 0.326044(5) 0.364847(5) 0.03806(3) Uani 1 d . .
Cl1 Cl -0.04072(4) 0.24228(3) 0.32157(3) 0.0425(2) Uani 1 d . .
P1 P 0.10148(4) 0.11030(3) 0.29682(3) 0.0329(2) Uani 1 d . .
P2 P -0.13583(4) 0.40080(3) 0.25491(3) 0.0352(2) Uani 1 d . .
O1 O -0.04084(14) 0.07291(11) 0.46255(9) 0.0685(7) Uani 1 d . .
O2 O 0.3018(2) 0.14096(11) 0.51060(11) 0.0793(8) Uani 1 d . .
O3 O 0.2741(2) 0.34027(11) 0.37926(11) 0.0730(8) Uani 1 d . .
O4 O 0.1351(2) 0.29863(12) 0.54963(10) 0.0916(9) Uani 1 d . .
O5 O -0.3646(2) 0.21226(13) 0.27000(14) 0.0928(9) Uani 1 d . .
O6 O -0.1416(2) 0.22647(11) 0.49383(10) 0.0818(7) Uani 1 d . .
O7 O 0.0650(2) 0.43418(11) 0.48178(10) 0.0761(8) Uani 1 d . .
O8 O -0.2689(2) 0.42276(11) 0.41802(11) 0.0910(7) Uani 1 d . .
C1 C 0.0123(2) 0.11528(14) 0.43957(13) 0.0467(8) Uani 1 d . .
C2 C 0.2330(2) 0.16224(14) 0.47120(14) 0.0513(9) Uani 1 d . .
C3 C 0.2169(2) 0.28602(14) 0.38802(14) 0.0510(9) Uani 1 d . .
C4 C 0.1263(2) 0.26250(14) 0.49635(13) 0.0604(9) Uani 1 d . .
C5 C -0.2835(2) 0.25338(15) 0.3020(2) 0.0615(9) Uani 1 d . .
C6 C -0.1426(2) 0.26331(14) 0.44756(13) 0.0536(8) Uani 1 d . .
C7 C -0.0064(2) 0.39542(14) 0.43596(14) 0.0545(9) Uani 1 d . .
C8 C -0.2230(2) 0.38686(14) 0.39678(14) 0.0606(9) Uani 1 d . .
C9 C 0.1668(2) 0.03156(12) 0.32901(12) 0.0389(7) Uani 1 d . .
C10 C 0.1870(2) -0.01660(14) 0.27101(14) 0.0616(9) Uani 1 d . .
H10A H 0.2223(2) 0.01690(14) 0.24211(14) 0.074 Uiso 1 calc R .
H10B H 0.1179(2) -0.04744(14) 0.23685(14) 0.074 Uiso 1 calc R .
C11 C 0.2587(2) -0.0696(2) 0.3073(2) 0.0766(10) Uani 1 d . .
H11A H 0.2692(2) -0.1001(2) 0.2685(2) 0.092 Uiso 1 calc R .
H11B H 0.3295(2) -0.0387(2) 0.3390(2) 0.092 Uiso 1 calc R .
C12 C 0.2090(2) -0.12151(15) 0.35297(15) 0.0626(9) Uani 1 d . .
H12A H 0.2597(2) -0.15004(15) 0.37960(15) 0.075 Uiso 1 calc R .
H12B H 0.1439(2) -0.15811(15) 0.32027(15) 0.075 Uiso 1 calc R .
C13 C 0.1801(2) -0.07686(15) 0.40815(15) 0.0701(10) Uani 1 d . .
H13A H 0.1340(2) -0.11261(15) 0.42905(15) 0.084 Uiso 1 calc R .
H13B H 0.2464(2) -0.05214(15) 0.44896(15) 0.084 Uiso 1 calc R .
C14 C 0.12397(11) -0.01771(9) 0.37752(8) 0.0544(8) Uani 1 d . .
H14A H 0.04857(11) -0.04338(9) 0.34962(8) 0.065 Uiso 1 calc R .
H14B H 0.12433(11) 0.01490(9) 0.41938(8) 0.065 Uiso 1 calc R .
C15 C -0.04549(11) 0.06631(9) 0.23048(8) 0.0440(8) Uani 1 d R .
C16 C -0.12868(11) 0.04466(9) 0.26038(8) 0.0649(10) Uani 1 d R .
H16A H -0.12451(11) 0.08754(9) 0.29442(8) 0.078 Uiso 1 calc R .
H16B H -0.11555(11) 0.00264(9) 0.28986(8) 0.078 Uiso 1 calc R .
C17 C -0.2406(2) 0.0205(2) 0.2059(2) 0.0785(12) Uani 1 d . .
H17A H -0.2648(2) 0.0660(2) 0.1906(2) 0.094 Uiso 1 calc R .
H17B H -0.2884(2) -0.0074(2) 0.2308(2) 0.094 Uiso 1 calc R .
C18 C -0.2522(2) -0.0288(2) 0.1376(2) 0.0802(13) Uani 1 d . .
H18A H -0.3241(2) -0.0346(2) 0.1011(2) 0.096 Uiso 1 calc R .
H18B H -0.2455(2) -0.0795(2) 0.1508(2) 0.096 Uiso 1 calc R .
C19 C -0.1669(2) 0.0054(2) 0.1033(2) 0.0723(11) Uani 1 d . .
C20 C -0.0490(2) 0.0227(2) 0.1606(2) 0.0559(8) Uiso 0.853(5) d P .
C20' C -0.0660(14) -0.0126(11) 0.1704(10) 0.059(5) Uiso 0.147(5) d P .
C21 C 0.1774(2) 0.15628(13) 0.23628(13) 0.0475(8) Uani 1 d . .
C22 C 0.3009(2) 0.1830(2) 0.2791(2) 0.0598(9) Uani 1 d . .
C23 C 0.3605(2) 0.2178(2) 0.2231(2) 0.0824(11) Uani 1 d . .
C24 C 0.3154(2) 0.2816(2) 0.1886(2) 0.0851(11) Uani 1 d . .
H24A H 0.3522(2) 0.3020(2) 0.1541(2) 0.102 Uiso 1 calc R .
H24B H 0.3296(2) 0.3227(2) 0.2277(2) 0.102 Uiso 1 calc R .
C25 C 0.1946(2) 0.2551(2) 0.14711(15) 0.0717(11) Uani 1 d . .
H25A H 0.1808(2) 0.2161(2) 0.10622(15) 0.086 Uiso 1 calc R .
H25B H 0.1687(2) 0.2981(2) 0.12570(15) 0.086 Uiso 1 calc R .
C26 C 0.1311(2) 0.22186(14) 0.19881(13) 0.0569(9) Uani 1 d . .
C27 C -0.0102(2) 0.47878(14) 0.27447(14) 0.0398(6) Uiso 0.894(4) d P .
C27' C 0.0211(10) 0.4614(8) 0.2751(7) 0.005(3) Uiso 0.106(4) d P .
C28 C 0.0009(2) 0.54524(14) 0.33131(14) 0.0592(10) Uani 1 d . .
C29 C 0.1106(3) 0.6050(2) 0.3462(2) 0.0835(13) Uani 1 d . .
H29A H 0.1084(3) 0.6299(2) 0.3012(2) 0.100 Uiso 1 calc R .
H29B H 0.1196(3) 0.6441(2) 0.3857(2) 0.100 Uiso 1 calc R .
C30 C 0.2083(3) 0.5716(2) 0.3685(2) 0.0874(14) Uani 1 d . .
H30A H 0.2735(3) 0.6120(2) 0.3745(2) 0.105 Uiso 1 calc R .
H30B H 0.2159(3) 0.5516(2) 0.4164(2) 0.105 Uiso 1 calc R .
C31 C 0.1979(2) 0.5082(2) 0.3109(2) 0.0759(12) Uani 1 d . .
H31A H 0.2600(2) 0.4865(2) 0.3284(2) 0.091 Uiso 1 calc R .
H31B H 0.1982(2) 0.5294(2) 0.2645(2) 0.091 Uiso 1 calc R .
C32 C 0.0921(2) 0.4441(2) 0.29588(14) 0.0523(9) Uani 1 d . .
C33 C -0.2432(2) 0.45440(14) 0.2261(2) 0.0547(9) Uani 1 d . .
C34 C -0.2380(2) 0.50148(14) 0.16166(15) 0.0608(9) Uani 1 d . .
H34A H -0.1645(2) 0.53351(14) 0.17336(15) 0.073 Uiso 1 calc R .
H34B H -0.2542(2) 0.46693(14) 0.11684(15) 0.073 Uiso 1 calc R .
C35 C -0.3155(3) 0.5515(2) 0.1460(2) 0.0868(13) Uani 1 d . .
H35A H -0.2900(3) 0.5926(2) 0.1868(2) 0.104 Uiso 1 calc R .
H35B H -0.3149(3) 0.5747(2) 0.1006(2) 0.104 Uiso 1 calc R .
C36 C -0.4254(2) 0.5119(2) 0.1373(2) 0.0865(13) Uani 1 d . .
H36A H -0.4564(2) 0.4790(2) 0.0900(2) 0.104 Uiso 1 calc R .
H36B H -0.4675(2) 0.5495(2) 0.1347(2) 0.104 Uiso 1 calc R .
C37 C -0.4373(2) 0.4628(2) 0.2000(2) 0.0731(11) Uani 1 d . .
C38 C -0.3545(6) 0.4115(4) 0.2315(4) 0.072(2) Uiso 0.405(6) d P .
C38' C -0.3593(3) 0.4055(2) 0.2035(2) 0.0366(9) Uiso 0.595(6) d P .
C39 C -0.1394(2) 0.33826(13) 0.17358(13) 0.0452(8) Uani 1 d . .
C40 C -0.2483(2) 0.2810(2) 0.1355(2) 0.0709(11) Uani 1 d . .
H40A H -0.2723(2) 0.2537(2) 0.1729(2) 0.085 Uiso 1 calc R .
H40B H -0.3020(2) 0.3083(2) 0.1108(2) 0.085 Uiso 1 calc R .
C41 C -0.2408(3) 0.2240(2) 0.0784(2) 0.0859(13) Uani 1 d . .
H41A H -0.1962(3) 0.1914(2) 0.1048(2) 0.103 Uiso 1 calc R .
H41B H -0.3131(3) 0.1914(2) 0.0523(2) 0.103 Uiso 1 calc R .
C42 C -0.1954(3) 0.2585(2) 0.0232(2) 0.0773(12) Uani 1 d . .
H42A H -0.2468(3) 0.2825(2) -0.0103(2) 0.093 Uiso 1 calc R .
H42B H -0.1835(3) 0.2188(2) -0.0065(2) 0.093 Uiso 1 calc R .
C43 C -0.0889(2) 0.3181(2) 0.06096(14) 0.0673(11) Uani 1 d . .
H43A H -0.0343(2) 0.2924(2) 0.08748(14) 0.081 Uiso 1 calc R .
H43B H -0.0650(2) 0.3439(2) 0.02283(14) 0.081 Uiso 1 calc R .
C44 C -0.0971(2) 0.3765(2) 0.11475(13) 0.0645(10) Uani 1 d . .
H44A H -0.1458(2) 0.4062(2) 0.08774(13) 0.077 Uiso 1 calc R .
H44B H -0.0259(2) 0.4114(2) 0.13918(13) 0.077 Uiso 1 calc R .
C45 C 0.6640(2) 0.30054(11) 0.81069(11) 0.0328(7) Uani 1 d . .
C46 C 0.6776(2) 0.37475(12) 0.84271(11) 0.0342(7) Uani 1 d . .
H46 H 0.6163(2) 0.39279(12) 0.83733(11) 0.041 Uiso 1 calc R .
C47 C 0.7793(2) 0.42237(12) 0.88222(12) 0.0382(7) Uani 1 d . .
C48 C 0.8729(2) 0.40085(13) 0.88768(12) 0.0383(7) Uani 1 d . .
H48 H 0.9409(2) 0.43378(13) 0.91297(12) 0.046 Uiso 1 calc R .
C49 C 0.8631(2) 0.32838(13) 0.85433(11) 0.0363(7) Uani 1 d . .
C50 C 0.7600(2) 0.28009(13) 0.81572(12) 0.0392(7) Uani 1 d . .
H50 H 0.7552(2) 0.23251(13) 0.79250(12) 0.047 Uiso 1 calc R .
C51 C 0.5213(2) 0.27911(11) 0.67668(12) 0.0330(7) Uani 1 d . .
C52 C 0.4783(2) 0.34199(12) 0.66103(12) 0.0388(7) Uani 1 d . .
H52 H 0.4571(2) 0.36368(12) 0.69729(12) 0.047 Uiso 1 calc R .
C53 C 0.4649(2) 0.37494(13) 0.59304(12) 0.0428(8) Uani 1 d . .
C54 C 0.4902(2) 0.34238(13) 0.53696(13) 0.0461(8) Uani 1 d . .
H54 H 0.4791(2) 0.36200(13) 0.49102(13) 0.055 Uiso 1 calc R .
C55 C 0.5334(2) 0.27867(14) 0.55106(12) 0.0419(7) Uani 1 d . .
C56 C 0.5492(2) 0.24915(12) 0.61847(11) 0.0363(7) Uani 1 d . .
H56 H 0.5798(2) 0.20744(12) 0.62594(11) 0.044 Uiso 1 calc R .
C57 C 0.4492(2) 0.25386(11) 0.79391(11) 0.0332(7) Uani 1 d . .
C58 C 0.4680(2) 0.26369(12) 0.87037(11) 0.0389(7) Uani 1 d . .
H58 H 0.5391(2) 0.27347(12) 0.90340(11) 0.047 Uiso 1 calc R .
C59 C 0.3830(2) 0.25934(13) 0.89946(12) 0.0431(7) Uani 1 d . .
C60 C 0.2773(2) 0.24552(13) 0.85264(13) 0.0454(8) Uani 1 d . .
H60 H 0.2212(2) 0.24426(13) 0.87177(13) 0.054 Uiso 1 calc R .
C61 C 0.2562(2) 0.23351(12) 0.77636(12) 0.0384(7) Uani 1 d . .
C62 C 0.3395(2) 0.23814(12) 0.74790(12) 0.0376(7) Uani 1 d . .
H62 H 0.3227(2) 0.23058(12) 0.69618(12) 0.045 Uiso 1 calc R .
C63 C 0.5372(2) 0.15503(12) 0.75635(11) 0.0339(7) Uani 1 d . .
C64 C 0.5873(2) 0.12452(13) 0.82124(13) 0.0428(8) Uani 1 d . .
H64 H 0.6298(2) 0.15786(13) 0.86436(13) 0.051 Uiso 1 calc R .
C65 C 0.5759(2) 0.04602(12) 0.82356(12) 0.0419(8) Uani 1 d . .
C66 C 0.5115(2) -0.00509(13) 0.76134(13) 0.0484(8) Uani 1 d . .
H66 H 0.5033(2) -0.05770(13) 0.76262(13) 0.058 Uiso 1 calc R .
C67 C 0.4594(2) 0.02348(13) 0.69720(12) 0.0415(7) Uani 1 d . .
C68 C 0.4717(2) 0.10184(12) 0.69564(12) 0.0379(7) Uani 1 d . .
H68 H 0.4342(2) 0.11939(12) 0.65183(12) 0.045 Uiso 1 calc R .
C47A C 0.7863(2) 0.49918(14) 0.91668(14) 0.0501(9) Uani 1 d . .
C49A C 0.9616(2) 0.30187(14) 0.86296(13) 0.0472(8) Uani 1 d . .
C53A C 0.4196(2) 0.44197(14) 0.58246(14) 0.0565(9) Uani 1 d . .
C55A C 0.5612(2) 0.2421(2) 0.49122(13) 0.0531(9) Uani 1 d . .
C59A C 0.4094(2) 0.2696(2) 0.9826(2) 0.0735(11) Uani 1 d . .
C61A C 0.1432(2) 0.21710(15) 0.72461(14) 0.0518(8) Uani 1 d . .
C65A C 0.6343(3) 0.01794(15) 0.8946(2) 0.0806(13) Uani 1 d . .
C67A C 0.3908(2) -0.0306(2) 0.6274(2) 0.0698(11) Uani 1 d . .
F1 F 0.8731(2) 0.5244(2) 0.9799(2) 0.0818(9) Uiso 0.566(3) d P .
F1' F 0.8849(3) 0.5455(2) 0.9405(2) 0.0661(10) Uiso 0.434(3) d P .
F2 F 0.7350(2) 0.4944(2) 0.9681(2) 0.0895(9) Uiso 0.645(3) d P .
F2' F 0.6983(3) 0.5120(2) 0.9229(2) 0.0650(12) Uiso 0.355(3) d P .
F3 F 0.8048(3) 0.5545(2) 0.8738(2) 0.0944(13) Uiso 0.457(3) d P .
F3' F 0.7265(2) 0.5401(2) 0.8734(2) 0.0737(9) Uiso 0.543(3) d P .
F4 F 0.9542(3) 0.2299(2) 0.8764(2) 0.0903(11) Uiso 0.50 d P .
F4' F 0.9454(3) 0.2406(2) 0.8169(2) 0.0897(11) Uiso 0.50 d P .
F5 F 1.0519(3) 0.3462(2) 0.9119(2) 0.0905(11) Uiso 0.508(3) d P .
F5' F 1.0082(3) 0.2840(2) 0.9293(2) 0.0899(12) Uiso 0.492(3) d P .
F6 F 1.0420(3) 0.3563(2) 0.8517(2) 0.0893(12) Uiso 0.458(3) d P .
F6' F 0.9920(3) 0.3077(2) 0.8019(2) 0.0924(11) Uiso 0.542(3) d P .
F7 F 0.4016(2) 0.4632(2) 0.5149(2) 0.0762(8) Uiso 0.588(3) d P .
F7' F 0.3478(3) 0.4418(2) 0.5156(2) 0.0566(9) Uiso 0.412(3) d P .
F8 F 0.33962(15) 0.43890(10) 0.61095(13) 0.1192(8) Uani 1 d . .
F9 F 0.4900(2) 0.50650(10) 0.61775(14) 0.1178(10) Uani 1 d . .
F10 F 0.5392(2) 0.2743(2) 0.4275(2) 0.0841(8) Uiso 0.636(3) d P .
F10' F 0.4866(4) 0.2267(3) 0.4268(2) 0.0732(13) Uiso 0.364(3) d P .
F11 F 0.6621(3) 0.2810(2) 0.4925(2) 0.0992(12) Uiso 0.50 d P .
F11' F 0.6613(3) 0.2360(2) 0.5117(2) 0.0870(11) Uiso 0.50 d P .
F12 F 0.5717(3) 0.1712(2) 0.5001(2) 0.0871(10) Uiso 0.524(3) d P .
F12' F 0.4952(3) 0.1698(2) 0.4632(2) 0.0778(10) Uiso 0.476(3) d P .
F13 F 0.4893(2) 0.3331(2) 1.0148(2) 0.1041(9) Uiso 0.707(3) d P .
F13' F 0.5068(5) 0.2768(3) 1.0221(3) 0.078(2) Uiso 0.293(3) d P .
F14 F 0.4579(3) 0.2184(2) 1.0166(2) 0.1061(11) Uiso 0.640(3) d P .
F14' F 0.3557(4) 0.2076(3) 1.0047(3) 0.089(2) Uiso 0.360(3) d P .
F15 F 0.3614(3) 0.3183(2) 1.0038(2) 0.1092(12) Uiso 0.560(3) d P .
F15' F 0.3218(3) 0.2616(2) 1.0013(2) 0.0855(12) Uiso 0.440(3) d P .
F16 F 0.12484(11) 0.17623(10) 0.66017(8) 0.0695(6) Uani 1 d . .
F17 F 0.10981(12) 0.28043(9) 0.70595(10) 0.0770(6) Uani 1 d . .
F18 F 0.07136(11) 0.17778(11) 0.75433(9) 0.0815(7) Uani 1 d . .
F19 F 0.6732(3) 0.0642(2) 0.9527(2) 0.0792(10) Uiso 0.50 d P .
F19' F 0.6098(3) 0.0409(2) 0.9535(2) 0.0856(11) Uiso 0.50 d P .
F20 F 0.6366(3) -0.0530(2) 0.8899(2) 0.0875(11) Uiso 0.488(3) d P .
F20' F 0.5697(3) -0.0492(2) 0.9059(2) 0.1075(13) Uiso 0.512(3) d P .
F21 F 0.7430(3) 0.0539(2) 0.9189(2) 0.1031(13) Uiso 0.515(3) d P .
F21' F 0.7156(4) -0.0114(3) 0.8877(3) 0.118(2) Uiso 0.485(3) d P .
F22 F 0.4165(2) -0.01199(13) 0.56904(10) 0.1271(11) Uani 1 d . .
F23A F 0.4250(2) -0.0974(2) 0.6301(2) 0.0632(8) Uiso 0.50 d P .
F23B F 0.3661(3) -0.1009(3) 0.6307(2) 0.0348(11) Uiso 0.25 d P .
F23C F 0.3032(4) -0.0849(3) 0.6485(3) 0.0571(15) Uiso 0.25 d P .
F24 F 0.2911(3) -0.0061(2) 0.5936(2) 0.0730(9) Uiso 0.50 d P .
F24' F 0.2945(3) -0.0465(3) 0.6190(2) 0.1060(13) Uiso 0.50 d P .
B1 B 0.5438(2) 0.24700(14) 0.75812(14) 0.0348(8) Uani 1 d . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 Re1 C4 87.83(12) . . ?
C2 Re1 C3 90.73(10) . . ?
C4 Re1 C3 86.50(11) . . ?
C2 Re1 C1 89.05(10) . . ?
C4 Re1 C1 87.47(11) . . ?
C3 Re1 C1 173.97(10) . . ?
C2 Re1 Cl1 177.31(9) . . ?
C4 Re1 Cl1 94.51(9) . . ?
C3 Re1 Cl1 88.09(7) . . ?
C1 Re1 Cl1 92.38(7) . . ?
C2 Re1 P1 90.79(8) . . ?
C4 Re1 P1 178.62(8) . . ?
C3 Re1 P1 93.63(8) . . ?
C1 Re1 P1 92.40(7) . . ?
Cl1 Re1 P1 86.87(2) . . ?
C8 Re2 C6 90.88(12) . . ?
C8 Re2 C7 88.42(11) . . ?
C6 Re2 C7 86.37(9) . . ?
C8 Re2 C5 88.94(11) . . ?
C6 Re2 C5 88.67(10) . . ?
C7 Re2 C5 174.35(12) . . ?
C8 Re2 P2 92.98(8) . . ?
C6 Re2 P2 176.13(8) . . ?
C7 Re2 P2 94.13(8) . . ?
C5 Re2 P2 91.00(9) . . ?
C8 Re2 Cl1 178.23(7) . . ?
C6 Re2 Cl1 88.48(8) . . ?
C7 Re2 Cl1 93.18(9) . . ?
C5 Re2 Cl1 89.40(9) . . ?
P2 Re2 Cl1 87.66(2) . . ?
Re1 Cl1 Re2 123.85(2) . . ?
C9 P1 C21 102.69(11) . . ?
C9 P1 C15 108.98(8) . . ?
C21 P1 C15 105.60(8) . . ?
C9 P1 Re1 109.91(7) . . ?
C21 P1 Re1 115.16(7) . . ?
C15 P1 Re1 113.78(6) . . ?
C27 P2 C39 104.49(12) . . ?
C27 P2 C33 101.78(11) . . ?
C39 P2 C33 110.83(11) . . ?
C27 P2 C27' 16.1(4) . . ?
C39 P2 C27' 93.8(4) . . ?
C33 P2 C27' 117.3(4) . . ?
C27 P2 Re2 113.92(8) . . ?
C39 P2 Re2 111.53(8) . . ?
C33 P2 Re2 113.57(10) . . ?
C27' P2 Re2 108.3(4) . . ?
O1 C1 Re1 174.1(2) . . ?
O2 C2 Re1 177.0(3) . . ?
O3 C3 Re1 175.1(3) . . ?
O4 C4 Re1 177.0(2) . . ?
O5 C5 Re2 176.2(3) . . ?
O6 C6 Re2 178.2(3) . . ?
O7 C7 Re2 172.6(3) . . ?
O8 C8 Re2 177.8(2) . . ?
C14 C9 C10 109.8(2) . . ?
C14 C9 P1 116.8(2) . . ?
C10 C9 P1 117.4(2) . . ?
C9 C10 C11 111.6(2) . . ?
C12 C11 C10 111.5(3) . . ?
C11 C12 C13 110.9(2) . . ?
C14 C13 C12 115.2(2) . . ?
C9 C14 C13 117.5(2) . . ?
C16 C15 C20 120.71(13) . . ?
C16 C15 C20' 102.7(7) . . ?
C20 C15 C20' 23.2(7) . . ?
C16 C15 P1 119.47(5) . . ?
C20 C15 P1 112.21(15) . . ?
C20' C15 P1 116.8(6) . . ?
C15 C16 C17 116.3(2) . . ?
C16 C17 C18 114.4(3) . . ?
C17 C18 C19 111.4(2) . . ?
C18 C19 C20 112.6(2) . . ?
C18 C19 C20' 94.7(8) . . ?
C20 C19 C20' 24.3(6) . . ?
C20' C20 C15 95.8(18) . . ?
C20' C20 C19 84.4(14) . . ?
C15 C20 C19 108.4(3) . . ?
C20 C20' C19 71.3(15) . . ?
C20 C20' C15 61.0(15) . . ?
C19 C20' C15 95.8(11) . . ?
C22 C21 C26 112.2(2) . . ?
C22 C21 P1 111.7(2) . . ?
C26 C21 P1 111.7(2) . . ?
C21 C22 C23 108.8(2) . . ?
C24 C23 C22 110.2(3) . . ?
C23 C24 C25 111.9(2) . . ?
C24 C25 C26 111.9(2) . . ?
C25 C26 C21 108.9(2) . . ?
C27' C27 C28 127.7(12) . . ?
C27' C27 C32 14.5(12) . . ?
C28 C27 C32 113.2(2) . . ?
C27' C27 P2 101.0(13) . . ?
C28 C27 P2 114.0(2) . . ?
C32 C27 P2 109.8(2) . . ?
C27 C27' C32 157.4(18) . . ?
C27 C27' C28 38.7(10) . . ?
C32 C27' C28 118.7(9) . . ?
C27 C27' P2 62.9(11) . . ?
C32 C27' P2 129.4(11) . . ?
C28 C27' P2 91.1(7) . . ?
C27 C28 C29 109.7(3) . . ?
C27 C28 C27' 13.6(4) . . ?
C29 C28 C27' 100.6(4) . . ?
C30 C29 C28 114.1(2) . . ?
C31 C30 C29 111.7(2) . . ?
C30 C31 C32 111.6(3) . . ?
C27' C32 C31 115.1(8) . . ?
C27' C32 C27 8.1(7) . . ?
C31 C32 C27 110.7(2) . . ?
C38' C33 C34 105.9(2) . . ?
C38' C33 C38 19.4(3) . . ?
C34 C33 C38 120.5(3) . . ?
C38' C33 P2 115.3(2) . . ?
C34 C33 P2 114.0(2) . . ?
C38 C33 P2 114.4(3) . . ?
C35 C34 C33 113.0(3) . . ?
C36 C35 C34 114.2(3) . . ?
C35 C36 C37 114.6(3) . . ?
C36 C37 C38 119.5(4) . . ?
C36 C37 C38' 105.1(3) . . ?
C38 C37 C38' 18.5(3) . . ?
C38' C38 C33 76.5(10) . . ?
C38' C38 C37 84.0(10) . . ?
C33 C38 C37 107.5(5) . . ?
C38 C38' C33 84.1(9) . . ?
C38 C38' C37 77.5(11) . . ?
C33 C38' C37 107.7(3) . . ?
C40 C39 C44 109.7(2) . . ?
C40 C39 P2 113.9(2) . . ?
C44 C39 P2 118.0(2) . . ?
C41 C40 C39 111.2(3) . . ?
C42 C41 C40 114.6(3) . . ?
C41 C42 C43 111.0(2) . . ?
C44 C43 C42 113.0(3) . . ?
C43 C44 C39 110.8(2) . . ?
C50 C45 C46 115.4(2) . . ?
C50 C45 B1 121.9(2) . . ?
C46 C45 B1 121.9(2) . . ?
C47 C46 C45 122.2(2) . . ?
C48 C47 C46 121.4(2) . . ?
C48 C47 C47A 119.8(2) . . ?
C46 C47 C47A 118.8(2) . . ?
C47 C48 C49 118.2(2) . . ?
C48 C49 C50 120.0(2) . . ?
C48 C49 C49A 119.4(2) . . ?
C50 C49 C49A 120.5(2) . . ?
C45 C50 C49 122.6(2) . . ?
C52 C51 C56 114.5(2) . . ?
C52 C51 B1 121.9(2) . . ?
C56 C51 B1 123.5(2) . . ?
C51 C52 C53 123.6(2) . . ?
C54 C53 C52 119.9(2) . . ?
C54 C53 C53A 120.9(2) . . ?
C52 C53 C53A 119.2(2) . . ?
C53 C54 C55 117.8(2) . . ?
C56 C55 C54 121.4(2) . . ?
C56 C55 C55A 119.7(2) . . ?
C54 C55 C55A 118.9(2) . . ?
C55 C56 C51 122.9(2) . . ?
C58 C57 C62 115.5(2) . . ?
C58 C57 B1 123.3(2) . . ?
C62 C57 B1 120.5(2) . . ?
C57 C58 C59 122.0(2) . . ?
C60 C59 C58 120.8(2) . . ?
C60 C59 C59A 120.2(2) . . ?
C58 C59 C59A 119.0(2) . . ?
C59 C60 C61 118.3(2) . . ?
C62 C61 C60 120.9(2) . . ?
C62 C61 C61A 119.5(2) . . ?
C60 C61 C61A 119.6(2) . . ?
C61 C62 C57 122.5(2) . . ?
C68 C63 C64 115.5(2) . . ?
C68 C63 B1 123.3(2) . . ?
C64 C63 B1 120.6(2) . . ?
C65 C64 C63 122.2(2) . . ?
C66 C65 C64 120.4(2) . . ?
C66 C65 C65A 120.5(2) . . ?
C64 C65 C65A 119.1(2) . . ?
C67 C66 C65 118.4(2) . . ?
C66 C67 C68 120.6(2) . . ?
C66 C67 C67A 119.9(2) . . ?
C68 C67 C67A 119.6(2) . . ?
C63 C68 C67 122.8(2) . . ?
F2' C47A F1' 127.7(3) . . ?
F2' C47A F3' 54.6(3) . . ?
F1' C47A F3' 103.8(3) . . ?
F2' C47A F3 97.0(3) . . ?
F1' C47A F3 64.6(3) . . ?
F3' C47A F3 45.1(3) . . ?
F2' C47A F1 112.5(3) . . ?
F1' C47A F1 38.9(2) . . ?
F3' C47A F1 128.0(3) . . ?
F3 C47A F1 101.1(3) . . ?
F2' C47A F2 41.8(2) . . ?
F1' C47A F2 113.7(3) . . ?
F3' C47A F2 95.2(3) . . ?
F3 C47A F2 130.4(3) . . ?
F1 C47A F2 80.2(2) . . ?
F2' C47A C47 117.8(3) . . ?
F1' C47A C47 114.4(3) . . ?
F3' C47A C47 116.2(2) . . ?
F3 C47A C47 112.5(3) . . ?
F1 C47A C47 113.4(2) . . ?
F2 C47A C47 112.0(2) . . ?
F5' C49A F4 58.3(2) . . ?
F5' C49A F4' 104.8(3) . . ?
F4 C49A F4' 50.6(3) . . ?
F5' C49A F5 56.6(2) . . ?
F4 C49A F5 109.2(3) . . ?
F4' C49A F5 131.2(3) . . ?
F5' C49A F6' 131.9(3) . . ?
F4 C49A F6' 105.2(3) . . ?
F4' C49A F6' 59.0(3) . . ?
F5 C49A F6' 98.0(3) . . ?
F5' C49A F6 103.2(3) . . ?
F4 C49A F6 132.1(3) . . ?
F4' C49A F6 106.2(3) . . ?
F5 C49A F6 50.0(2) . . ?
F6' C49A F6 51.6(2) . . ?
F5' C49A C49 115.1(3) . . ?
F4 C49A C49 115.2(3) . . ?
F4' C49A C49 113.9(2) . . ?
F5 C49A C49 114.8(3) . . ?
F6' C49A C49 112.7(2) . . ?
F6 C49A C49 112.6(3) . . ?
F7 C53A F9 96.1(2) . . ?
F7 C53A F7' 32.6(2) . . ?
F9 C53A F7' 119.8(3) . . ?
F7 C53A F8 115.9(3) . . ?
F9 C53A F8 102.0(2) . . ?
F7' C53A F8 87.8(3) . . ?
F7 C53A C53 113.7(3) . . ?
F9 C53A C53 113.5(2) . . ?
F7' C53A C53 115.9(3) . . ?
F8 C53A C53 113.6(2) . . ?
F10' C55A F11' 130.2(4) . . ?
F10' C55A F12 97.4(3) . . ?
F11' C55A F12 65.3(3) . . ?
F10' C55A F10 43.6(2) . . ?
F11' C55A F10 109.3(3) . . ?
F12 C55A F10 127.3(3) . . ?
F10' C55A F11 116.0(3) . . ?
F11' C55A F11 39.2(3) . . ?
F12 C55A F11 102.7(3) . . ?
F10 C55A F11 77.6(2) . . ?
F10' C55A F12' 56.7(3) . . ?
F11' C55A F12' 106.8(3) . . ?
F12 C55A F12' 45.0(2) . . ?
F10 C55A F12' 98.0(2) . . ?
F11 C55A F12' 134.9(4) . . ?
F10' C55A C55 115.3(3) . . ?
F11' C55A C55 114.2(2) . . ?
F12 C55A C55 114.8(3) . . ?
F10 C55A C55 114.3(3) . . ?
F11 C55A C55 109.5(3) . . ?
F12' C55A C55 112.9(3) . . ?
F13' C59A F15' 130.9(4) . . ?
F13' C59A F14 49.8(3) . . ?
F15' C59A F14 105.3(3) . . ?
F13' C59A F15 115.3(4) . . ?
F15' C59A F15 45.9(3) . . ?
F14 C59A F15 133.4(4) . . ?
F13' C59A F14' 103.5(4) . . ?
F15' C59A F14' 52.1(3) . . ?
F14 C59A F14' 57.8(3) . . ?
F15 C59A F14' 96.1(4) . . ?
F13' C59A F13 49.8(3) . . ?
F15' C59A F13 115.7(3) . . ?
F14 C59A F13 98.5(2) . . ?
F15 C59A F13 74.7(3) . . ?
F14' C59A F13 137.5(3) . . ?
F13' C59A C59 116.8(4) . . ?
F15' C59A C59 112.0(3) . . ?
F14 C59A C59 112.8(3) . . ?
F15 C59A C59 112.4(3) . . ?
F14' C59A C59 110.1(3) . . ?
F13 C59A C59 111.7(3) . . ?
F16 C61A F17 105.6(2) . . ?
F16 C61A F18 105.6(2) . . ?
F17 C61A F18 104.5(2) . . ?
F16 C61A C61 114.5(2) . . ?
F17 C61A C61 113.3(2) . . ?
F18 C61A C61 112.5(2) . . ?
F19 C65A F20 126.2(3) . . ?
F19 C65A F19' 38.7(2) . . ?
F20 C65A F19' 114.4(3) . . ?
F19 C65A F21' 107.3(3) . . ?
F20 C65A F21' 52.0(3) . . ?
F19' C65A F21' 133.5(3) . . ?
F19 C65A F21 61.2(3) . . ?
F20 C65A F21 101.1(4) . . ?
F19' C65A F21 99.0(3) . . ?
F21' C65A F21 53.1(3) . . ?
F19 C65A F20' 110.5(4) . . ?
F20 C65A F20' 46.2(3) . . ?
F19' C65A F20' 78.0(3) . . ?
F21' C65A F20' 97.5(3) . . ?
F21 C65A F20' 136.3(3) . . ?
F19 C65A C65 117.5(3) . . ?
F20 C65A C65 116.2(3) . . ?
F19' C65A C65 113.1(3) . . ?
F21' C65A C65 111.8(3) . . ?
F21 C65A C65 110.8(3) . . ?
F20' C65A C65 110.2(3) . . ?
F24' C67A F23B 75.3(4) . . ?
F24' C67A F22 116.1(3) . . ?
F23B C67A F22 113.9(4) . . ?
F24' C67A F23A 109.1(3) . . ?
F23B C67A F23A 34.2(3) . . ?
F22 C67A F23A 94.0(3) . . ?
F24' C67A F24 37.3(3) . . ?
F23B C67A F24 108.8(3) . . ?
F22 C67A F24 87.5(3) . . ?
F23A C67A F24 138.3(2) . . ?
F24' C67A C67 113.1(3) . . ?
F23B C67A C67 120.1(3) . . ?
F22 C67A C67 113.3(2) . . ?
F23A C67A C67 109.4(2) . . ?
F24 C67A C67 108.1(3) . . ?
F24' C67A F23C 36.9(3) . . ?
F23B C67A F23C 45.5(4) . . ?
F22 C67A F23C 140.3(3) . . ?
F23A C67A F23C 78.7(3) . . ?
F24 C67A F23C 74.1(3) . . ?
C67 C67A F23C 105.9(3) . . ?
F1' F1 C47A 68.4(3) . . ?
F1' F1 F2 112.3(3) . . ?
C47A F1 F2 50.0(2) . . ?
F1 F1' C47A 72.7(3) . . ?
F1 F1' F3 126.7(4) . . ?
C47A F1' F3 58.4(2) . . ?
F2' F2 C47A 65.6(4) . . ?
F2' F2 F1 105.9(4) . . ?
C47A F2 F1 49.8(2) . . ?
F2 F2' F3' 133.7(5) . . ?
F2 F2' C47A 72.6(4) . . ?
F3' F2' C47A 63.9(3) . . ?
F3' F3 C47A 66.9(3) . . ?
F3' F3 F1' 115.9(4) . . ?
C47A F3 F1' 57.0(2) . . ?
F3 F3' F2' 124.7(4) . . ?
F3 F3' C47A 68.0(3) . . ?
F2' F3' C47A 61.5(3) . . ?
F4' F4 F5' 119.6(4) . . ?
F4' F4 C49A 64.8(3) . . ?
F5' F4 C49A 60.2(3) . . ?
F4 F4' F6' 120.3(4) . . ?
F4 F4' C49A 64.7(3) . . ?
F6' F4' C49A 61.5(3) . . ?
F6 F5 F5' 122.4(4) . . ?
F6 F5 C49A 66.6(3) . . ?
F5' F5 C49A 60.8(2) . . ?
F5 F5' F4 117.3(4) . . ?
F5 F5' C49A 62.6(3) . . ?
F4 F5' C49A 61.5(3) . . ?
F5 F6 F6' 121.6(4) . . ?
F5 F6 C49A 63.5(3) . . ?
F6' F6 C49A 63.7(3) . . ?
F6 F6' F4' 118.8(4) . . ?
F6 F6' C49A 64.8(3) . . ?
F4' F6' C49A 59.5(3) . . ?
F7' F7 C53A 74.7(4) . . ?
F7 F7' C53A 72.7(3) . . ?
F10' F10 C55A 65.3(3) . . ?
F10' F10 F11 112.1(4) . . ?
C55A F10 F11 52.0(2) . . ?
F10 F10' F12' 131.9(5) . . ?
F10 F10' C55A 71.1(3) . . ?
F12' F10' C55A 65.4(3) . . ?
F11' F11 C55A 66.8(4) . . ?
F11' F11 F10 108.6(4) . . ?
C55A F11 F10 50.4(2) . . ?
F11 F11' C55A 74.0(4) . . ?
F11 F11' F12 128.7(4) . . ?
C55A F11' F12 58.1(2) . . ?
F12' F12 C55A 69.8(3) . . ?
F12' F12 F11' 121.3(4) . . ?
C55A F12 F11' 56.6(2) . . ?
F12 F12' F10' 116.7(4) . . ?
F12 F12' C55A 65.2(3) . . ?
F10' F12' C55A 57.9(2) . . ?
F13' F13 C59A 61.0(3) . . ?
F13' F13 F15 105.3(4) . . ?
C59A F13 F15 52.2(2) . . ?
F14 F13' F13 134.9(6) . . ?
F14 F13' C59A 68.1(4) . . ?
F13 F13' C59A 69.2(4) . . ?
F13' F14 F14' 118.4(5) . . ?
F13' F14 C59A 62.1(4) . . ?
F14' F14 C59A 61.9(3) . . ?
F15' F14' F14 117.3(5) . . ?
F15' F14' C59A 62.8(4) . . ?
F14 F14' C59A 60.3(3) . . ?
F15' F15 C59A 66.4(4) . . ?
F15' F15 F13 114.3(5) . . ?
C59A F15 F13 53.1(2) . . ?
F15 F15' F14' 129.2(6) . . ?
F15 F15' C59A 67.7(4) . . ?
F14' F15' C59A 65.1(4) . . ?
F19' F19 C65A 76.5(4) . . ?
F19' F19 F21 138.5(5) . . ?
C65A F19 F21 63.9(3) . . ?
F19 F19' C65A 64.8(4) . . ?
F19 F19' F20' 109.8(5) . . ?
C65A F19' F20' 52.1(2) . . ?
F20' F20 F21' 137.4(5) . . ?
F20' F20 C65A 71.7(4) . . ?
F21' F20 C65A 67.2(4) . . ?
F20 F20' C65A 62.1(3) . . ?
F20 F20' F19' 103.5(4) . . ?
C65A F20' F19' 49.9(2) . . ?
F21' F21 F19 110.4(4) . . ?
F21' F21 C65A 63.0(3) . . ?
F19 F21 C65A 54.9(3) . . ?
F20 F21' F21 118.8(6) . . ?
F20 F21' C65A 60.8(4) . . ?
F21 F21' C65A 63.9(4) . . ?
F23B F23A C67A 63.1(4) . . ?
F23A F23B F23C 156.0(6) . . ?
F23A F23B C67A 82.7(5) . . ?
F23C F23B C67A 80.4(5) . . ?
F23A F23B F24' 133.5(6) . . ?
F23C F23B F24' 36.9(4) . . ?
C67A F23B F24' 51.5(3) . . ?
F24' F23C F23B 96.6(7) . . ?
F24' F23C C67A 53.3(4) . . ?
F23B F23C C67A 54.1(4) . . ?
F24' F24 C67A 55.9(4) . . ?
F24 F24' F23C 174.6(6) . . ?
F24 F24' C67A 86.8(4) . . ?
F23C F24' C67A 89.8(5) . . ?
F24 F24' F23B 132.9(6) . . ?
F23C F24' F23B 46.5(5) . . ?
C67A F24' F23B 53.2(3) . . ?
C51 B1 C63 114.7(2) . . ?
C51 B1 C57 111.4(2) . . ?
C63 B1 C57 102.0(2) . . ?
C51 B1 C45 105.1(2) . . ?
C63 B1 C45 112.6(2) . . ?
C57 B1 C45 111.3(2) . . ?
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 C2 1.908(3) . ?
Re1 C4 1.939(3) . ?
Re1 C3 1.997(3) . ?
Re1 C1 1.997(2) . ?
Re1 Cl1 2.5264(5) . ?
Re1 P1 2.5371(6) . ?
Re2 C8 1.915(3) . ?
Re2 C6 1.960(3) . ?
Re2 C7 1.990(2) . ?
Re2 C5 2.006(2) . ?
Re2 P2 2.5277(6) . ?
Re2 Cl1 2.5285(7) . ?
P1 C9 1.855(2) . ?
P1 C21 1.857(3) . ?
P1 C15 1.9283(13) . ?
P2 C27 1.848(2) . ?
P2 C39 1.861(3) . ?
P2 C33 1.866(3) . ?
P2 C27' 2.038(13) . ?
O1 C1 1.116(3) . ?
O2 C2 1.139(3) . ?
O3 C3 1.146(3) . ?
O4 C4 1.142(3) . ?
O5 C5 1.129(3) . ?
O6 C6 1.114(3) . ?
O7 C7 1.130(3) . ?
O8 C8 1.134(4) . ?
C9 C14 1.453(3) . ?
C9 C10 1.508(4) . ?
C10 C11 1.535(4) . ?
C11 C12 1.481(4) . ?
C12 C13 1.497(4) . ?
C13 C14 1.474(3) . ?
C15 C16 1.39 . ?
C15 C20 1.499(4) . ?
C15 C20' 1.71(2) . ?
C16 C17 1.478(3) . ?
C17 C18 1.490(5) . ?
C18 C19 1.511(5) . ?
C19 C20 1.558(4) . ?
C19 C20' 1.64(2) . ?
C20 C20' 0.68(2) . ?
C21 C22 1.542(3) . ?
C21 C26 1.548(4) . ?
C22 C23 1.582(4) . ?
C23 C24 1.494(5) . ?
C24 C25 1.508(4) . ?
C25 C26 1.541(4) . ?
C27 C27' 0.58(2) . ?
C27 C28 1.533(4) . ?
C27 C32 1.579(4) . ?
C27' C32 1.031(14) . ?
C27' C28 1.94(2) . ?
C28 C29 1.543(4) . ?
C29 C30 1.512(5) . ?
C30 C31 1.504(5) . ?
C31 C32 1.545(4) . ?
C33 C38' 1.514(4) . ?
C33 C34 1.518(4) . ?
C33 C38 1.549(8) . ?
C34 C35 1.495(4) . ?
C35 C36 1.434(4) . ?
C36 C37 1.529(5) . ?
C37 C38 1.591(9) . ?
C37 C38' 1.621(5) . ?
C38 C38' 0.517(9) . ?
C39 C40 1.515(3) . ?
C39 C44 1.519(4) . ?
C40 C41 1.510(5) . ?
C41 C42 1.457(5) . ?
C42 C43 1.512(4) . ?
C43 C44 1.488(4) . ?
C45 C50 1.396(3) . ?
C45 C46 1.397(3) . ?
C45 B1 1.646(3) . ?
C46 C47 1.386(3) . ?
C47 C48 1.371(4) . ?
C47 C47A 1.481(3) . ?
C48 C49 1.391(3) . ?
C49 C50 1.399(3) . ?
C49 C49A 1.469(4) . ?
C51 C52 1.385(3) . ?
C51 C56 1.403(3) . ?
C51 B1 1.626(3) . ?
C52 C53 1.411(3) . ?
C53 C54 1.368(4) . ?
C53 C53A 1.464(4) . ?
C54 C55 1.398(4) . ?
C55 C56 1.371(3) . ?
C55 C55A 1.482(4) . ?
C57 C58 1.386(3) . ?
C57 C62 1.405(3) . ?
C57 B1 1.644(4) . ?
C58 C59 1.404(4) . ?
C59 C60 1.370(3) . ?
C59 C59A 1.495(4) . ?
C60 C61 1.380(3) . ?
C61 C62 1.375(4) . ?
C61 C61A 1.473(3) . ?
C63 C68 1.380(3) . ?
C63 C64 1.396(3) . ?
C63 B1 1.637(3) . ?
C64 C65 1.390(3) . ?
C65 C66 1.376(3) . ?
C65 C65A 1.494(4) . ?
C66 C67 1.375(3) . ?
C67 C68 1.385(3) . ?
C67 C67A 1.506(3) . ?
C47A F2' 1.294(6) . ?
C47A F1' 1.315(4) . ?
C47A F3' 1.323(4) . ?
C47A F3 1.334(5) . ?
C47A F1 1.350(3) . ?
C47A F2 1.355(4) . ?
C49A F5' 1.300(4) . ?
C49A F4 1.316(5) . ?
C49A F4' 1.316(5) . ?
C49A F5 1.322(4) . ?
C49A F6' 1.342(5) . ?
C49A F6 1.355(5) . ?
C53A F7 1.310(4) . ?
C53A F9 1.313(3) . ?
C53A F7' 1.323(4) . ?
C53A F8 1.338(4) . ?
C55A F10' 1.279(4) . ?
C55A F11' 1.304(5) . ?
C55A F12 1.327(5) . ?
C55A F10 1.332(4) . ?
C55A F11 1.363(5) . ?
C55A F12' 1.372(4) . ?
C59A F13' 1.254(6) . ?
C59A F15' 1.310(6) . ?
C59A F14 1.316(5) . ?
C59A F15 1.324(6) . ?
C59A F14' 1.336(6) . ?
C59A F13 1.340(4) . ?
C61A F16 1.326(3) . ?
C61A F17 1.337(3) . ?
C61A F18 1.342(3) . ?
C65A F19 1.246(4) . ?
C65A F20 1.285(5) . ?
C65A F19' 1.339(6) . ?
C65A F21' 1.357(7) . ?
C65A F21 1.368(5) . ?
C65A F20' 1.381(5) . ?
C67A F24' 1.212(5) . ?
C67A F23B 1.241(5) . ?
C67A F22 1.291(4) . ?
C67A F23A 1.380(5) . ?
C67A F24 1.462(5) . ?
C67A F23C 1.511(7) . ?
F1 F1' 0.888(5) . ?
F1 F2 1.742(4) . ?
F1' F3 1.415(5) . ?
F2 F2' 0.947(5) . ?
F2' F3' 1.200(6) . ?
F3 F3' 1.020(6) . ?
F4 F4' 1.124(5) . ?
F4 F5' 1.274(5) . ?
F4' F6' 1.309(5) . ?
F5 F6 1.131(6) . ?
F5 F5' 1.243(5) . ?
F6 F6' 1.173(5) . ?
F7 F7' 0.739(5) . ?
F10 F10' 0.971(5) . ?
F10 F11 1.688(4) . ?
F10' F12' 1.261(6) . ?
F11 F11' 0.896(6) . ?
F11' F12 1.420(5) . ?
F12 F12' 1.034(5) . ?
F13 F13' 1.095(7) . ?
F13 F15 1.616(5) . ?
F13' F14 1.084(6) . ?
F14 F14' 1.281(6) . ?
F14' F15' 1.162(7) . ?
F15 F15' 1.028(5) . ?
F19 F19' 0.861(5) . ?
F19 F21 1.334(6) . ?
F19' F20' 1.711(6) . ?
F20 F20' 1.049(7) . ?
F20 F21' 1.161(6) . ?
F21 F21' 1.219(6) . ?
F23A F23B 0.782(6) . ?
F23B F23C 1.094(8) . ?
F23B F24' 1.499(7) . ?
F23C F24' 0.907(7) . ?
F24 F24' 0.887(6) . ?
