#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:14:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179318 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/15/4321599.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_4321599
loop_
_publ_author_name
'Daniel Neuman'
'Patrina Paraskevopoulou'
'Nikos Psaroudakis'
'Konstantinos Mertis'
'Richard J. Staples'
'Pericles Stavropoulos'
_publ_section_title
;
 Structural and Functional Characteristics of Rhenium Clusters Derived
 from Redox Chemistry of the Triangular [ReIII3(μ-Cl)3] Core Unit
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5530
_journal_page_last               5537
_journal_paper_doi               10.1021/ic000449t
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety
;
[(C~6~H~5~)~4~P]~2~[Re~3~(\m-Cl)~3~Cl~7~(CH~3~CONH)].CH~3~CN 
;
_chemical_formula_sum            'C52 H47 Cl10 N2 O P2 Re3'
_chemical_formula_weight         1690.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.790(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5845(3)
_cell_length_b                   9.2498(1)
_cell_length_c                   27.0072(2)
_cell_measurement_reflns_used    252
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      19.68
_cell_measurement_theta_min      2.79
_cell_volume                     5479.24(10)
_computing_cell_refinement       'SMART (Bruker, V4.050, 1995)'
_computing_data_collection       'ASTRO (Bruker, V4.050, 1995)'
_computing_data_reduction        'SAINT (Bruker, V5.A06, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998, ver 5.10)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_method       'ω, 0.3 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35691
_diffrn_reflns_theta_full        27.73
_diffrn_reflns_theta_max         27.73
_diffrn_reflns_theta_min         0.93
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.198
_exptl_absorpt_correction_T_max  0.9350
_exptl_absorpt_correction_T_min  0.7036
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.103
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0031P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                7768
_reflns_number_total             11666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000449t_7.cif
_cod_data_source_block           Compound_8
_cod_original_cell_volume        5479.2(1)
_cod_database_code               4321599
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.226266(11) 0.61987(2) 0.471401(9) 0.02459(6) Uani 1 1 d . . .
Re2 Re 0.233650(11) 0.53076(3) 0.557932(10) 0.03071(7) Uani 1 1 d . . .
Re3 Re 0.306651(11) 0.71327(2) 0.541840(9) 0.02829(7) Uani 1 1 d . . .
Cl1 Cl 0.15228(7) 0.45201(16) 0.48857(6) 0.0389(4) Uani 1 1 d . . .
Cl2 Cl 0.31559(7) 0.61450(18) 0.62554(6) 0.0439(4) Uani 1 1 d . . .
Cl3 Cl 0.29945(7) 0.78937(15) 0.45543(6) 0.0333(4) Uani 1 1 d . . .
Cl4 Cl 0.19098(7) 0.59115(14) 0.37727(6) 0.0355(4) Uani 1 1 d . . .
Cl5 Cl 0.15386(7) 0.79777(16) 0.46407(6) 0.0449(4) Uani 1 1 d . . .
Cl6 Cl 0.20767(8) 0.33762(17) 0.61291(7) 0.0535(5) Uani 1 1 d . . .
Cl7 Cl 0.16709(8) 0.67480(17) 0.58783(7) 0.0500(5) Uani 1 1 d . . .
Cl8 Cl 0.38698(7) 0.56140(15) 0.53378(6) 0.0385(4) Uani 1 1 d . . .
Cl9 Cl 0.39508(7) 0.88269(16) 0.57376(6) 0.0406(4) Uani 1 1 d . . .
Cl10 Cl 0.25469(8) 0.91658(16) 0.55962(7) 0.0550(5) Uani 1 1 d . . .
O1 O 0.27333(17) 0.4398(4) 0.45901(15) 0.0337(10) Uani 1 1 d . . .
N1 N 0.2794(2) 0.3595(5) 0.53818(18) 0.0347(13) Uani 1 1 d . . .
H1A H 0.2924 0.2938 0.5612 0.042 Uiso 1 1 calc R . .
C1 C 0.2905(3) 0.3411(6) 0.4937(3) 0.0362(16) Uani 1 1 d . . .
C2 C 0.3190(3) 0.2058(6) 0.4794(3) 0.0498(19) Uani 1 1 d . . .
H2A H 0.3296 0.1422 0.5088 0.075 Uiso 1 1 calc R . .
H2B H 0.3556 0.2303 0.4683 0.075 Uiso 1 1 calc R . .
H2C H 0.2904 0.1572 0.4520 0.075 Uiso 1 1 calc R . .
P1 P 0.01097(7) 1.22234(16) 0.36415(6) 0.0297(4) Uani 1 1 d . . .
C10 C -0.0060(3) 1.4083(5) 0.3458(2) 0.0296(15) Uani 1 1 d . . .
C11 C -0.0582(3) 1.4461(6) 0.3105(3) 0.0426(18) Uani 1 1 d . . .
H11A H -0.0851 1.3740 0.2941 0.051 Uiso 1 1 calc R . .
C12 C -0.0712(3) 1.5909(6) 0.2991(3) 0.051(2) Uani 1 1 d . . .
H12A H -0.1069 1.6171 0.2749 0.061 Uiso 1 1 calc R . .
C13 C -0.0317(3) 1.6947(6) 0.3231(2) 0.0427(18) Uani 1 1 d . . .
H13A H -0.0404 1.7925 0.3151 0.051 Uiso 1 1 calc R . .
C14 C 0.0195(3) 1.6601(6) 0.3582(2) 0.0399(17) Uani 1 1 d . . .
H14A H 0.0461 1.7332 0.3743 0.048 Uiso 1 1 calc R . .
C15 C 0.0328(3) 1.5157(6) 0.3706(2) 0.0379(16) Uani 1 1 d . . .
H15A H 0.0680 1.4911 0.3956 0.046 Uiso 1 1 calc R . .
C20 C -0.0518(3) 1.1142(6) 0.3317(2) 0.0274(14) Uani 1 1 d . . .
C21 C -0.0938(3) 1.0601(6) 0.3575(3) 0.0407(17) Uani 1 1 d . . .
H21A H -0.0876 1.0748 0.3928 0.049 Uiso 1 1 calc R . .
C22 C -0.1449(3) 0.9845(6) 0.3311(3) 0.0501(19) Uani 1 1 d . . .
H22A H -0.1732 0.9483 0.3484 0.060 Uiso 1 1 calc R . .
C23 C -0.1536(3) 0.9632(6) 0.2799(3) 0.053(2) Uani 1 1 d . . .
H23A H -0.1879 0.9117 0.2619 0.063 Uiso 1 1 calc R . .
C24 C -0.1119(3) 1.0174(7) 0.2543(3) 0.0509(19) Uani 1 1 d . . .
H24A H -0.1184 1.0021 0.2190 0.061 Uiso 1 1 calc R . .
C25 C -0.0615(3) 1.0925(6) 0.2794(2) 0.0400(17) Uani 1 1 d . . .
H25A H -0.0338 1.1291 0.2615 0.048 Uiso 1 1 calc R . .
C30 C 0.0244(3) 1.2109(6) 0.4322(2) 0.0294(14) Uani 1 1 d . . .
C31 C 0.0698(3) 1.1207(6) 0.4595(2) 0.0432(18) Uani 1 1 d . . .
H31A H 0.0925 1.0627 0.4422 0.052 Uiso 1 1 calc R . .
C32 C 0.0813(3) 1.1166(7) 0.5115(3) 0.058(2) Uani 1 1 d . . .
H32A H 0.1119 1.0552 0.5300 0.070 Uiso 1 1 calc R . .
C33 C 0.0480(3) 1.2028(7) 0.5372(3) 0.055(2) Uani 1 1 d . . .
H33A H 0.0567 1.2016 0.5730 0.065 Uiso 1 1 calc R . .
C34 C 0.0023(3) 1.2898(7) 0.5103(3) 0.0465(18) Uani 1 1 d . . .
H34A H -0.0210 1.3456 0.5277 0.056 Uiso 1 1 calc R . .
C35 C -0.0093(3) 1.2956(6) 0.4583(2) 0.0377(16) Uani 1 1 d . . .
H35A H -0.0401 1.3569 0.4400 0.045 Uiso 1 1 calc R . .
C40 C 0.0786(3) 1.1581(5) 0.3477(2) 0.0281(14) Uani 1 1 d . . .
C41 C 0.1287(3) 1.2467(6) 0.3536(3) 0.0476(19) Uani 1 1 d . . .
H41A H 0.1258 1.3457 0.3606 0.057 Uiso 1 1 calc R . .
C42 C 0.1823(3) 1.1892(8) 0.3490(3) 0.063(2) Uani 1 1 d . . .
H42A H 0.2163 1.2506 0.3525 0.075 Uiso 1 1 calc R . .
C43 C 0.1892(3) 1.0458(7) 0.3395(3) 0.053(2) Uani 1 1 d . . .
H43A H 0.2274 1.0086 0.3377 0.064 Uiso 1 1 calc R . .
C44 C 0.1392(3) 0.9577(7) 0.3326(3) 0.054(2) Uani 1 1 d . . .
H44A H 0.1425 0.8592 0.3252 0.065 Uiso 1 1 calc R . .
C45 C 0.0846(3) 1.0136(6) 0.3368(2) 0.0415(17) Uani 1 1 d . . .
H45A H 0.0504 0.9526 0.3321 0.050 Uiso 1 1 calc R . .
P2 P 0.41230(7) 1.04313(15) 0.32648(6) 0.0240(4) Uani 1 1 d . . .
C50 C 0.4016(3) 1.2153(5) 0.3538(2) 0.0225(13) Uani 1 1 d . . .
C51 C 0.3465(3) 1.2882(6) 0.3417(2) 0.0309(15) Uani 1 1 d . . .
H51A H 0.3131 1.2488 0.3179 0.037 Uiso 1 1 calc R . .
C52 C 0.3408(3) 1.4211(5) 0.3650(2) 0.0343(16) Uani 1 1 d . . .
H52A H 0.3031 1.4697 0.3575 0.041 Uiso 1 1 calc R . .
C53 C 0.3898(3) 1.4801(6) 0.3987(2) 0.0309(15) Uani 1 1 d . . .
H53A H 0.3858 1.5701 0.4138 0.037 Uiso 1 1 calc R . .
C54 C 0.4445(3) 1.4094(5) 0.4106(2) 0.0286(15) Uani 1 1 d . . .
H54A H 0.4779 1.4509 0.4338 0.034 Uiso 1 1 calc R . .
C55 C 0.4508(3) 1.2762(6) 0.3886(2) 0.0291(14) Uani 1 1 d . . .
H55A H 0.4883 1.2271 0.3973 0.035 Uiso 1 1 calc R . .
C60 C 0.4514(2) 0.9323(5) 0.3779(2) 0.0227(13) Uani 1 1 d . . .
C61 C 0.4352(3) 0.9341(5) 0.4244(2) 0.0290(15) Uani 1 1 d . . .
H61A H 0.4038 0.9955 0.4292 0.035 Uiso 1 1 calc R . .
C62 C 0.4651(3) 0.8459(6) 0.4636(2) 0.0357(16) Uani 1 1 d . . .
H62A H 0.4544 0.8480 0.4951 0.043 Uiso 1 1 calc R . .
C63 C 0.5102(3) 0.7556(6) 0.4567(2) 0.0353(16) Uani 1 1 d . . .
H63A H 0.5306 0.6963 0.4837 0.042 Uiso 1 1 calc R . .
C64 C 0.5261(3) 0.7502(6) 0.4107(2) 0.0384(17) Uani 1 1 d . . .
H64A H 0.5570 0.6871 0.4062 0.046 Uiso 1 1 calc R . .
C65 C 0.4968(3) 0.8372(5) 0.3711(2) 0.0276(14) Uani 1 1 d . . .
H65A H 0.5073 0.8326 0.3395 0.033 Uiso 1 1 calc R . .
C70 C 0.3413(3) 0.9620(5) 0.2952(2) 0.0252(14) Uani 1 1 d . . .
C71 C 0.3265(3) 0.8260(6) 0.3110(2) 0.0355(16) Uani 1 1 d . . .
H71A H 0.3516 0.7812 0.3396 0.043 Uiso 1 1 calc R . .
C72 C 0.2738(3) 0.7573(6) 0.2837(3) 0.0479(19) Uani 1 1 d . . .
H72A H 0.2638 0.6652 0.2939 0.058 Uiso 1 1 calc R . .
C73 C 0.2367(3) 0.8220(6) 0.2425(3) 0.0443(18) Uani 1 1 d . . .
H73A H 0.2015 0.7742 0.2244 0.053 Uiso 1 1 calc R . .
C74 C 0.2506(3) 0.9564(6) 0.2273(2) 0.0364(16) Uani 1 1 d . . .
H74A H 0.2246 1.0013 0.1991 0.044 Uiso 1 1 calc R . .
C75 C 0.3022(3) 1.0254(6) 0.2533(2) 0.0322(15) Uani 1 1 d . . .
H75A H 0.3115 1.1176 0.2425 0.039 Uiso 1 1 calc R . .
C80 C 0.4587(3) 1.0570(5) 0.2807(2) 0.0256(14) Uani 1 1 d . . .
C81 C 0.4395(3) 0.9995(5) 0.2325(2) 0.0333(15) Uani 1 1 d . . .
H81A H 0.4003 0.9590 0.2218 0.040 Uiso 1 1 calc R . .
C82 C 0.4786(3) 1.0020(6) 0.1998(3) 0.0458(18) Uani 1 1 d . . .
H82A H 0.4652 0.9656 0.1666 0.055 Uiso 1 1 calc R . .
C83 C 0.5366(3) 1.0573(6) 0.2157(3) 0.0439(18) Uani 1 1 d . . .
H83A H 0.5633 1.0549 0.1937 0.053 Uiso 1 1 calc R . .
C84 C 0.5554(3) 1.1153(6) 0.2631(3) 0.0399(17) Uani 1 1 d . . .
H84A H 0.5948 1.1548 0.2737 0.048 Uiso 1 1 calc R . .
C85 C 0.5163(3) 1.1164(6) 0.2962(2) 0.0325(15) Uani 1 1 d . . .
H85A H 0.5292 1.1575 0.3288 0.039 Uiso 1 1 calc R . .
N1S N 0.2996(3) 1.4226(7) 0.2270(3) 0.074(2) Uani 1 1 d . . .
C2S C 0.3219(4) 1.3912(8) 0.1966(4) 0.062(2) Uani 1 1 d . . .
C1S C 0.3505(3) 1.3412(8) 0.1562(3) 0.083(3) Uani 1 1 d . . .
H1SA H 0.3430 1.2390 0.1551 0.100 Uiso 1 1 d R . .
H1SB H 0.3931 1.3514 0.1719 0.100 Uiso 1 1 d R . .
H1SC H 0.3482 1.3648 0.1212 0.100 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Re1 Cl5 163.12(12) . . ?
O1 Re1 Cl3 95.51(11) . . ?
Cl5 Re1 Cl3 91.33(5) . . ?
O1 Re1 Cl1 85.28(11) . . ?
Cl5 Re1 Cl1 88.05(6) . . ?
Cl3 Re1 Cl1 179.03(5) . . ?
O1 Re1 Re2 87.83(11) . . ?
Cl5 Re1 Re2 102.06(4) . . ?
Cl3 Re1 Re2 120.05(4) . . ?
Cl1 Re1 Re2 59.38(4) . . ?
O1 Re1 Re3 95.53(11) . . ?
Cl5 Re1 Re3 101.23(4) . . ?
Cl3 Re1 Re3 59.55(4) . . ?
Cl1 Re1 Re3 119.84(4) . . ?
Re2 Re1 Re3 60.549(10) . . ?
O1 Re1 Cl4 78.38(12) . . ?
Cl5 Re1 Cl4 86.58(5) . . ?
Cl3 Re1 Cl4 87.28(5) . . ?
Cl1 Re1 Cl4 93.43(5) . . ?
Re2 Re1 Cl4 150.65(3) . . ?
Re3 Re1 Cl4 145.79(4) . . ?
N1 Re2 Cl7 164.22(13) . . ?
N1 Re2 Cl2 95.94(14) . . ?
Cl7 Re2 Cl2 89.76(6) . . ?
N1 Re2 Cl1 84.32(14) . . ?
Cl7 Re2 Cl1 90.40(6) . . ?
Cl2 Re2 Cl1 178.34(5) . . ?
N1 Re2 Re1 86.27(13) . . ?
Cl7 Re2 Re1 103.85(5) . . ?
Cl2 Re2 Re1 118.90(4) . . ?
Cl1 Re2 Re1 59.47(4) . . ?
N1 Re2 Re3 94.84(13) . . ?
Cl7 Re2 Re3 100.71(4) . . ?
Cl2 Re2 Re3 59.11(4) . . ?
Cl1 Re2 Re3 119.24(4) . . ?
Re1 Re2 Re3 59.856(10) . . ?
N1 Re2 Cl6 78.65(13) . . ?
Cl7 Re2 Cl6 86.52(6) . . ?
Cl2 Re2 Cl6 91.52(6) . . ?
Cl1 Re2 Cl6 90.13(6) . . ?
Re1 Re2 Cl6 147.40(4) . . ?
Re3 Re2 Cl6 149.38(5) . . ?
Cl10 Re3 Cl8 160.51(6) . . ?
Cl10 Re3 Cl2 92.67(6) . . ?
Cl8 Re3 Cl2 88.06(6) . . ?
Cl10 Re3 Cl3 92.46(6) . . ?
Cl8 Re3 Cl3 87.71(5) . . ?
Cl2 Re3 Cl3 174.55(5) . . ?
Cl10 Re3 Re1 97.37(5) . . ?
Cl8 Re3 Re1 99.38(4) . . ?
Cl2 Re3 Re1 118.47(4) . . ?
Cl3 Re3 Re1 58.95(4) . . ?
Cl10 Re3 Re2 97.21(4) . . ?
Cl8 Re3 Re2 99.82(4) . . ?
Cl2 Re3 Re2 58.95(4) . . ?
Cl3 Re3 Re2 118.50(4) . . ?
Re1 Re3 Re2 59.595(10) . . ?
Cl10 Re3 Cl9 79.90(6) . . ?
Cl8 Re3 Cl9 80.62(5) . . ?
Cl2 Re3 Cl9 91.87(5) . . ?
Cl3 Re3 Cl9 90.84(5) . . ?
Re1 Re3 Cl9 149.66(4) . . ?
Re2 Re3 Cl9 150.65(4) . . ?
Re2 Cl1 Re1 61.15(4) . . ?
Re2 Cl2 Re3 61.94(4) . . ?
Re1 Cl3 Re3 61.50(3) . . ?
C1 O1 Re1 122.1(4) . . ?
C1 N1 Re2 124.7(4) . . ?
N1 C1 O1 119.0(5) . . ?
N1 C1 C2 122.5(6) . . ?
O1 C1 C2 118.3(6) . . ?
C20 P1 C40 108.5(3) . . ?
C20 P1 C30 113.0(3) . . ?
C40 P1 C30 106.8(3) . . ?
C20 P1 C10 107.9(3) . . ?
C40 P1 C10 112.7(3) . . ?
C30 P1 C10 108.1(3) . . ?
C11 C10 C15 119.5(5) . . ?
C11 C10 P1 121.6(5) . . ?
C15 C10 P1 118.8(5) . . ?
C10 C11 C12 120.0(6) . . ?
C13 C12 C11 119.5(6) . . ?
C14 C13 C12 121.4(6) . . ?
C13 C14 C15 119.8(6) . . ?
C10 C15 C14 119.7(6) . . ?
C21 C20 C25 119.5(6) . . ?
C21 C20 P1 120.7(5) . . ?
C25 C20 P1 119.6(4) . . ?
C20 C21 C22 120.2(6) . . ?
C23 C22 C21 119.7(7) . . ?
C22 C23 C24 120.0(7) . . ?
C25 C24 C23 121.3(7) . . ?
C24 C25 C20 119.2(6) . . ?
C31 C30 C35 119.5(6) . . ?
C31 C30 P1 120.2(4) . . ?
C35 C30 P1 120.3(5) . . ?
C32 C31 C30 119.9(6) . . ?
C31 C32 C33 120.2(6) . . ?
C34 C33 C32 120.1(6) . . ?
C35 C34 C33 120.2(6) . . ?
C34 C35 C30 120.2(6) . . ?
C41 C40 C45 118.8(6) . . ?
C41 C40 P1 120.1(4) . . ?
C45 C40 P1 120.4(5) . . ?
C42 C41 C40 119.0(6) . . ?
C41 C42 C43 122.8(7) . . ?
C44 C43 C42 118.4(6) . . ?
C45 C44 C43 119.7(6) . . ?
C44 C45 C40 121.3(6) . . ?
C60 P2 C50 106.3(3) . . ?
C60 P2 C70 110.4(2) . . ?
C50 P2 C70 111.9(3) . . ?
C60 P2 C80 108.2(3) . . ?
C50 P2 C80 112.0(2) . . ?
C70 P2 C80 107.9(3) . . ?
C55 C50 C51 119.3(5) . . ?
C55 C50 P2 118.2(4) . . ?
C51 C50 P2 122.4(4) . . ?
C50 C51 C52 119.7(6) . . ?
C53 C52 C51 120.1(6) . . ?
C52 C53 C54 120.5(5) . . ?
C53 C54 C55 120.2(6) . . ?
C50 C55 C54 120.1(5) . . ?
C65 C60 C61 119.1(5) . . ?
C65 C60 P2 120.2(4) . . ?
C61 C60 P2 120.5(4) . . ?
C62 C61 C60 119.9(5) . . ?
C63 C62 C61 120.3(6) . . ?
C64 C63 C62 120.7(6) . . ?
C63 C64 C65 120.0(6) . . ?
C64 C65 C60 119.9(5) . . ?
C75 C70 C71 118.5(5) . . ?
C75 C70 P2 122.1(4) . . ?
C71 C70 P2 119.2(5) . . ?
C70 C71 C72 119.1(6) . . ?
C73 C72 C71 120.8(6) . . ?
C74 C73 C72 120.3(6) . . ?
C73 C74 C75 119.9(6) . . ?
C74 C75 C70 121.3(5) . . ?
C85 C80 C81 120.0(5) . . ?
C85 C80 P2 118.8(4) . . ?
C81 C80 P2 121.0(5) . . ?
C82 C81 C80 119.3(6) . . ?
C81 C82 C83 120.8(6) . . ?
C84 C83 C82 119.9(6) . . ?
C83 C84 C85 120.1(6) . . ?
C80 C85 C84 119.8(6) . . ?
N1S C2S C1S 176.9(9) . . ?
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 O1 2.046(3) . ?
Re1 Cl5 2.2950(15) . ?
Re1 Cl3 2.3908(14) . ?
Re1 Cl1 2.4056(15) . ?
Re1 Re2 2.4460(3) . ?
Re1 Re3 2.4525(3) . ?
Re1 Cl4 2.4906(15) . ?
Re2 N1 2.030(4) . ?
Re2 Cl7 2.2946(16) . ?
Re2 Cl2 2.3973(16) . ?
Re2 Cl1 2.4033(16) . ?
Re2 Re3 2.4695(3) . ?
Re2 Cl6 2.4812(16) . ?
Re3 Cl10 2.3266(16) . ?
Re3 Cl8 2.3452(15) . ?
Re3 Cl2 2.4015(15) . ?
Re3 Cl3 2.4056(15) . ?
Re3 Cl9 2.5232(15) . ?
O1 C1 1.299(6) . ?
N1 C1 1.296(7) . ?
C1 C2 1.499(7) . ?
P1 C20 1.784(6) . ?
P1 C40 1.790(6) . ?
P1 C30 1.792(6) . ?
P1 C10 1.806(5) . ?
C10 C11 1.373(8) . ?
C10 C15 1.386(7) . ?
C11 C12 1.390(7) . ?
C12 C13 1.366(8) . ?
C13 C14 1.346(8) . ?
C14 C15 1.392(7) . ?
C20 C21 1.397(7) . ?
C20 C25 1.392(7) . ?
C21 C22 1.391(8) . ?
C22 C23 1.363(9) . ?
C23 C24 1.388(9) . ?
C24 C25 1.367(8) . ?
C30 C31 1.389(8) . ?
C30 C35 1.394(7) . ?
C31 C32 1.369(8) . ?
C32 C33 1.389(8) . ?
C33 C34 1.372(8) . ?
C34 C35 1.367(8) . ?
C40 C41 1.375(7) . ?
C40 C45 1.383(7) . ?
C41 C42 1.356(8) . ?
C42 C43 1.367(8) . ?
C43 C44 1.369(8) . ?
C44 C45 1.367(8) . ?
P2 C60 1.782(5) . ?
P2 C50 1.795(5) . ?
P2 C70 1.789(6) . ?
P2 C80 1.805(5) . ?
C50 C55 1.391(7) . ?
C50 C51 1.385(7) . ?
C51 C52 1.401(7) . ?
C52 C53 1.368(8) . ?
C53 C54 1.367(7) . ?
C54 C55 1.390(7) . ?
C60 C65 1.396(7) . ?
C60 C61 1.391(7) . ?
C61 C62 1.378(7) . ?
C62 C63 1.364(7) . ?
C63 C64 1.374(8) . ?
C64 C65 1.374(7) . ?
C70 C75 1.388(7) . ?
C70 C71 1.395(7) . ?
C71 C72 1.393(8) . ?
C72 C73 1.362(8) . ?
C73 C74 1.368(7) . ?
C74 C75 1.367(7) . ?
C80 C85 1.382(7) . ?
C80 C81 1.378(7) . ?
C81 C82 1.388(7) . ?
C82 C83 1.378(8) . ?
C83 C84 1.361(8) . ?
C84 C85 1.396(7) . ?
N1S C2S 1.098(9) . ?
C2S C1S 1.470(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Re1 Re2 N1 -0.20(17) . . . . ?
Cl5 Re1 Re2 N1 166.00(14) . . . . ?
Cl3 Re1 Re2 N1 -95.31(14) . . . . ?
Cl1 Re1 Re2 N1 85.60(14) . . . . ?
Re3 Re1 Re2 N1 -97.79(13) . . . . ?
Cl4 Re1 Re2 N1 61.19(15) . . . . ?
O1 Re1 Re2 Cl7 -167.93(12) . . . . ?
Cl5 Re1 Re2 Cl7 -1.73(6) . . . . ?
Cl3 Re1 Re2 Cl7 96.96(6) . . . . ?
Cl1 Re1 Re2 Cl7 -82.12(6) . . . . ?
Re3 Re1 Re2 Cl7 94.48(5) . . . . ?
Cl4 Re1 Re2 Cl7 -106.53(9) . . . . ?
O1 Re1 Re2 Cl2 94.53(12) . . . . ?
Cl5 Re1 Re2 Cl2 -99.27(6) . . . . ?
Cl3 Re1 Re2 Cl2 -0.58(6) . . . . ?
Cl1 Re1 Re2 Cl2 -179.66(6) . . . . ?
Re3 Re1 Re2 Cl2 -3.06(5) . . . . ?
Cl4 Re1 Re2 Cl2 155.93(9) . . . . ?
O1 Re1 Re2 Cl1 -85.80(12) . . . . ?
Cl5 Re1 Re2 Cl1 80.40(6) . . . . ?
Cl3 Re1 Re2 Cl1 179.09(6) . . . . ?
Re3 Re1 Re2 Cl1 176.61(5) . . . . ?
Cl4 Re1 Re2 Cl1 -24.41(9) . . . . ?
O1 Re1 Re2 Re3 97.59(11) . . . . ?
Cl5 Re1 Re2 Re3 -96.21(4) . . . . ?
Cl3 Re1 Re2 Re3 2.48(4) . . . . ?
Cl1 Re1 Re2 Re3 -176.61(5) . . . . ?
Cl4 Re1 Re2 Re3 158.98(7) . . . . ?
O1 Re1 Re2 Cl6 -62.30(13) . . . . ?
Cl5 Re1 Re2 Cl6 103.90(9) . . . . ?
Cl3 Re1 Re2 Cl6 -157.41(9) . . . . ?
Cl1 Re1 Re2 Cl6 23.50(9) . . . . ?
Re3 Re1 Re2 Cl6 -159.89(8) . . . . ?
Cl4 Re1 Re2 Cl6 -0.90(11) . . . . ?
O1 Re1 Re3 Cl10 -178.41(11) . . . . ?
Cl5 Re1 Re3 Cl10 3.55(6) . . . . ?
Cl3 Re1 Re3 Cl10 88.43(6) . . . . ?
Cl1 Re1 Re3 Cl10 -90.69(6) . . . . ?
Re2 Re1 Re3 Cl10 -94.06(5) . . . . ?
Cl4 Re1 Re3 Cl10 104.16(7) . . . . ?
O1 Re1 Re3 Cl8 11.58(11) . . . . ?
Cl5 Re1 Re3 Cl8 -166.45(6) . . . . ?
Cl3 Re1 Re3 Cl8 -81.57(6) . . . . ?
Cl1 Re1 Re3 Cl8 99.31(6) . . . . ?
Re2 Re1 Re3 Cl8 95.94(4) . . . . ?
Cl4 Re1 Re3 Cl8 -65.84(7) . . . . ?
O1 Re1 Re3 Cl2 -81.32(11) . . . . ?
Cl5 Re1 Re3 Cl2 100.65(6) . . . . ?
Cl3 Re1 Re3 Cl2 -174.47(6) . . . . ?
Cl1 Re1 Re3 Cl2 6.41(6) . . . . ?
Re2 Re1 Re3 Cl2 3.04(5) . . . . ?
Cl4 Re1 Re3 Cl2 -158.74(7) . . . . ?
O1 Re1 Re3 Cl3 93.15(11) . . . . ?
Cl5 Re1 Re3 Cl3 -84.88(6) . . . . ?
Cl1 Re1 Re3 Cl3 -179.13(6) . . . . ?
Re2 Re1 Re3 Cl3 177.51(4) . . . . ?
Cl4 Re1 Re3 Cl3 15.72(7) . . . . ?
O1 Re1 Re3 Re2 -84.36(11) . . . . ?
Cl5 Re1 Re3 Re2 97.61(4) . . . . ?
Cl3 Re1 Re3 Re2 -177.51(4) . . . . ?
Cl1 Re1 Re3 Re2 3.37(4) . . . . ?
Cl4 Re1 Re3 Re2 -161.78(6) . . . . ?
O1 Re1 Re3 Cl9 99.01(13) . . . . ?
Cl5 Re1 Re3 Cl9 -79.03(8) . . . . ?
Cl3 Re1 Re3 Cl9 5.86(8) . . . . ?
Cl1 Re1 Re3 Cl9 -173.27(8) . . . . ?
Re2 Re1 Re3 Cl9 -176.64(7) . . . . ?
Cl4 Re1 Re3 Cl9 21.58(10) . . . . ?
N1 Re2 Re3 Cl10 177.19(15) . . . . ?
Cl7 Re2 Re3 Cl10 -5.55(7) . . . . ?
Cl2 Re2 Re3 Cl10 -88.77(7) . . . . ?
Cl1 Re2 Re3 Cl10 90.99(7) . . . . ?
Re1 Re2 Re3 Cl10 94.34(5) . . . . ?
Cl6 Re2 Re3 Cl10 -106.98(10) . . . . ?
N1 Re2 Re3 Cl8 -12.33(14) . . . . ?
Cl7 Re2 Re3 Cl8 164.93(6) . . . . ?
Cl2 Re2 Re3 Cl8 81.71(6) . . . . ?
Cl1 Re2 Re3 Cl8 -98.52(6) . . . . ?
Re1 Re2 Re3 Cl8 -95.18(4) . . . . ?
Cl6 Re2 Re3 Cl8 63.50(9) . . . . ?
N1 Re2 Re3 Cl2 -94.04(14) . . . . ?
Cl7 Re2 Re3 Cl2 83.22(6) . . . . ?
Cl1 Re2 Re3 Cl2 179.77(6) . . . . ?
Re1 Re2 Re3 Cl2 -176.88(5) . . . . ?
Cl6 Re2 Re3 Cl2 -18.21(9) . . . . ?
N1 Re2 Re3 Cl3 80.41(14) . . . . ?
Cl7 Re2 Re3 Cl3 -102.33(6) . . . . ?
Cl2 Re2 Re3 Cl3 174.45(6) . . . . ?
Cl1 Re2 Re3 Cl3 -5.78(6) . . . . ?
Re1 Re2 Re3 Cl3 -2.43(4) . . . . ?
Cl6 Re2 Re3 Cl3 156.24(9) . . . . ?
N1 Re2 Re3 Re1 82.84(14) . . . . ?
Cl7 Re2 Re3 Re1 -99.90(5) . . . . ?
Cl2 Re2 Re3 Re1 176.88(5) . . . . ?
Cl1 Re2 Re3 Re1 -3.35(4) . . . . ?
Cl6 Re2 Re3 Re1 158.67(8) . . . . ?
N1 Re2 Re3 Cl9 -100.62(16) . . . . ?
Cl7 Re2 Re3 Cl9 76.64(9) . . . . ?
Cl2 Re2 Re3 Cl9 -6.59(9) . . . . ?
Cl1 Re2 Re3 Cl9 173.18(8) . . . . ?
Re1 Re2 Re3 Cl9 176.53(7) . . . . ?
Cl6 Re2 Re3 Cl9 -24.80(11) . . . . ?
N1 Re2 Cl1 Re1 -89.01(13) . . . . ?
Cl7 Re2 Cl1 Re1 105.89(5) . . . . ?
Cl2 Re2 Cl1 Re1 10(2) . . . . ?
Re3 Re2 Cl1 Re1 3.36(4) . . . . ?
Cl6 Re2 Cl1 Re1 -167.59(5) . . . . ?
O1 Re1 Cl1 Re2 90.27(11) . . . . ?
Cl5 Re1 Cl1 Re2 -105.25(5) . . . . ?
Cl3 Re1 Cl1 Re2 -54(3) . . . . ?
Re3 Re1 Cl1 Re2 -3.41(5) . . . . ?
Cl4 Re1 Cl1 Re2 168.29(4) . . . . ?
N1 Re2 Cl2 Re3 92.09(13) . . . . ?
Cl7 Re2 Cl2 Re3 -102.65(5) . . . . ?
Cl1 Re2 Cl2 Re3 -7(2) . . . . ?
Re1 Re2 Cl2 Re3 3.08(5) . . . . ?
Cl6 Re2 Cl2 Re3 170.84(5) . . . . ?
Cl10 Re3 Cl2 Re2 96.81(5) . . . . ?
Cl8 Re3 Cl2 Re2 -102.68(5) . . . . ?
Cl3 Re3 Cl2 Re2 -63.5(6) . . . . ?
Re1 Re3 Cl2 Re2 -3.06(5) . . . . ?
Cl9 Re3 Cl2 Re2 176.78(4) . . . . ?
O1 Re1 Cl3 Re3 -93.18(11) . . . . ?
Cl5 Re1 Cl3 Re3 102.26(5) . . . . ?
Cl1 Re1 Cl3 Re3 51(3) . . . . ?
Re2 Re1 Cl3 Re3 -2.51(4) . . . . ?
Cl4 Re1 Cl3 Re3 -171.23(4) . . . . ?
Cl10 Re3 Cl3 Re1 -97.12(5) . . . . ?
Cl8 Re3 Cl3 Re1 102.38(4) . . . . ?
Cl2 Re3 Cl3 Re1 63.2(6) . . . . ?
Re2 Re3 Cl3 Re1 2.45(4) . . . . ?
Cl9 Re3 Cl3 Re1 -177.05(4) . . . . ?
Cl5 Re1 O1 C1 -125.1(5) . . . . ?
Cl3 Re1 O1 C1 121.4(4) . . . . ?
Cl1 Re1 O1 C1 -58.0(4) . . . . ?
Re2 Re1 O1 C1 1.4(4) . . . . ?
Re3 Re1 O1 C1 61.5(4) . . . . ?
Cl4 Re1 O1 C1 -152.5(4) . . . . ?
Cl7 Re2 N1 C1 129.7(5) . . . . ?
Cl2 Re2 N1 C1 -119.7(5) . . . . ?
Cl1 Re2 N1 C1 58.7(5) . . . . ?
Re1 Re2 N1 C1 -1.0(5) . . . . ?
Re3 Re2 N1 C1 -60.3(5) . . . . ?
Cl6 Re2 N1 C1 150.0(5) . . . . ?
Re2 N1 C1 O1 2.2(8) . . . . ?
Re2 N1 C1 C2 -173.8(4) . . . . ?
Re1 O1 C1 N1 -2.4(8) . . . . ?
Re1 O1 C1 C2 173.8(4) . . . . ?
C20 P1 C10 C11 -3.2(6) . . . . ?
C40 P1 C10 C11 116.6(6) . . . . ?
C30 P1 C10 C11 -125.7(6) . . . . ?
C20 P1 C10 C15 172.6(5) . . . . ?
C40 P1 C10 C15 -67.6(5) . . . . ?
C30 P1 C10 C15 50.1(5) . . . . ?
C15 C10 C11 C12 1.2(10) . . . . ?
P1 C10 C11 C12 177.0(5) . . . . ?
C10 C11 C12 C13 0.1(10) . . . . ?
C11 C12 C13 C14 -0.6(11) . . . . ?
C12 C13 C14 C15 -0.1(11) . . . . ?
C11 C10 C15 C14 -2.0(9) . . . . ?
P1 C10 C15 C14 -177.9(4) . . . . ?
C13 C14 C15 C10 1.5(9) . . . . ?
C40 P1 C20 C21 133.7(5) . . . . ?
C30 P1 C20 C21 15.6(6) . . . . ?
C10 P1 C20 C21 -103.8(5) . . . . ?
C40 P1 C20 C25 -51.1(5) . . . . ?
C30 P1 C20 C25 -169.2(4) . . . . ?
C10 P1 C20 C25 71.4(5) . . . . ?
C25 C20 C21 C22 0.3(9) . . . . ?
P1 C20 C21 C22 175.5(4) . . . . ?
C20 C21 C22 C23 0.1(9) . . . . ?
C21 C22 C23 C24 -0.3(10) . . . . ?
C22 C23 C24 C25 0.0(10) . . . . ?
C23 C24 C25 C20 0.4(9) . . . . ?
C21 C20 C25 C24 -0.6(9) . . . . ?
P1 C20 C25 C24 -175.8(4) . . . . ?
C20 P1 C30 C31 99.2(5) . . . . ?
C40 P1 C30 C31 -20.0(6) . . . . ?
C10 P1 C30 C31 -141.5(5) . . . . ?
C20 P1 C30 C35 -82.8(5) . . . . ?
C40 P1 C30 C35 158.0(5) . . . . ?
C10 P1 C30 C35 36.5(6) . . . . ?
C35 C30 C31 C32 -0.5(10) . . . . ?
P1 C30 C31 C32 177.6(5) . . . . ?
C30 C31 C32 C33 -0.3(11) . . . . ?
C31 C32 C33 C34 1.6(11) . . . . ?
C32 C33 C34 C35 -2.1(11) . . . . ?
C33 C34 C35 C30 1.3(10) . . . . ?
C31 C30 C35 C34 0.0(9) . . . . ?
P1 C30 C35 C34 -178.0(5) . . . . ?
C20 P1 C40 C41 159.1(5) . . . . ?
C30 P1 C40 C41 -78.9(5) . . . . ?
C10 P1 C40 C41 39.6(6) . . . . ?
C20 P1 C40 C45 -31.0(6) . . . . ?
C30 P1 C40 C45 91.1(5) . . . . ?
C10 P1 C40 C45 -150.5(5) . . . . ?
C45 C40 C41 C42 -0.8(10) . . . . ?
P1 C40 C41 C42 169.3(6) . . . . ?
C40 C41 C42 C43 -1.0(12) . . . . ?
C41 C42 C43 C44 2.2(12) . . . . ?
C42 C43 C44 C45 -1.7(11) . . . . ?
C43 C44 C45 C40 0.0(10) . . . . ?
C41 C40 C45 C44 1.3(10) . . . . ?
P1 C40 C45 C44 -168.8(5) . . . . ?
C60 P2 C50 C55 45.3(5) . . . . ?
C70 P2 C50 C55 165.9(4) . . . . ?
C80 P2 C50 C55 -72.7(5) . . . . ?
C60 P2 C50 C51 -134.2(5) . . . . ?
C70 P2 C50 C51 -13.5(5) . . . . ?
C80 P2 C50 C51 107.8(5) . . . . ?
C55 C50 C51 C52 -0.7(8) . . . . ?
P2 C50 C51 C52 178.8(4) . . . . ?
C50 C51 C52 C53 1.5(8) . . . . ?
C51 C52 C53 C54 -1.1(9) . . . . ?
C52 C53 C54 C55 -0.1(8) . . . . ?
C51 C50 C55 C54 -0.5(8) . . . . ?
P2 C50 C55 C54 180.0(4) . . . . ?
C53 C54 C55 C50 0.9(8) . . . . ?
C50 P2 C60 C65 -141.2(4) . . . . ?
C70 P2 C60 C65 97.1(5) . . . . ?
C80 P2 C60 C65 -20.8(5) . . . . ?
C50 P2 C60 C61 42.0(5) . . . . ?
C70 P2 C60 C61 -79.6(5) . . . . ?
C80 P2 C60 C61 162.4(4) . . . . ?
C65 C60 C61 C62 2.0(8) . . . . ?
P2 C60 C61 C62 178.8(4) . . . . ?
C60 C61 C62 C63 -0.7(8) . . . . ?
C61 C62 C63 C64 -0.5(9) . . . . ?
C62 C63 C64 C65 0.5(9) . . . . ?
C63 C64 C65 C60 0.8(8) . . . . ?
C61 C60 C65 C64 -2.1(8) . . . . ?
P2 C60 C65 C64 -178.9(4) . . . . ?
C60 P2 C70 C75 -179.1(5) . . . . ?
C50 P2 C70 C75 62.7(5) . . . . ?
C80 P2 C70 C75 -61.0(5) . . . . ?
C60 P2 C70 C71 -3.6(5) . . . . ?
C50 P2 C70 C71 -121.8(4) . . . . ?
C80 P2 C70 C71 114.5(5) . . . . ?
C75 C70 C71 C72 1.3(9) . . . . ?
P2 C70 C71 C72 -174.4(5) . . . . ?
C70 C71 C72 C73 -0.7(10) . . . . ?
C71 C72 C73 C74 -0.4(10) . . . . ?
C72 C73 C74 C75 0.8(10) . . . . ?
C73 C74 C75 C70 -0.2(9) . . . . ?
C71 C70 C75 C74 -0.9(9) . . . . ?
P2 C70 C75 C74 174.7(4) . . . . ?
C60 P2 C80 C85 -60.2(5) . . . . ?
C50 P2 C80 C85 56.6(5) . . . . ?
C70 P2 C80 C85 -179.8(4) . . . . ?
C60 P2 C80 C81 114.6(5) . . . . ?
C50 P2 C80 C81 -128.5(4) . . . . ?
C70 P2 C80 C81 -4.9(5) . . . . ?
C85 C80 C81 C82 0.0(8) . . . . ?
P2 C80 C81 C82 -174.8(4) . . . . ?
C80 C81 C82 C83 1.9(9) . . . . ?
C81 C82 C83 C84 -2.6(9) . . . . ?
C82 C83 C84 C85 1.3(9) . . . . ?
C81 C80 C85 C84 -1.3(8) . . . . ?
P2 C80 C85 C84 173.6(4) . . . . ?
C83 C84 C85 C80 0.7(9) . . . . ?
