# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Malcolm A Halcrow'
_publ_contact_author_email       M.A.HALCROW@LEEDS.AC.UK

_publ_section_title              
;
Co-crystallising Two Functional Complex Molecules
in a Terpyridine Embrace Lattice
;
loop_
_publ_author_name
'Malcolm A Halcrow'
'Colin Kilner'
'James A. Thomas'
'Clare A Tovee'

# Attachment 'B904528G.CIF'

data_ct46
_database_code_depnum_ccdc_archive 'CCDC 722725'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Bis[2,6-di(pyrazol-1-yl)pyridine]iron(II) ditetrafluoroborate
;
_chemical_name_common            
'Bis(2,6-di(pyrazol-1-yl)pyridine)iron(ii) ditetrafluoroborate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 Fe N10, 2[B F4]'
_chemical_formula_sum            'C22 H18 B2 F8 Fe N10'
_chemical_formula_weight         651.93

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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'

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

_cell_length_a                   8.5257(17)
_cell_length_b                   8.5083(16)
_cell_length_c                   19.230(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.224(9)
_cell_angle_gamma                90.00
_cell_volume                     1389.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    16548
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.97

_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2002). SADABS v. 2.03. University of
G/ottingen, Germany.
;

_exptl_special_details           
;
Rotating anode power 2.5 kW.
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16548
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         28.97
_reflns_number_total             6798
_reflns_number_gt                5250
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'

_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 > 2sigma(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.

The F atoms of both anions are disordered over three orientations.
For the anion centred on B34:
F35A-F38A, occupancy 0.5
F35B-F38B, occupancy 0.25
F35C-F38C, occupancy 0.25
For the anion centred on B39:
F40A-F43A, occupancy 0.5
F40B-F43B, occupancy 0.25
F40C-F43C, occupancy 0.25
All B---F distances were restrained to 1.38(2)Å, and non-bonded F...F
contacts within each disorder orientation to 2.25(2)Å. Attempts to model
disorder in the B atoms were unsuccessful, and two wholly occupied B
sites were used in the final refinement. This probably accounts for
distortions away from an ideal tetrahedral geometry in the partial anions.

All non-H atoms with occupancy >=0.5 were modeled anisotropically, and all H
atoms were placed in calculated positions and refined using a riding model.
;

_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)+(0.0558P)²+0.0128P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.032(14)
_refine_ls_number_reflns         6798
_refine_ls_number_parameters     454
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.069
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26151(4) 0.19222(6) 0.252515(16) 0.05084(12) Uani 1 1 d . . .
N2 N 0.2781(2) 0.1959(3) 0.36455(9) 0.0445(4) Uani 1 1 d . . .
C3 C 0.4057(3) 0.1423(3) 0.40244(12) 0.0479(6) Uani 1 1 d . . .
C4 C 0.4201(4) 0.1361(4) 0.47542(14) 0.0659(8) Uani 1 1 d . . .
H4 H 0.5108 0.0985 0.5005 0.079 Uiso 1 1 calc R . .
C5 C 0.2924(4) 0.1886(5) 0.50836(13) 0.0687(7) Uani 1 1 d . . .
H5 H 0.2967 0.1862 0.5568 0.082 Uiso 1 1 calc R . .
C6 C 0.1575(4) 0.2451(4) 0.47010(14) 0.0644(8) Uani 1 1 d . . .
H6 H 0.0709 0.2799 0.4919 0.077 Uiso 1 1 calc R . .
C7 C 0.1583(3) 0.2470(3) 0.39784(13) 0.0499(6) Uani 1 1 d . . .
N8 N 0.5253(2) 0.0938(3) 0.36105(11) 0.0499(5) Uani 1 1 d . . .
N9 N 0.4977(2) 0.1035(3) 0.28906(11) 0.0511(5) Uani 1 1 d . . .
C10 C 0.6290(3) 0.0502(3) 0.26577(17) 0.0619(7) Uani 1 1 d . . .
H10 H 0.6459 0.0436 0.2188 0.074 Uiso 1 1 calc R . .
C11 C 0.7394(4) 0.0047(4) 0.32045(19) 0.0740(9) Uani 1 1 d . . .
H11 H 0.8390 -0.0370 0.3166 0.089 Uiso 1 1 calc R . .
C12 C 0.6707(3) 0.0343(4) 0.38052(18) 0.0653(8) Uani 1 1 d . . .
H12 H 0.7148 0.0171 0.4259 0.078 Uiso 1 1 calc R . .
N13 N 0.0306(2) 0.3035(3) 0.35207(12) 0.0533(5) Uani 1 1 d . . .
N14 N 0.0402(3) 0.2892(3) 0.28124(12) 0.0586(6) Uani 1 1 d . . .
C15 C -0.0898(4) 0.3580(4) 0.25165(19) 0.0745(9) Uani 1 1 d . . .
H15 H -0.1166 0.3649 0.2038 0.089 Uiso 1 1 calc R . .
C16 C -0.1795(4) 0.4179(5) 0.3024(2) 0.0860(11) Uani 1 1 d . . .
H16 H -0.2749 0.4711 0.2948 0.103 Uiso 1 1 calc R . .
C17 C -0.0998(4) 0.3832(4) 0.3658(2) 0.0756(9) Uani 1 1 d . . .
H17 H -0.1298 0.4094 0.4096 0.091 Uiso 1 1 calc R . .
N18 N 0.2638(2) 0.2119(3) 0.14144(10) 0.0454(5) Uani 1 1 d . . .
C19 C 0.2121(3) 0.0952(3) 0.09933(13) 0.0475(6) Uani 1 1 d . . .
C20 C 0.2131(3) 0.1014(4) 0.02650(14) 0.0595(7) Uani 1 1 d . . .
H20 H 0.1758 0.0183 -0.0018 0.071 Uiso 1 1 calc R . .
C21 C 0.2712(4) 0.2346(4) -0.00078(16) 0.0691(9) Uani 1 1 d . . .
H21 H 0.2768 0.2415 -0.0487 0.083 Uiso 1 1 calc R . .
C22 C 0.3223(3) 0.3603(4) 0.04141(15) 0.0644(8) Uani 1 1 d . . .
H22 H 0.3584 0.4528 0.0226 0.077 Uiso 1 1 calc R . .
C23 C 0.3170(3) 0.3418(3) 0.11273(14) 0.0513(6) Uani 1 1 d . . .
N24 N 0.1551(2) -0.0339(3) 0.13561(10) 0.0493(5) Uani 1 1 d . . .
N25 N 0.1605(2) -0.0259(3) 0.20736(11) 0.0530(5) Uani 1 1 d . . .
C26 C 0.0929(3) -0.1567(4) 0.22563(16) 0.0635(7) Uani 1 1 d . . .
H26 H 0.0796 -0.1850 0.2714 0.076 Uiso 1 1 calc R . .
C27 C 0.0431(4) -0.2485(4) 0.16649(18) 0.0750(9) Uani 1 1 d . . .
H27 H -0.0072 -0.3455 0.1658 0.090 Uiso 1 1 calc R . .
C28 C 0.0842(3) -0.1654(4) 0.11127(17) 0.0680(8) Uani 1 1 d . . .
H28 H 0.0664 -0.1944 0.0646 0.082 Uiso 1 1 calc R . .
N29 N 0.3676(2) 0.4571(3) 0.16263(13) 0.0571(6) Uani 1 1 d . . .
N30 N 0.3503(3) 0.4276(3) 0.23197(12) 0.0582(6) Uani 1 1 d . . .
C31 C 0.4027(4) 0.5568(4) 0.26513(19) 0.0738(10) Uani 1 1 d . . .
H31 H 0.4035 0.5714 0.3131 0.089 Uiso 1 1 calc R . .
C32 C 0.4555(4) 0.6658(5) 0.2204(2) 0.0863(11) Uani 1 1 d . . .
H32 H 0.4985 0.7639 0.2317 0.104 Uiso 1 1 calc R . .
C33 C 0.4310(4) 0.5985(4) 0.1541(2) 0.0767(9) Uani 1 1 d . . .
H33 H 0.4544 0.6434 0.1122 0.092 Uiso 1 1 calc R . .
B34 B 0.2028(4) 0.7494(5) 0.42218(19) 0.0666(9) Uani 1 1 d D . .
F35A F 0.3192(15) 0.8023(17) 0.3860(7) 0.139(6) Uani 0.50 1 d PD A 1
F36A F 0.2425(7) 0.8031(7) 0.4951(2) 0.0688(13) Uani 0.50 1 d PD A 1
F37A F 0.2020(11) 0.5951(7) 0.4307(6) 0.121(3) Uani 0.50 1 d PD A 1
F38A F 0.0621(8) 0.8071(12) 0.3978(3) 0.103(2) Uani 0.50 1 d PD A 1
F35B F 0.3073(14) 0.8147(16) 0.3776(7) 0.060(4) Uiso 0.25 1 d PD A 2
F36B F 0.0520(12) 0.7391(14) 0.3850(6) 0.083(4) Uiso 0.25 1 d PD A 2
F37B F 0.2073(17) 0.8341(16) 0.4813(6) 0.093(6) Uiso 0.25 1 d PD A 2
F38B F 0.2431(19) 0.5889(14) 0.4277(8) 0.081(4) Uiso 0.25 1 d PD A 2
F35C F 0.3422(12) 0.7904(16) 0.3964(7) 0.056(3) Uiso 0.25 1 d PD A 3
F36C F 0.0928(15) 0.8720(14) 0.4101(8) 0.101(5) Uiso 0.25 1 d PD A 3
F37C F 0.2065(15) 0.709(2) 0.4873(5) 0.130(5) Uiso 0.25 1 d PD A 3
F38C F 0.1339(19) 0.6268(18) 0.3800(8) 0.172(6) Uiso 0.25 1 d PD A 3
B39 B 0.2618(5) 0.7253(5) -0.0739(2) 0.0843(12) Uani 1 1 d D . .
F40A F 0.3515(7) 0.7358(10) -0.0036(3) 0.085(2) Uani 0.50 1 d PD B 1
F41A F 0.3244(7) 0.8455(10) -0.1100(4) 0.081(2) Uani 0.50 1 d PD B 1
F42A F 0.1102(5) 0.7396(10) -0.0672(3) 0.113(2) Uani 0.50 1 d PD B 1
F43A F 0.2992(15) 0.5813(7) -0.1000(3) 0.154(4) Uani 0.50 1 d PD B 1
F40B F 0.1148(14) 0.666(2) -0.1065(7) 0.158(6) Uiso 0.25 1 d PD B 2
F41B F 0.2582(15) 0.7066(19) -0.0073(5) 0.123(6) Uiso 0.25 1 d PD B 2
F42B F 0.2775(15) 0.8695(14) -0.1031(8) 0.092(6) Uiso 0.25 1 d PD B 2
F43B F 0.3719(13) 0.6199(14) -0.0999(7) 0.096(4) Uiso 0.25 1 d PD B 2
F40C F 0.3461(15) 0.7757(14) -0.1242(6) 0.095(5) Uiso 0.25 1 d PD B 3
F41C F 0.1974(15) 0.5777(14) -0.0947(7) 0.116(4) Uiso 0.25 1 d PD B 3
F42C F 0.1090(12) 0.8147(13) -0.0799(6) 0.083(3) Uiso 0.25 1 d PD B 3
F43C F 0.3113(19) 0.7336(18) -0.0054(5) 0.054(3) Uiso 0.25 1 d PD B 3


_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
Fe1 N18 2.1444(19) . ?
Fe1 N2 2.1464(18) . ?
Fe1 N14 2.176(2) . ?
Fe1 N30 2.190(3) . ?
Fe1 N25 2.192(2) . ?
Fe1 N9 2.205(2) . ?
N2 C7 1.327(3) . ?
N2 C3 1.333(3) . ?
C3 C4 1.399(4) . ?
C3 N8 1.411(3) . ?
C4 C5 1.382(5) . ?
C5 C6 1.393(5) . ?
C6 C7 1.390(4) . ?
C7 N13 1.420(3) . ?
N8 C12 1.360(3) . ?
N8 N9 1.385(3) . ?
N9 C10 1.323(4) . ?
C10 C11 1.400(4) . ?
C11 C12 1.365(5) . ?
N13 C17 1.348(4) . ?
N13 N14 1.377(3) . ?
N14 C15 1.334(4) . ?
C15 C16 1.390(5) . ?
C16 C17 1.373(5) . ?
N18 C19 1.330(3) . ?
N18 C23 1.333(4) . ?
C19 C20 1.402(4) . ?
C19 N24 1.411(4) . ?
C20 C21 1.361(4) . ?
C21 C22 1.388(5) . ?
C22 C23 1.385(4) . ?
C23 N29 1.412(4) . ?
N24 C28 1.336(4) . ?
N24 N25 1.378(3) . ?
N25 C26 1.316(4) . ?
C26 C27 1.412(4) . ?
C27 C28 1.348(5) . ?
N29 C33 1.335(4) . ?
N29 N30 1.378(3) . ?
N30 C31 1.327(4) . ?
C31 C32 1.369(5) . ?
C32 C33 1.394(5) . ?
B34 F37A 1.323(7) . ?
B34 F38A 1.340(6) . ?
B34 F35A 1.342(9) . ?
B34 F36A 1.484(6) . ?
B34 F37B 1.343(11) . ?
B34 F35B 1.406(11) . ?
B34 F38B 1.410(12) . ?
B34 F36B 1.416(10) . ?
B34 F37C 1.297(10) . ?
B34 F35C 1.374(11) . ?
B34 F36C 1.408(11) . ?
B34 F38C 1.415(11) . ?
B39 F42A 1.316(7) . ?
B39 F43A 1.372(7) . ?
B39 F41A 1.371(6) . ?
B39 F40A 1.494(7) . ?
B39 F41B 1.294(10) . ?
B39 F42B 1.361(11) . ?
B39 F43B 1.422(11) . ?
B39 F40B 1.441(11) . ?
B39 F40C 1.328(11) . ?
B39 F43C 1.348(10) . ?
B39 F41C 1.414(11) . ?
B39 F42C 1.504(10) . ?

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
N18 Fe1 N2 173.18(10) . . ?
N18 Fe1 N14 108.06(8) . . ?
N2 Fe1 N14 73.70(8) . . ?
N18 Fe1 N30 73.40(9) . . ?
N2 Fe1 N30 100.11(9) . . ?
N14 Fe1 N30 91.19(9) . . ?
N18 Fe1 N25 73.16(9) . . ?
N2 Fe1 N25 113.43(9) . . ?
N14 Fe1 N25 95.93(9) . . ?
N30 Fe1 N25 146.39(9) . . ?
N18 Fe1 N9 104.67(8) . . ?
N2 Fe1 N9 73.15(8) . . ?
N14 Fe1 N9 146.80(9) . . ?
N30 Fe1 N9 92.86(8) . . ?
N25 Fe1 N9 98.69(8) . . ?
C7 N2 C3 118.3(2) . . ?
C7 N2 Fe1 120.36(16) . . ?
C3 N2 Fe1 121.31(17) . . ?
N2 C3 C4 123.6(2) . . ?
N2 C3 N8 112.8(2) . . ?
C4 C3 N8 123.6(2) . . ?
C5 C4 C3 116.6(3) . . ?
C4 C5 C6 121.1(2) . . ?
C5 C6 C7 116.9(3) . . ?
N2 C7 C6 123.5(3) . . ?
N2 C7 N13 113.1(2) . . ?
C6 C7 N13 123.4(2) . . ?
C12 N8 N9 111.4(2) . . ?
C12 N8 C3 129.9(2) . . ?
N9 N8 C3 118.73(19) . . ?
C10 N9 N8 104.2(2) . . ?
C10 N9 Fe1 141.8(2) . . ?
N8 N9 Fe1 113.95(15) . . ?
N9 C10 C11 111.8(3) . . ?
C12 C11 C10 105.9(3) . . ?
N8 C12 C11 106.6(3) . . ?
C17 N13 N14 111.2(2) . . ?
C17 N13 C7 130.4(3) . . ?
N14 N13 C7 118.1(2) . . ?
C15 N14 N13 105.1(3) . . ?
C15 N14 Fe1 139.8(2) . . ?
N13 N14 Fe1 114.55(15) . . ?
N14 C15 C16 110.5(3) . . ?
C17 C16 C15 106.5(3) . . ?
N13 C17 C16 106.6(3) . . ?
C19 N18 C23 118.2(2) . . ?
C19 N18 Fe1 121.03(18) . . ?
C23 N18 Fe1 120.76(18) . . ?
N18 C19 C20 123.3(3) . . ?
N18 C19 N24 112.9(2) . . ?
C20 C19 N24 123.8(2) . . ?
C21 C20 C19 116.8(3) . . ?
C20 C21 C22 121.5(3) . . ?
C23 C22 C21 117.0(3) . . ?
N18 C23 C22 123.2(3) . . ?
N18 C23 N29 112.9(2) . . ?
C22 C23 N29 123.9(3) . . ?
C28 N24 N25 111.4(2) . . ?
C28 N24 C19 130.1(2) . . ?
N25 N24 C19 118.4(2) . . ?
C26 N25 N24 104.5(2) . . ?
C26 N25 Fe1 140.9(2) . . ?
N24 N25 Fe1 114.48(16) . . ?
N25 C26 C27 111.1(3) . . ?
C28 C27 C26 105.3(3) . . ?
N24 C28 C27 107.8(3) . . ?
C33 N29 N30 111.3(3) . . ?
C33 N29 C23 130.2(3) . . ?
N30 N29 C23 118.6(2) . . ?
C31 N30 N29 104.7(3) . . ?
C31 N30 Fe1 141.0(2) . . ?
N29 N30 Fe1 114.23(17) . . ?
N30 C31 C32 112.0(3) . . ?
C31 C32 C33 105.4(3) . . ?
N29 C33 C32 106.6(3) . . ?
F37A B34 F38A 113.1(7) . . ?
F37A B34 F35A 114.2(8) . . ?
F38A B34 F35A 112.2(8) . . ?
F37A B34 F36A 101.0(6) . . ?
F38A B34 F36A 109.7(5) . . ?
F35A B34 F36A 105.7(7) . . ?
F37B B34 F35B 109.5(9) . . ?
F37B B34 F38B 117.9(9) . . ?
F35B B34 F38B 105.4(8) . . ?
F37B B34 F36B 114.5(8) . . ?
F35B B34 F36B 108.3(8) . . ?
F38B B34 F36B 100.5(8) . . ?
F37C B34 F35C 118.1(8) . . ?
F37C B34 F36C 108.4(9) . . ?
F35C B34 F36C 109.7(8) . . ?
F37C B34 F38C 109.2(10) . . ?
F35C B34 F38C 107.9(9) . . ?
F36C B34 F38C 102.5(8) . . ?
F42A B39 F43A 112.4(6) . . ?
F42A B39 F41A 114.3(6) . . ?
F43A B39 F41A 111.5(6) . . ?
F42A B39 F40A 109.4(4) . . ?
F43A B39 F40A 105.5(6) . . ?
F41A B39 F40A 102.8(5) . . ?
F41B B39 F42B 122.1(9) . . ?
F41B B39 F43B 110.3(8) . . ?
F42B B39 F43B 109.3(8) . . ?
F41B B39 F40B 106.8(8) . . ?
F42B B39 F40B 104.5(8) . . ?
F43B B39 F40B 101.7(8) . . ?
F40C B39 F43C 123.6(10) . . ?
F40C B39 F41C 107.6(8) . . ?
F43C B39 F41C 113.7(9) . . ?
F40C B39 F42C 107.7(7) . . ?
F43C B39 F42C 103.9(8) . . ?
F41C B39 F42C 96.7(7) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        28.97
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.037

#=END

data_ct117
_database_code_depnum_ccdc_archive 'CCDC 722726'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Bis(2,2':6',2''-terpyridine)ruthenium(II) ditetrafluoroborate
;
_chemical_name_common            
"Bis(2,2':6',2''-terpyridine)ruthenium(ii) ditetrafluoroborate"
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H22 N6 Ru, 2[B F4]'
_chemical_formula_sum            'C30 H22 B2 F8 N6 Ru'
_chemical_formula_weight         741.23

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'
N N 0.0061 0.0033 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C c'

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'

_cell_length_a                   12.716(4)
_cell_length_b                   12.440(5)
_cell_length_c                   19.237(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.135(17)
_cell_angle_gamma                90.00
_cell_volume                     3012.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    22339
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.37

_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2002). SADABS v. 2.03. University of
G/ottingen, Germany.
;

_exptl_special_details           
;
Rotating anode power 3 kW.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22339
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         28.37
_reflns_number_total             6678
_reflns_number_gt                6178
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSEED (Barbour, 2003)'
_computing_publication_material  'local program'

_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 > 2sigma(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.

One of the two BF₄⁻ anions, B43-F47, is disordered over two sites
labelled 'A' (refined occupancy 0.67) and 'B' (0.33). The refined restraints
B---F = 1.40(2) and F...F = 2.29(2)Å were applied to these groups. All
wholly occupied non-H atoms were refined anisotropically, while H atoms were
placed in calculated positions and refined using a riding model. The highest
Fourier peak (+1.0 e.Å⁻³) and deepest trough (-1.7) both lie <=1 Å
from Ru1.
;

_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)+(0.0556P)²+14.3249P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_number_reflns         6678
_refine_ls_number_parameters     421
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.089
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.74989(3) 0.71319(3) 0.74987(3) 0.02012(10) Uani 1 1 d . . .
N2 N 0.7403(6) 0.7250(4) 0.6455(4) 0.0255(15) Uani 1 1 d . . .
C3 C 0.6474(5) 0.6953(4) 0.6039(3) 0.0257(11) Uani 1 1 d . . .
C4 C 0.6382(6) 0.7039(5) 0.5303(3) 0.0386(15) Uani 1 1 d . . .
H4 H 0.5745 0.6835 0.5014 0.046 Uiso 1 1 calc R . .
C5 C 0.7251(6) 0.7435(6) 0.5006(4) 0.0394(15) Uani 1 1 d . . .
H5 H 0.7198 0.7508 0.4510 0.047 Uiso 1 1 calc R . .
C6 C 0.8190(6) 0.7720(6) 0.5428(4) 0.0334(17) Uani 1 1 d . . .
H6 H 0.8780 0.7980 0.5224 0.040 Uiso 1 1 calc R . .
C7 C 0.8253(5) 0.7617(5) 0.6165(3) 0.0249(12) Uani 1 1 d . . .
C8 C 0.5646(4) 0.6581(4) 0.6456(3) 0.0254(11) Uani 1 1 d . . .
N9 N 0.5959(3) 0.6549(3) 0.7177(2) 0.0218(9) Uani 1 1 d . . .
C10 C 0.5260(4) 0.6193(4) 0.7595(3) 0.0259(11) Uani 1 1 d . . .
H10 H 0.5480 0.6157 0.8088 0.031 Uiso 1 1 calc R . .
C11 C 0.4219(5) 0.5873(5) 0.7326(3) 0.0308(13) Uani 1 1 d . . .
H11 H 0.3742 0.5636 0.7632 0.037 Uiso 1 1 calc R . .
C12 C 0.3903(6) 0.5912(6) 0.6604(4) 0.0361(15) Uani 1 1 d . . .
H12 H 0.3205 0.5698 0.6413 0.043 Uiso 1 1 calc R . .
C13 C 0.4614(5) 0.6265(5) 0.6156(3) 0.0337(13) Uani 1 1 d . . .
H13 H 0.4406 0.6292 0.5662 0.040 Uiso 1 1 calc R . .
C14 C 0.9159(5) 0.7894(4) 0.6697(3) 0.0295(12) Uani 1 1 d . . .
N15 N 0.8986(4) 0.7779(3) 0.7392(3) 0.0258(10) Uani 1 1 d . . .
C16 C 0.9767(5) 0.8083(4) 0.7916(3) 0.0295(12) Uani 1 1 d . . .
H16 H 0.9640 0.8038 0.8390 0.035 Uiso 1 1 calc R . .
C17 C 1.0749(5) 0.8459(5) 0.7772(4) 0.0393(16) Uani 1 1 d . . .
H17 H 1.1280 0.8664 0.8147 0.047 Uiso 1 1 calc R . .
C18 C 1.0950(6) 0.8532(6) 0.7078(5) 0.042(2) Uani 1 1 d . . .
H18 H 1.1622 0.8771 0.6976 0.051 Uiso 1 1 calc R . .
C19 C 1.0144(5) 0.8248(5) 0.6536(4) 0.0382(14) Uani 1 1 d . . .
H19 H 1.0263 0.8295 0.6060 0.046 Uiso 1 1 calc R . .
N20 N 0.7565(6) 0.7006(4) 0.8549(3) 0.0197(13) Uani 1 1 d . . .
C21 C 0.7223(5) 0.7839(4) 0.8919(3) 0.0262(12) Uani 1 1 d . . .
C22 C 0.7220(6) 0.7742(6) 0.9648(4) 0.0352(18) Uani 1 1 d . . .
H22 H 0.6988 0.8324 0.9908 0.042 Uiso 1 1 calc R . .
C23 C 0.7559(6) 0.6793(6) 0.9982(3) 0.0415(16) Uani 1 1 d . . .
H23 H 0.7564 0.6725 1.0475 0.050 Uiso 1 1 calc R . .
C24 C 0.7892(5) 0.5937(5) 0.9601(3) 0.0359(14) Uani 1 1 d . . .
H24 H 0.8110 0.5281 0.9829 0.043 Uiso 1 1 calc R . .
C25 C 0.7902(5) 0.6051(4) 0.8872(3) 0.0289(12) Uani 1 1 d . . .
C26 C 0.6899(5) 0.8789(5) 0.8460(3) 0.0281(12) Uani 1 1 d . . .
N27 N 0.6921(4) 0.8648(4) 0.7740(2) 0.0250(9) Uani 1 1 d . . .
C28 C 0.6624(4) 0.9467(4) 0.7305(3) 0.0293(12) Uani 1 1 d . . .
H28 H 0.6630 0.9367 0.6816 0.035 Uiso 1 1 calc R . .
C29 C 0.6306(5) 1.0461(5) 0.7538(4) 0.0395(15) Uani 1 1 d . . .
H29 H 0.6114 1.1028 0.7214 0.047 Uiso 1 1 calc R . .
C30 C 0.6273(7) 1.0614(6) 0.8262(5) 0.049(2) Uani 1 1 d . . .
H30 H 0.6043 1.1280 0.8430 0.059 Uiso 1 1 calc R . .
C31 C 0.6584(5) 0.9777(5) 0.8725(4) 0.0389(15) Uani 1 1 d . . .
H31 H 0.6583 0.9870 0.9216 0.047 Uiso 1 1 calc R . .
C32 C 0.8246(4) 0.5261(4) 0.8374(3) 0.0277(11) Uani 1 1 d . . .
N33 N 0.8154(4) 0.5588(4) 0.7675(3) 0.0276(10) Uani 1 1 d . . .
C34 C 0.8515(5) 0.4915(5) 0.7211(3) 0.0309(12) Uani 1 1 d . . .
H34 H 0.8476 0.5141 0.6736 0.037 Uiso 1 1 calc R . .
C35 C 0.8947(6) 0.3892(5) 0.7398(4) 0.0381(15) Uani 1 1 d . . .
H35 H 0.9198 0.3444 0.7057 0.046 Uiso 1 1 calc R . .
C36 C 0.8998(7) 0.3555(6) 0.8086(5) 0.044(2) Uani 1 1 d . . .
H36 H 0.9265 0.2862 0.8221 0.053 Uiso 1 1 calc R . .
C37 C 0.8651(5) 0.4247(5) 0.8584(4) 0.0349(13) Uani 1 1 d . . .
H37 H 0.8691 0.4028 0.9060 0.042 Uiso 1 1 calc R . .
B38 B 0.9810(8) 1.0229(7) 0.9406(4) 0.0389(18) Uani 1 1 d . . .
F39 F 1.0199(5) 1.0531(4) 1.0100(2) 0.0639(14) Uani 1 1 d . . .
F40 F 0.9294(5) 1.1099(4) 0.9055(3) 0.0725(16) Uani 1 1 d . . .
F41 F 1.0668(4) 0.9930(4) 0.9060(2) 0.0542(11) Uani 1 1 d . . .
F42 F 0.9162(4) 0.9352(4) 0.9425(2) 0.0593(12) Uani 1 1 d . . .
B43A B 1.0334(9) 0.5077(9) 1.0468(6) 0.040(3) Uiso 0.67 1 d PD A 1
F44A F 1.0242(6) 0.5606(6) 0.9838(3) 0.0613(18) Uiso 0.67 1 d PD A 1
F45A F 0.9987(6) 0.5800(6) 1.0949(4) 0.0586(17) Uiso 0.67 1 d PD A 1
F46A F 1.1407(6) 0.4772(7) 1.0720(4) 0.0626(19) Uiso 0.67 1 d PD A 1
F47A F 0.9684(9) 0.4182(9) 1.0437(6) 0.115(4) Uiso 0.67 1 d PD A 1
F45B F 0.9778(11) 0.5120(13) 1.0977(7) 0.058(4) Uiso 0.33 1 d PD B 2
F44B F 1.1360(12) 0.5256(14) 1.0505(9) 0.076(5) Uiso 0.33 1 d PD B 2
F47B F 1.0001(11) 0.4050(11) 1.0059(7) 0.054(4) Uiso 0.33 1 d PD B 2
F46B F 1.1073(15) 0.3818(15) 1.1073(10) 0.103(7) Uiso 0.33 1 d PD B 2
B43B B 1.0518(14) 0.4595(16) 1.0626(10) 0.047(7) Uiso 0.33 1 d PD B 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
Ru1 N2 1.999(8) . ?
Ru1 N20 2.017(7) . ?
Ru1 N15 2.092(5) . ?
Ru1 N9 2.098(4) . ?
Ru1 N27 2.099(5) . ?
Ru1 N33 2.102(5) . ?
N2 C7 1.364(10) . ?
N2 C3 1.380(10) . ?
C3 C4 1.410(9) . ?
C3 C8 1.484(8) . ?
C4 C5 1.403(10) . ?
C5 C6 1.392(10) . ?
C6 C7 1.415(10) . ?
C7 C14 1.471(9) . ?
C8 N9 1.388(7) . ?
C8 C13 1.413(8) . ?
N9 C10 1.355(7) . ?
C10 C11 1.409(8) . ?
C11 C12 1.391(10) . ?
C12 C13 1.405(10) . ?
C14 N15 1.392(8) . ?
C14 C19 1.403(9) . ?
N15 C16 1.365(7) . ?
C16 C17 1.397(9) . ?
C17 C18 1.398(12) . ?
C18 C19 1.401(11) . ?
N20 C21 1.362(8) . ?
N20 C25 1.380(8) . ?
C21 C22 1.408(10) . ?
C21 C26 1.497(8) . ?
C22 C23 1.383(11) . ?
C23 C24 1.393(10) . ?
C24 C25 1.410(8) . ?
C25 C32 1.482(8) . ?
C26 N27 1.401(7) . ?
C26 C31 1.411(8) . ?
N27 C28 1.338(7) . ?
C28 C29 1.394(9) . ?
C29 C30 1.411(11) . ?
C30 C31 1.392(11) . ?
C32 N33 1.394(7) . ?
C32 C37 1.401(8) . ?
N33 C34 1.351(7) . ?
C34 C35 1.412(9) . ?
C35 C36 1.382(11) . ?
C36 C37 1.403(11) . ?
B38 F42 1.371(9) . ?
B38 F40 1.391(10) . ?
B38 F41 1.405(10) . ?
B38 F39 1.408(9) . ?
B43A F44A 1.370(12) . ?
B43A F47A 1.382(13) . ?
B43A F45A 1.405(12) . ?
B43A F46A 1.433(12) . ?
F45B B43B 1.395(17) . ?
F44B B43B 1.396(17) . ?
F47B B43B 1.371(17) . ?
F46B B43B 1.414(18) . ?

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
N2 Ru1 N20 178.9(4) . . ?
N2 Ru1 N15 78.5(3) . . ?
N20 Ru1 N15 102.6(2) . . ?
N2 Ru1 N9 78.9(3) . . ?
N20 Ru1 N9 100.0(2) . . ?
N15 Ru1 N9 157.38(18) . . ?
N2 Ru1 N27 100.5(2) . . ?
N20 Ru1 N27 79.3(2) . . ?
N15 Ru1 N27 91.49(18) . . ?
N9 Ru1 N27 91.94(17) . . ?
N2 Ru1 N33 101.3(2) . . ?
N20 Ru1 N33 78.9(2) . . ?
N15 Ru1 N33 91.38(18) . . ?
N9 Ru1 N33 93.68(18) . . ?
N27 Ru1 N33 158.17(18) . . ?
C7 N2 C3 121.0(7) . . ?
C7 N2 Ru1 119.8(6) . . ?
C3 N2 Ru1 119.2(5) . . ?
N2 C3 C4 120.3(6) . . ?
N2 C3 C8 112.6(6) . . ?
C4 C3 C8 127.1(6) . . ?
C5 C4 C3 118.6(7) . . ?
C6 C5 C4 120.8(6) . . ?
C5 C6 C7 118.9(7) . . ?
N2 C7 C6 120.4(7) . . ?
N2 C7 C14 112.4(6) . . ?
C6 C7 C14 127.2(6) . . ?
N9 C8 C13 121.2(5) . . ?
N9 C8 C3 115.1(5) . . ?
C13 C8 C3 123.6(5) . . ?
C10 N9 C8 118.9(5) . . ?
C10 N9 Ru1 127.0(4) . . ?
C8 N9 Ru1 114.1(3) . . ?
N9 C10 C11 122.4(5) . . ?
C12 C11 C10 118.7(6) . . ?
C11 C12 C13 120.2(6) . . ?
C12 C13 C8 118.5(6) . . ?
N15 C14 C19 120.8(6) . . ?
N15 C14 C7 115.5(5) . . ?
C19 C14 C7 123.7(6) . . ?
C16 N15 C14 118.9(5) . . ?
C16 N15 Ru1 127.4(4) . . ?
C14 N15 Ru1 113.7(4) . . ?
N15 C16 C17 121.5(6) . . ?
C16 C17 C18 120.1(7) . . ?
C17 C18 C19 118.8(7) . . ?
C18 C19 C14 119.8(7) . . ?
C21 N20 C25 121.4(6) . . ?
C21 N20 Ru1 119.5(5) . . ?
C25 N20 Ru1 118.9(5) . . ?
N20 C21 C22 120.0(6) . . ?
N20 C21 C26 112.0(6) . . ?
C22 C21 C26 128.0(6) . . ?
C23 C22 C21 119.4(7) . . ?
C22 C23 C24 120.3(6) . . ?
C23 C24 C25 119.6(6) . . ?
N20 C25 C24 119.2(6) . . ?
N20 C25 C32 112.4(5) . . ?
C24 C25 C32 128.4(5) . . ?
N27 C26 C31 120.9(5) . . ?
N27 C26 C21 116.2(5) . . ?
C31 C26 C21 122.9(5) . . ?
C28 N27 C26 118.6(5) . . ?
C28 N27 Ru1 128.5(4) . . ?
C26 N27 Ru1 112.8(4) . . ?
N27 C28 C29 123.0(6) . . ?
C28 C29 C30 119.1(6) . . ?
C31 C30 C29 119.1(6) . . ?
C30 C31 C26 119.3(6) . . ?
N33 C32 C37 121.2(6) . . ?
N33 C32 C25 116.0(5) . . ?
C37 C32 C25 122.8(5) . . ?
C34 N33 C32 117.9(5) . . ?
C34 N33 Ru1 128.5(4) . . ?
C32 N33 Ru1 113.6(4) . . ?
N33 C34 C35 123.0(6) . . ?
C36 C35 C34 118.8(6) . . ?
C35 C36 C37 119.4(7) . . ?
C32 C37 C36 119.6(6) . . ?
F42 B38 F40 112.8(7) . . ?
F42 B38 F41 108.2(6) . . ?
F40 B38 F41 108.7(6) . . ?
F42 B38 F39 108.6(6) . . ?
F40 B38 F39 109.3(7) . . ?
F41 B38 F39 109.1(7) . . ?
F44A B43A F47A 111.9(10) . . ?
F44A B43A F45A 106.2(8) . . ?
F47A B43A F45A 107.7(9) . . ?
F44A B43A F46A 112.6(9) . . ?
F47A B43A F46A 109.6(9) . . ?
F45A B43A F46A 108.6(8) . . ?
F47B B43B F45B 109.7(13) . . ?
F47B B43B F44B 116.8(15) . . ?
F45B B43B F44B 113.0(14) . . ?
F47B B43B F46B 106.7(14) . . ?
F45B B43B F46B 109.9(15) . . ?
F44B B43B F46B 100.0(13) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.115


