 
data_s92
 
_audit_creation_method            SHELXL-97
_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'
 'O'  'O'   0.0106   0.0060
 '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'
 'P'  'P'   0.1023   0.0942
 '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'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    C2/c
_symmetry_space_group_name_hall   '-C 2yc'
 
loop_
 _symmetry_equiv_pos_as_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                    19.348(4)
_cell_length_b                    9.607(2)
_cell_length_c                    30.063(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  99.63(3)
_cell_angle_gamma                 90.00
_cell_volume                      5509(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unknown
_exptl_crystal_colour             unknown
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.853
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3008
_exptl_absorpt_coefficient_mu     6.508
_exptl_absorpt_correction_type    none

 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'
_diffrn_reflns_number             9991
_diffrn_reflns_av_R_equivalents   0.1084
_diffrn_reflns_av_sigmaI/netI     0.1120
_diffrn_reflns_limit_h_min        -21
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        34
_diffrn_reflns_theta_min          2.14
_diffrn_reflns_theta_max          24.87
_reflns_number_total              4014
_reflns_number_gt                 3065
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0608P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4014
_refine_ls_number_parameters      306
_refine_ls_number_restraints      18
_refine_ls_R_factor_all           0.0748
_refine_ls_R_factor_gt            0.0552
_refine_ls_wR_factor_ref          0.1386
_refine_ls_wR_factor_gt           0.1352
_refine_ls_goodness_of_fit_ref    1.097
_refine_ls_restrained_S_all       1.102
_refine_ls_shift/su_max           0.041
_refine_ls_shift/su_mean          0.003
 
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 0.232060(9) 0.85294(2) 0.146489(5) 0.02954(5) Uani 1 1 d . . .
Fe1 Fe 0.20968(3) 0.44708(7) 0.066542(19) 0.03004(18) Uani 1 1 d . . .
P1 P 0.12624(6) 0.70163(13) 0.12064(4) 0.0290(3) Uani 1 1 d . . .
P2 P 0.32365(6) 0.66510(14) 0.14239(4) 0.0314(3) Uani 1 1 d . . .
C1 C 0.3012(2) 0.5170(5) 0.10494(13) 0.0267(12) Uani 1 1 d . . .
C7 C 0.1154(2) 0.3547(6) 0.04081(15) 0.0474(16) Uani 1 1 d . . .
H7 H 0.1078 0.2607 0.0343 0.057 Uiso 1 1 calc R . .
C2 C 0.3056(2) 0.5119(5) 0.05755(14) 0.0388(15) Uani 1 1 d . . .
H2 H 0.3134 0.5874 0.0397 0.047 Uiso 1 1 calc R . .
C24 C 0.3030(2) 0.9908(5) 0.16608(16) 0.0481(17) Uani 1 1 d . . .
C9 C 0.1289(2) 0.5672(5) 0.07909(13) 0.0325(14) Uani 1 1 d . . .
C10 C 0.1421(2) 0.5882(5) 0.03348(13) 0.0332(14) Uani 1 1 d . . .
H10 H 0.1543 0.6717 0.0212 0.040 Uiso 1 1 calc R . .
C5 C 0.2842(3) 0.3765(5) 0.11637(15) 0.0463(17) Uani 1 1 d . . .
H5 H 0.2752 0.3483 0.1444 0.056 Uiso 1 1 calc R . .
C4 C 0.2832(3) 0.2903(6) 0.07953(19) 0.062(2) Uani 1 1 d . . .
H4 H 0.2756 0.1947 0.0783 0.075 Uiso 1 1 calc R . .
C6 C 0.1332(2) 0.4583(6) 0.01123(15) 0.0428(16) Uani 1 1 d . . .
H6 H 0.1382 0.4431 -0.0186 0.051 Uiso 1 1 calc R . .
C8 C 0.1117(2) 0.4223(6) 0.08237(15) 0.0425(15) Uani 1 1 d . . .
H8 H 0.0999 0.3794 0.1078 0.051 Uiso 1 1 calc R . .
C3 C 0.2965(3) 0.3791(6) 0.04361(17) 0.0566(18) Uani 1 1 d . . .
H3 H 0.2986 0.3488 0.0145 0.068 Uiso 1 1 calc R . .
Br1 Br 0.24478(3) 0.89798(6) 0.061938(16) 0.05106(16) Uani 1 1 d . . .
C13 C 0.0614(2) 0.6994(7) 0.19844(15) 0.0604(19) Uani 1 1 d . . .
H13A H 0.0327 0.6459 0.2153 0.091 Uiso 1 1 calc R . .
H13B H 0.0331 0.7677 0.1806 0.091 Uiso 1 1 calc R . .
H13C H 0.0978 0.7451 0.2189 0.091 Uiso 1 1 calc R . .
O2 O 0.3404(2) 1.0766(5) 0.17969(15) 0.0814(16) Uani 1 1 d . . .
O1 O 0.1327(2) 1.1004(5) 0.14509(15) 0.0865(17) Uani 1 1 d . . .
C14 C 0.0479(2) 0.8036(6) 0.09631(15) 0.0427(16) Uani 1 1 d . . .
H14 H 0.0392 0.8711 0.1192 0.051 Uiso 1 1 calc R . .
C12 C 0.1505(3) 0.5111(6) 0.19293(14) 0.0462(16) Uani 1 1 d . . .
H12A H 0.1822 0.5679 0.2132 0.069 Uiso 1 1 calc R . .
H12B H 0.1758 0.4639 0.1725 0.069 Uiso 1 1 calc R . .
H12C H 0.1290 0.4438 0.2099 0.069 Uiso 1 1 calc R . .
C21 C 0.4128(3) 0.4630(7) 0.19692(16) 0.060(2) Uani 1 1 d . . .
H21A H 0.4581 0.5062 0.2012 0.090 Uiso 1 1 calc R . .
H21B H 0.4050 0.4143 0.1686 0.090 Uiso 1 1 calc R . .
H21C H 0.4106 0.3985 0.2210 0.090 Uiso 1 1 calc R . .
C20 C 0.3566(3) 0.5742(8) 0.19677(15) 0.068(2) Uani 1 1 d . . .
H20 H 0.3159 0.5252 0.2046 0.082 Uiso 1 1 calc R . .
C11 C 0.0951(2) 0.6006(6) 0.16678(15) 0.0470(16) Uani 1 1 d . . .
H11 H 0.0580 0.5383 0.1523 0.056 Uiso 1 1 calc R . .
C22 C 0.3816(5) 0.6722(8) 0.2369(2) 0.127(3) Uani 1 1 d U . .
H22A H 0.4262 0.7114 0.2338 0.191 Uiso 1 1 calc R . .
H22B H 0.3861 0.6206 0.2645 0.191 Uiso 1 1 calc R . .
H22C H 0.3480 0.7456 0.2372 0.191 Uiso 1 1 calc R . .
C15 C 0.0564(3) 0.8864(6) 0.05376(16) 0.057(2) Uani 1 1 d . . .
H15A H 0.0218 0.9589 0.0489 0.086 Uiso 1 1 calc R . .
H15B H 0.0503 0.8251 0.0282 0.086 Uiso 1 1 calc R . .
H15C H 0.1024 0.9269 0.0577 0.086 Uiso 1 1 calc R . .
C18 C 0.4524(3) 0.6429(6) 0.10565(19) 0.093(3) Uani 1 1 d . . .
H18A H 0.4879 0.6960 0.0945 0.139 Uiso 1 1 calc R . .
H18B H 0.4302 0.5814 0.0824 0.139 Uiso 1 1 calc R . .
H18C H 0.4734 0.5894 0.1313 0.139 Uiso 1 1 calc R . .
C17 C 0.4007(3) 0.7364(7) 0.1187(2) 0.083(2) Uani 1 1 d D . .
H17 H 0.3828 0.7959 0.0929 0.100 Uiso 1 1 calc R . .
C23 C 0.1681(3) 1.0070(5) 0.14463(16) 0.0460(16) Uani 1 1 d . . .
C16 C -0.0198(3) 0.7097(7) 0.0849(2) 0.066(2) Uani 1 1 d . . .
H16A H -0.0282 0.6634 0.1118 0.099 Uiso 1 1 calc R . .
H16B H -0.0129 0.6417 0.0627 0.099 Uiso 1 1 calc R . .
H16C H -0.0594 0.7670 0.0733 0.099 Uiso 1 1 calc R . .
O3 O 0.22456(19) 0.8139(5) 0.24486(10) 0.0680(15) Uani 1 1 d . . .
C25 C 0.2273(2) 0.8253(5) 0.21049(16) 0.0435(16) Uani 1 1 d . . .
C19 C 0.4468(4) 0.8272(7) 0.1551(2) 0.252(3) Uani 1 1 d DU . .
H19A H 0.4211 0.8482 0.1789 0.378 Uiso 1 1 calc R . .
H19B H 0.4592 0.9122 0.1416 0.378 Uiso 1 1 calc R . .
H19C H 0.4887 0.7770 0.1672 0.378 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C24 1.927(5) . ?
Re1 C23 1.924(5) . ?
Re1 C25 1.960(5) . ?
Re1 P1 2.5252(13) . ?
Re1 P2 2.5465(13) . ?
Re1 Br1 2.6302(7) . ?
Fe1 C2 2.019(4) . ?
Fe1 C5 2.015(5) . ?
Fe1 C10 2.025(5) . ?
Fe1 C9 2.029(5) . ?
Fe1 C3 2.028(5) . ?
Fe1 C6 2.036(4) . ?
Fe1 C8 2.045(5) . ?
Fe1 C4 2.064(6) . ?
Fe1 C1 2.058(4) . ?
Fe1 C7 2.059(5) . ?
P1 C9 1.803(5) . ?
P1 C14 1.850(5) . ?
P1 C11 1.873(5) . ?
P2 C1 1.821(4) . ?
P2 C20 1.869(5) . ?
P2 C17 1.884(6) . ?
C1 C2 1.442(6) . ?
C1 C5 1.444(7) . ?
C7 C6 1.415(7) . ?
C7 C8 1.421(7) . ?
C7 H7 0.9300 . ?
C2 C3 1.346(8) . ?
C2 H2 0.9300 . ?
C24 O2 1.127(7) . ?
C9 C8 1.439(7) . ?
C9 C10 1.451(6) . ?
C10 C6 1.413(7) . ?
C10 H10 0.9300 . ?
C5 C4 1.381(7) . ?
C5 H5 0.9300 . ?
C4 C3 1.433(8) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C13 C11 1.562(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O1 C23 1.131(7) . ?
C14 C15 1.538(7) . ?
C14 C16 1.580(8) . ?
C14 H14 0.9800 . ?
C12 C11 1.490(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 C20 1.523(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 C22 1.542(9) . ?
C20 H20 0.9800 . ?
C11 H11 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 C17 1.448(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 C19 1.557(8) . ?
C17 H17 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O3 C25 1.049(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
 
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
C24 Re1 C23 84.4(2) . . ?
C24 Re1 C25 86.6(2) . . ?
C23 Re1 C25 89.9(2) . . ?
C24 Re1 P1 171.48(15) . . ?
C23 Re1 P1 87.09(16) . . ?
C25 Re1 P1 93.19(14) . . ?
C24 Re1 P2 92.05(15) . . ?
C23 Re1 P2 173.26(16) . . ?
C25 Re1 P2 95.65(15) . . ?
P1 Re1 P2 96.44(4) . . ?
C24 Re1 Br1 90.30(15) . . ?
C23 Re1 Br1 90.52(15) . . ?
C25 Re1 Br1 176.83(14) . . ?
P1 Re1 Br1 89.97(4) . . ?
P2 Re1 Br1 83.77(4) . . ?
C2 Fe1 C5 69.13(19) . . ?
C2 Fe1 C10 105.08(19) . . ?
C5 Fe1 C10 155.93(19) . . ?
C2 Fe1 C9 127.2(2) . . ?
C5 Fe1 C9 122.07(18) . . ?
C10 Fe1 C9 41.94(17) . . ?
C2 Fe1 C3 38.8(2) . . ?
C5 Fe1 C3 67.3(2) . . ?
C10 Fe1 C3 123.5(2) . . ?
C9 Fe1 C3 162.7(2) . . ?
C2 Fe1 C6 115.70(18) . . ?
C5 Fe1 C6 163.2(2) . . ?
C10 Fe1 C6 40.7(2) . . ?
C9 Fe1 C6 69.15(18) . . ?
C3 Fe1 C6 105.7(2) . . ?
C2 Fe1 C8 167.6(2) . . ?
C5 Fe1 C8 111.3(2) . . ?
C10 Fe1 C8 69.20(19) . . ?
C9 Fe1 C8 41.4(2) . . ?
C3 Fe1 C8 153.5(2) . . ?
C6 Fe1 C8 67.69(19) . . ?
C2 Fe1 C4 68.3(2) . . ?
C5 Fe1 C4 39.6(2) . . ?
C10 Fe1 C4 161.7(2) . . ?
C9 Fe1 C4 155.3(2) . . ?
C3 Fe1 C4 41.0(2) . . ?
C6 Fe1 C4 125.2(2) . . ?
C8 Fe1 C4 120.5(2) . . ?
C2 Fe1 C1 41.42(16) . . ?
C5 Fe1 C1 41.52(19) . . ?
C10 Fe1 C1 118.74(18) . . ?
C9 Fe1 C1 109.13(17) . . ?
C3 Fe1 C1 67.14(19) . . ?
C6 Fe1 C1 151.7(2) . . ?
C8 Fe1 C1 130.70(17) . . ?
C4 Fe1 C1 68.3(2) . . ?
C2 Fe1 C7 149.22(18) . . ?
C5 Fe1 C7 127.8(2) . . ?
C10 Fe1 C7 69.3(2) . . ?
C9 Fe1 C7 69.7(2) . . ?
C3 Fe1 C7 117.7(2) . . ?
C6 Fe1 C7 40.4(2) . . ?
C8 Fe1 C7 40.51(19) . . ?
C4 Fe1 C7 107.2(2) . . ?
C1 Fe1 C7 167.49(18) . . ?
C9 P1 C14 102.8(2) . . ?
C9 P1 C11 101.1(2) . . ?
C14 P1 C11 102.9(2) . . ?
C9 P1 Re1 120.67(15) . . ?
C14 P1 Re1 112.68(18) . . ?
C11 P1 Re1 114.51(15) . . ?
C1 P2 C20 100.8(3) . . ?
C1 P2 C17 99.9(2) . . ?
C20 P2 C17 108.9(3) . . ?
C1 P2 Re1 119.20(14) . . ?
C20 P2 Re1 115.29(19) . . ?
C17 P2 Re1 111.2(2) . . ?
C2 C1 C5 104.9(4) . . ?
C2 C1 P2 126.1(3) . . ?
C5 C1 P2 128.5(3) . . ?
C2 C1 Fe1 67.8(2) . . ?
C5 C1 Fe1 67.6(2) . . ?
P2 C1 Fe1 134.0(2) . . ?
C6 C7 C8 106.5(5) . . ?
C6 C7 Fe1 68.9(3) . . ?
C8 C7 Fe1 69.2(3) . . ?
C6 C7 H7 126.7 . . ?
C8 C7 H7 126.7 . . ?
Fe1 C7 H7 126.7 . . ?
C3 C2 C1 108.3(4) . . ?
C3 C2 Fe1 71.0(3) . . ?
C1 C2 Fe1 70.8(2) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 124.0 . . ?
O2 C24 Re1 173.8(5) . . ?
C8 C9 C10 106.2(4) . . ?
C8 C9 P1 127.7(3) . . ?
C10 C9 P1 125.8(4) . . ?
C8 C9 Fe1 69.9(3) . . ?
C10 C9 Fe1 68.9(3) . . ?
P1 C9 Fe1 130.4(2) . . ?
C6 C10 C9 107.3(4) . . ?
C6 C10 Fe1 70.0(3) . . ?
C9 C10 Fe1 69.2(3) . . ?
C6 C10 H10 126.3 . . ?
C9 C10 H10 126.3 . . ?
Fe1 C10 H10 126.0 . . ?
C4 C5 C1 110.0(4) . . ?
C4 C5 Fe1 72.2(3) . . ?
C1 C5 Fe1 70.9(2) . . ?
C4 C5 H5 125.0 . . ?
C1 C5 H5 125.0 . . ?
Fe1 C5 H5 123.6 . . ?
C5 C4 C3 105.5(5) . . ?
C5 C4 Fe1 68.3(3) . . ?
C3 C4 Fe1 68.2(3) . . ?
C5 C4 H4 127.2 . . ?
C3 C4 H4 127.2 . . ?
Fe1 C4 H4 127.8 . . ?
C10 C6 C7 110.3(4) . . ?
C10 C6 Fe1 69.2(2) . . ?
C7 C6 Fe1 70.7(3) . . ?
C10 C6 H6 124.8 . . ?
C7 C6 H6 124.8 . . ?
Fe1 C6 H6 126.9 . . ?
C7 C8 C9 109.6(4) . . ?
C7 C8 Fe1 70.3(3) . . ?
C9 C8 Fe1 68.7(3) . . ?
C7 C8 H8 125.2 . . ?
C9 C8 H8 125.2 . . ?
Fe1 C8 H8 127.4 . . ?
C2 C3 C4 111.1(5) . . ?
C2 C3 Fe1 70.2(3) . . ?
C4 C3 Fe1 70.9(3) . . ?
C2 C3 H3 124.4 . . ?
C4 C3 H3 124.4 . . ?
Fe1 C3 H3 126.1 . . ?
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 . . ?
C15 C14 C16 108.4(4) . . ?
C15 C14 P1 114.1(4) . . ?
C16 C14 P1 112.2(4) . . ?
C15 C14 H14 107.3 . . ?
C16 C14 H14 107.3 . . ?
P1 C14 H14 107.3 . . ?
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 . . ?
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 . . ?
C21 C20 C22 107.2(5) . . ?
C21 C20 P2 118.0(4) . . ?
C22 C20 P2 114.5(5) . . ?
C21 C20 H20 105.3 . . ?
C22 C20 H20 105.3 . . ?
P2 C20 H20 105.3 . . ?
C12 C11 C13 111.4(4) . . ?
C12 C11 P1 113.5(3) . . ?
C13 C11 P1 110.8(4) . . ?
C12 C11 H11 106.9 . . ?
C13 C11 H11 106.9 . . ?
P1 C11 H11 106.9 . . ?
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 . . ?
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 . . ?
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 . . ?
C18 C17 C19 101.3(4) . . ?
C18 C17 P2 120.2(5) . . ?
C19 C17 P2 109.6(4) . . ?
C18 C17 H17 108.4 . . ?
C19 C17 H17 108.4 . . ?
P2 C17 H17 108.4 . . ?
O1 C23 Re1 176.8(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 . . ?
O3 C25 Re1 178.2(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 . . ?
 
_diffrn_measured_fraction_theta_max    0.837
_diffrn_reflns_theta_full              24.87
_diffrn_measured_fraction_theta_full   0.836
_refine_diff_density_max    1.727
_refine_diff_density_min   -1.033
_refine_diff_density_rms    0.227
