# 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        'Hitoshi Miyasaka'
_publ_contact_author_email       MIYASAKA@AGNUS.CHEM.TOHOKU.AC.JP

_publ_section_title              
;
Charge-transfer two-dimensional layers constructed from
a 2:1 assembly of paddlewheel diruthenium(II, II) complexes and
bis[1,2,5]dithiazolotetracyanoquinodimethane: Bulk magnetic behavior as
a function of inter-layer interactions
;
loop_
_publ_author_name
'Hitoshi Miyasaka'
'Kim R. Dunbar'
'Satoshi Matsunaga'
'Natsuko Motokawa'
'Tomomi Oyama'
;
M.Yamashita
;

# Attachment 'CIF_comp4_miyasaka_CCDC-724296.cif'

#==============================================================================

data___Ru2-o-F-BTDA
_database_code_depnum_ccdc_archive 'CCDC 724296'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C72 H40 Cl8 F8 N8 O16 Ru4 S2 '
_chemical_formula_moiety         'C72 H40 Cl8 F8 N8 O16 Ru4 S2 '
_chemical_formula_weight         2177.16
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   10.1901(17)
_cell_length_b                   14.441(2)
_cell_length_c                   14.560(2)
_cell_angle_alpha                77.697(6)
_cell_angle_beta                 76.965(6)
_cell_angle_gamma                73.843(5)
_cell_volume                     1978.9(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4735
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    103.1

#------------------------------------------------------------------------------

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072.00
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.966

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       w
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            13460
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_theta_max         25.00
_diffrn_measured_fraction_theta_max 0.749
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6803
_reflns_number_gt                4973
_reflns_threshold_expression     F²>2.0s(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1299
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         6803
_refine_ls_number_parameters     533
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[s²(Fo²)+(0.0555P)²+4.2653P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Ru(1) Ru 0.03322(5) 0.06865(3) -0.04111(3) 0.01955(14) Uani 1.00 1 d . . .
Ru(2) Ru 0.45221(6) 0.46413(4) -0.42729(3) 0.02093(14) Uani 1.00 1 d . . .
Cl(1) Cl 0.1587(3) 0.4533(2) 0.2496(2) 0.1309(16) Uani 1.00 1 d . . .
Cl(2) Cl 0.3913(2) 0.47915(17) 0.10287(15) 0.0603(6) Uani 1.00 1 d . . .
Cl(3) Cl 0.4299(2) 0.14675(13) -0.22707(13) 0.0399(4) Uani 1.00 1 d . . .
Cl(4) Cl 0.7266(2) 0.08060(16) -0.29555(17) 0.0620(6) Uani 1.00 1 d . . .
S(1) S -0.23907(18) 0.35844(12) 0.08382(12) 0.0313(4) Uani 1.00 1 d . . .
F(1) F -0.0194(5) -0.2448(3) -0.1842(3) 0.0568(13) Uani 1.00 1 d . . .
F(2) F -0.3625(4) 0.2868(2) -0.0955(3) 0.0457(11) Uani 1.00 1 d . . .
F(3) F 0.8224(5) 0.2752(3) -0.2882(3) 0.0674(14) Uani 1.00 1 d . . .
F(4) F 0.4873(7) 0.8561(3) -0.5226(3) 0.086(2) Uani 1.00 1 d . . .
O(1) O 0.0556(4) 0.0189(2) -0.1648(2) 0.0237(9) Uani 1.00 1 d . . .
O(2) O -0.0097(4) -0.1156(2) -0.0844(2) 0.0230(9) Uani 1.00 1 d . . .
O(3) O -0.1673(4) 0.1359(2) -0.0469(2) 0.0233(9) Uani 1.00 1 d . . .
O(4) O -0.2328(4) 0.0003(2) 0.0333(2) 0.0230(9) Uani 1.00 1 d . . .
O(5) O 0.6457(4) 0.4014(3) -0.3934(2) 0.0270(10) Uani 1.00 1 d . . .
O(6) O 0.7400(4) 0.4706(3) -0.5364(2) 0.0261(10) Uani 1.00 1 d . . .
O(7) O 0.4427(4) 0.5858(3) -0.3721(2) 0.0262(10) Uani 1.00 1 d . . .
O(8) O 0.5309(4) 0.6584(3) -0.5152(2) 0.0232(9) Uani 1.00 1 d . . .
N(1) N 0.0985(5) 0.2033(3) -0.1209(3) 0.0218(11) Uani 1.00 1 d . . .
N(2) N 0.3345(5) 0.4049(3) -0.2841(3) 0.0238(12) Uani 1.00 1 d . . .
N(3) N -0.1099(5) 0.3490(3) -0.0037(3) 0.0242(11) Uani 1.00 1 d . . .
N(4) N -0.2254(5) 0.4508(3) 0.1231(3) 0.0269(12) Uani 1.00 1 d . . .
C(1) C 0.0310(6) -0.0633(4) -0.1624(4) 0.0251(14) Uani 1.00 1 d . . .
C(2) C 0.0532(7) -0.0987(4) -0.2539(4) 0.0295(15) Uani 1.00 1 d . . .
C(3) C 0.1033(9) -0.0432(6) -0.3379(4) 0.047(2) Uani 1.00 1 d . . .
C(4) C 0.1296(11) -0.0755(6) -0.4255(5) 0.062(2) Uani 1.00 1 d . . .
C(5) C 0.1056(10) -0.1635(7) -0.4301(6) 0.064(2) Uani 1.00 1 d . . .
C(6) C 0.0567(10) -0.2206(6) -0.3485(6) 0.062(2) Uani 1.00 1 d . . .
C(7) C 0.0289(8) -0.1869(5) -0.2614(5) 0.0377(17) Uani 1.00 1 d . . .
C(8) C -0.2610(6) 0.0897(4) -0.0063(4) 0.0217(13) Uani 1.00 1 d . . .
C(9) C -0.4095(6) 0.1406(4) 0.0004(4) 0.0239(14) Uani 1.00 1 d . . .
C(10) C -0.4537(7) 0.2380(4) -0.0394(4) 0.0284(15) Uani 1.00 1 d . . .
C(11) C -0.5910(7) 0.2892(5) -0.0240(4) 0.0359(17) Uani 1.00 1 d . . .
C(12) C -0.6886(8) 0.2400(5) 0.0315(5) 0.0379(17) Uani 1.00 1 d . . .
C(13) C -0.6484(7) 0.1432(5) 0.0702(4) 0.0346(16) Uani 1.00 1 d . . .
C(14) C -0.5087(7) 0.0930(5) 0.0549(4) 0.0292(15) Uani 1.00 1 d . . .
C(15) C 0.7502(7) 0.4148(4) -0.4560(4) 0.0257(14) Uani 1.00 1 d . . .
C(16) C 0.8932(7) 0.3631(4) -0.4387(4) 0.0281(15) Uani 1.00 1 d . . .
C(17) C 0.9219(9) 0.2953(5) -0.3594(5) 0.0436(19) Uani 1.00 1 d . . .
C(18) C 1.0581(9) 0.2459(6) -0.3476(6) 0.050(2) Uani 1.00 1 d . . .
C(19) C 1.1651(10) 0.2678(6) -0.4165(6) 0.061(2) Uani 1.00 1 d . . .
C(20) C 1.1414(9) 0.3344(6) -0.4952(6) 0.058(2) Uani 1.00 1 d . . .
C(21) C 1.0061(8) 0.3822(5) -0.5078(6) 0.0451(19) Uani 1.00 1 d . . .
C(22) C 0.4834(6) 0.6572(4) -0.4264(4) 0.0226(14) Uani 1.00 1 d . . .
C(23) C 0.4804(7) 0.7403(4) -0.3792(4) 0.0266(15) Uani 1.00 1 d . . .
C(24) C 0.4748(8) 0.7240(5) -0.2833(5) 0.0404(19) Uani 1.00 1 d . . .
C(25) C 0.4796(11) 0.7961(6) -0.2363(5) 0.062(2) Uani 1.00 1 d . . .
C(26) C 0.4876(11) 0.8869(5) -0.2858(5) 0.062(2) Uani 1.00 1 d . . .
C(27) C 0.4911(12) 0.9054(5) -0.3819(5) 0.069(3) Uani 1.00 1 d . . .
C(28) C 0.4870(10) 0.8330(5) -0.4272(5) 0.050(2) Uani 1.00 1 d . . .
C(29) C 0.1142(6) 0.2815(4) -0.1324(3) 0.0172(12) Uani 1.00 1 d . . .
C(30) C 0.1394(6) 0.3748(4) -0.1434(4) 0.0194(13) Uani 1.00 1 d . . .
C(31) C 0.2482(6) 0.3943(4) -0.2214(4) 0.0203(13) Uani 1.00 1 d . . .
C(32) C 0.0717(6) 0.4376(4) -0.0763(4) 0.0192(13) Uani 1.00 1 d . . .
C(33) C -0.1148(6) 0.4789(4) 0.0677(3) 0.0187(12) Uani 1.00 1 d . . .
C(34) C -0.0476(6) 0.4195(4) -0.0056(4) 0.0202(13) Uani 1.00 1 d . . .
C(35) C 0.2743(10) 0.5254(7) 0.1996(6) 0.068(2) Uani 1.00 1 d . . .
C(36) C 0.5816(7) 0.1815(5) -0.2897(5) 0.0394(18) Uani 1.00 1 d . . .
H(1) H 0.1199 0.0178 -0.3356 0.056 Uiso 1.00 1 c R . .
H(2) H 0.1642 -0.0367 -0.4823 0.074 Uiso 1.00 1 c R . .
H(3) H 0.1230 -0.1848 -0.4901 0.077 Uiso 1.00 1 c R . .
H(4) H 0.0419 -0.2820 -0.3512 0.075 Uiso 1.00 1 c R . .
H(5) H -0.6181 0.3561 -0.0507 0.043 Uiso 1.00 1 c R . .
H(6) H -0.7837 0.2736 0.0428 0.046 Uiso 1.00 1 c R . .
H(7) H -0.7161 0.1101 0.1076 0.041 Uiso 1.00 1 c R . .
H(8) H -0.4817 0.0261 0.0819 0.035 Uiso 1.00 1 c R . .
H(9) H 1.0754 0.1981 -0.2929 0.060 Uiso 1.00 1 c R . .
H(10) H 1.2580 0.2357 -0.4091 0.073 Uiso 1.00 1 c R . .
H(11) H 1.2174 0.3488 -0.5423 0.069 Uiso 1.00 1 c R . .
H(12) H 0.9906 0.4282 -0.5640 0.054 Uiso 1.00 1 c R . .
H(13) H 0.4674 0.6618 -0.2478 0.049 Uiso 1.00 1 c R . .
H(14) H 0.4775 0.7826 -0.1693 0.074 Uiso 1.00 1 c R . .
H(15) H 0.4906 0.9365 -0.2533 0.075 Uiso 1.00 1 c R . .
H(16) H 0.4964 0.9681 -0.4171 0.083 Uiso 1.00 1 c R . .
H(17) H 0.3260 0.5284 0.2485 0.081 Uiso 1.00 1 c R . .
H(18) H 0.2225 0.5927 0.1779 0.081 Uiso 1.00 1 c R . .
H(19) H 0.5996 0.2296 -0.2577 0.047 Uiso 1.00 1 c R . .
H(20) H 0.5681 0.2135 -0.3552 0.047 Uiso 1.00 1 c R . .


#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru(1) Ru(1) 2.2787(6) yes . 2_555
Ru(1) O(1) 2.021(4) yes . .
Ru(1) O(2) 2.024(4) yes . 2_555
Ru(1) O(3) 2.015(4) yes . .
Ru(1) O(4) 2.017(4) yes . 2_555
Ru(1) N(1) 2.232(5) yes . .
Ru(2) Ru(2) 2.2807(6) yes . 2_664
Ru(2) O(5) 2.051(4) yes . .
Ru(2) O(6) 2.057(4) yes . 2_664
Ru(2) O(7) 2.052(4) yes . .
Ru(2) O(8) 2.064(4) yes . 2_664
Ru(2) N(2) 2.280(4) yes . .
Cl(1) C(35) 1.725(11) yes . .
Cl(2) C(35) 1.747(9) yes . .
Cl(3) C(36) 1.753(7) yes . .
Cl(4) C(36) 1.764(6) yes . .
S(1) N(3) 1.610(5) yes . .
S(1) N(4) 1.609(6) yes . .
F(1) C(7) 1.336(8) yes . .
F(2) C(10) 1.342(8) yes . .
F(3) C(17) 1.322(9) yes . .
F(4) C(28) 1.357(8) yes . .
O(1) C(1) 1.272(8) yes . .
O(2) C(1) 1.276(6) yes . .
O(3) C(8) 1.280(8) yes . .
O(4) C(8) 1.278(6) yes . .
O(5) C(15) 1.266(7) yes . .
O(6) C(15) 1.280(6) yes . .
O(7) C(22) 1.266(7) yes . .
O(8) C(22) 1.272(6) yes . .
N(1) C(29) 1.156(8) yes . .
N(2) C(31) 1.134(7) yes . .
N(3) C(34) 1.335(9) yes . .
N(4) C(33) 1.338(8) yes . .
C(1) C(2) 1.476(9) yes . .
C(2) C(3) 1.388(9) yes . .
C(2) C(7) 1.392(11) yes . .
C(3) C(4) 1.396(12) yes . .
C(4) C(5) 1.376(15) yes . .
C(5) C(6) 1.373(12) yes . .
C(6) C(7) 1.397(12) yes . .
C(8) C(9) 1.478(8) yes . .
C(9) C(10) 1.391(8) yes . .
C(9) C(14) 1.384(9) yes . .
C(10) C(11) 1.381(9) yes . .
C(11) C(12) 1.390(10) yes . .
C(12) C(13) 1.375(9) yes . .
C(13) C(14) 1.398(9) yes . .
C(15) C(16) 1.491(9) yes . .
C(16) C(17) 1.374(9) yes . .
C(16) C(21) 1.396(10) yes . .
C(17) C(18) 1.404(12) yes . .
C(18) C(19) 1.364(12) yes . .
C(19) C(20) 1.349(12) yes . .
C(20) C(21) 1.393(11) yes . .
C(22) C(23) 1.495(10) yes . .
C(23) C(24) 1.357(9) yes . .
C(23) C(28) 1.383(9) yes . .
C(24) C(25) 1.378(13) yes . .
C(25) C(26) 1.369(11) yes . .
C(26) C(27) 1.362(11) yes . .
C(27) C(28) 1.364(13) yes . .
C(29) C(30) 1.411(9) yes . .
C(30) C(31) 1.437(8) yes . .
C(30) C(32) 1.407(8) yes . .
C(32) C(33) 1.431(10) yes . 2_565
C(32) C(34) 1.450(8) yes . .
C(33) C(34) 1.441(8) yes . .
C(3) H(1) 0.950 no . .
C(4) H(2) 0.950 no . .
C(5) H(3) 0.950 no . .
C(6) H(4) 0.950 no . .
C(11) H(5) 0.950 no . .
C(12) H(6) 0.950 no . .
C(13) H(7) 0.950 no . .
C(14) H(8) 0.950 no . .
C(18) H(9) 0.950 no . .
C(19) H(10) 0.950 no . .
C(20) H(11) 0.950 no . .
C(21) H(12) 0.950 no . .
C(24) H(13) 0.950 no . .
C(25) H(14) 0.950 no . .
C(26) H(15) 0.950 no . .
C(27) H(16) 0.950 no . .
C(35) H(17) 0.990 no . .
C(35) H(18) 0.990 no . .
C(36) H(19) 0.990 no . .
C(36) H(20) 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru(1) Ru(1) O(1) 89.54(11) yes 2_555 . .
Ru(1) Ru(1) O(2) 89.17(11) yes 2_555 . 2_555
Ru(1) Ru(1) O(3) 89.43(11) yes 2_555 . .
Ru(1) Ru(1) O(4) 89.63(11) yes 2_555 . 2_555
Ru(1) Ru(1) N(1) 179.67(15) yes 2_555 . .
O(1) Ru(1) O(2) 178.71(16) yes . . 2_555
O(1) Ru(1) O(3) 91.09(17) yes . . .
O(1) Ru(1) O(4) 89.30(17) yes . . 2_555
O(1) Ru(1) N(1) 90.77(18) yes . . .
O(2) Ru(1) O(3) 88.97(17) yes 2_555 . .
O(2) Ru(1) O(4) 90.62(17) yes 2_555 . 2_555
O(2) Ru(1) N(1) 90.52(18) yes 2_555 . .
O(3) Ru(1) O(4) 178.98(15) yes . . 2_555
O(3) Ru(1) N(1) 90.67(17) yes . . .
O(4) Ru(1) N(1) 90.27(17) yes 2_555 . .
Ru(2) Ru(2) O(5) 90.69(10) yes 2_664 . .
Ru(2) Ru(2) O(6) 88.09(11) yes 2_664 . 2_664
Ru(2) Ru(2) O(7) 89.02(10) yes 2_664 . .
Ru(2) Ru(2) O(8) 89.69(10) yes 2_664 . 2_664
Ru(2) Ru(2) N(2) 173.70(12) yes 2_664 . .
O(5) Ru(2) O(6) 178.69(16) yes . . 2_664
O(5) Ru(2) O(7) 90.29(19) yes . . .
O(5) Ru(2) O(8) 88.14(18) yes . . 2_664
O(5) Ru(2) N(2) 95.22(17) yes . . .
O(6) Ru(2) O(7) 89.19(19) yes 2_664 . .
O(6) Ru(2) O(8) 92.36(18) yes 2_664 . 2_664
O(6) Ru(2) N(2) 85.97(17) yes 2_664 . .
O(7) Ru(2) O(8) 177.95(17) yes . . 2_664
O(7) Ru(2) N(2) 88.81(18) yes . . .
O(8) Ru(2) N(2) 92.64(17) yes 2_664 . .
N(3) S(1) N(4) 101.0(3) yes . . .
Ru(1) O(1) C(1) 119.4(3) yes . . .
Ru(1) O(2) C(1) 119.5(4) yes 2_555 . .
Ru(1) O(3) C(8) 119.1(3) yes . . .
Ru(1) O(4) C(8) 118.9(4) yes 2_555 . .
Ru(2) O(5) C(15) 118.0(3) yes . . .
Ru(2) O(6) C(15) 120.1(4) yes 2_664 . .
Ru(2) O(7) C(22) 119.6(3) yes . . .
Ru(2) O(8) C(22) 118.2(4) yes 2_664 . .
Ru(1) N(1) C(29) 157.1(4) yes . . .
Ru(2) N(2) C(31) 161.9(4) yes . . .
S(1) N(3) C(34) 106.6(4) yes . . .
S(1) N(4) C(33) 106.5(4) yes . . .
O(1) C(1) O(2) 122.4(6) yes . . .
O(1) C(1) C(2) 117.8(5) yes . . .
O(2) C(1) C(2) 119.8(6) yes . . .
C(1) C(2) C(3) 119.2(7) yes . . .
C(1) C(2) C(7) 123.6(5) yes . . .
C(3) C(2) C(7) 117.1(6) yes . . .
C(2) C(3) C(4) 121.0(8) yes . . .
C(3) C(4) C(5) 120.2(7) yes . . .
C(4) C(5) C(6) 120.3(8) yes . . .
C(5) C(6) C(7) 118.9(9) yes . . .
F(1) C(7) C(2) 121.1(6) yes . . .
F(1) C(7) C(6) 116.6(7) yes . . .
C(2) C(7) C(6) 122.4(6) yes . . .
O(3) C(8) O(4) 122.8(5) yes . . .
O(3) C(8) C(9) 120.3(5) yes . . .
O(4) C(8) C(9) 116.8(5) yes . . .
C(8) C(9) C(10) 122.3(6) yes . . .
C(8) C(9) C(14) 119.3(5) yes . . .
C(10) C(9) C(14) 118.1(5) yes . . .
F(2) C(10) C(9) 120.6(5) yes . . .
F(2) C(10) C(11) 116.8(5) yes . . .
C(9) C(10) C(11) 122.6(6) yes . . .
C(10) C(11) C(12) 118.2(6) yes . . .
C(11) C(12) C(13) 120.5(6) yes . . .
C(12) C(13) C(14) 120.5(6) yes . . .
C(9) C(14) C(13) 120.1(5) yes . . .
O(5) C(15) O(6) 122.9(6) yes . . .
O(5) C(15) C(16) 120.3(5) yes . . .
O(6) C(15) C(16) 116.8(5) yes . . .
C(15) C(16) C(17) 124.1(6) yes . . .
C(15) C(16) C(21) 118.7(5) yes . . .
C(17) C(16) C(21) 117.2(6) yes . . .
F(3) C(17) C(16) 121.7(7) yes . . .
F(3) C(17) C(18) 116.1(6) yes . . .
C(16) C(17) C(18) 122.2(7) yes . . .
C(17) C(18) C(19) 118.5(7) yes . . .
C(18) C(19) C(20) 121.1(8) yes . . .
C(19) C(20) C(21) 120.5(8) yes . . .
C(16) C(21) C(20) 120.5(7) yes . . .
O(7) C(22) O(8) 123.4(6) yes . . .
O(7) C(22) C(23) 116.1(5) yes . . .
O(8) C(22) C(23) 120.4(5) yes . . .
C(22) C(23) C(24) 118.4(5) yes . . .
C(22) C(23) C(28) 124.4(5) yes . . .
C(24) C(23) C(28) 117.2(7) yes . . .
C(23) C(24) C(25) 121.3(6) yes . . .
C(24) C(25) C(26) 120.3(7) yes . . .
C(25) C(26) C(27) 119.5(9) yes . . .
C(26) C(27) C(28) 119.4(7) yes . . .
F(4) C(28) C(23) 120.7(7) yes . . .
F(4) C(28) C(27) 116.9(6) yes . . .
C(23) C(28) C(27) 122.4(6) yes . . .
N(1) C(29) C(30) 176.8(6) yes . . .
C(29) C(30) C(31) 114.5(5) yes . . .
C(29) C(30) C(32) 121.1(5) yes . . .
C(31) C(30) C(32) 124.1(6) yes . . .
N(2) C(31) C(30) 176.4(7) yes . . .
C(30) C(32) C(33) 124.6(5) yes . . 2_565
C(30) C(32) C(34) 121.6(6) yes . . .
C(33) C(32) C(34) 113.8(5) yes 2_565 . .
N(4) C(33) C(32) 123.9(5) yes . . 2_565
N(4) C(33) C(34) 113.0(6) yes . . .
C(32) C(33) C(34) 123.0(5) yes 2_565 . .
N(3) C(34) C(32) 123.8(5) yes . . .
N(3) C(34) C(33) 112.9(5) yes . . .
C(32) C(34) C(33) 123.2(6) yes . . .
Cl(1) C(35) Cl(2) 111.0(6) yes . . .
Cl(3) C(36) Cl(4) 111.8(4) yes . . .
C(2) C(3) H(1) 119.5 no . . .
C(4) C(3) H(1) 119.5 no . . .
C(3) C(4) H(2) 119.9 no . . .
C(5) C(4) H(2) 119.9 no . . .
C(4) C(5) H(3) 119.8 no . . .
C(6) C(5) H(3) 119.8 no . . .
C(5) C(6) H(4) 120.6 no . . .
C(7) C(6) H(4) 120.6 no . . .
C(10) C(11) H(5) 120.9 no . . .
C(12) C(11) H(5) 120.9 no . . .
C(11) C(12) H(6) 119.8 no . . .
C(13) C(12) H(6) 119.8 no . . .
C(12) C(13) H(7) 119.8 no . . .
C(14) C(13) H(7) 119.8 no . . .
C(9) C(14) H(8) 120.0 no . . .
C(13) C(14) H(8) 120.0 no . . .
C(17) C(18) H(9) 120.8 no . . .
C(19) C(18) H(9) 120.8 no . . .
C(18) C(19) H(10) 119.4 no . . .
C(20) C(19) H(10) 119.4 no . . .
C(19) C(20) H(11) 119.8 no . . .
C(21) C(20) H(11) 119.8 no . . .
C(16) C(21) H(12) 119.7 no . . .
C(20) C(21) H(12) 119.7 no . . .
C(23) C(24) H(13) 119.4 no . . .
C(25) C(24) H(13) 119.4 no . . .
C(24) C(25) H(14) 119.8 no . . .
C(26) C(25) H(14) 119.8 no . . .
C(25) C(26) H(15) 120.3 no . . .
C(27) C(26) H(15) 120.3 no . . .
C(26) C(27) H(16) 120.3 no . . .
C(28) C(27) H(16) 120.3 no . . .
Cl(1) C(35) H(17) 109.4 no . . .
Cl(1) C(35) H(18) 109.4 no . . .
Cl(2) C(35) H(17) 109.4 no . . .
Cl(2) C(35) H(18) 109.4 no . . .
H(17) C(35) H(18) 108.0 no . . .
Cl(3) C(36) H(19) 109.2 no . . .
Cl(3) C(36) H(20) 109.3 no . . .
Cl(4) C(36) H(19) 109.2 no . . .
Cl(4) C(36) H(20) 109.3 no . . .
H(19) C(36) H(20) 107.9 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl(1) C(21) 3.579(8) ? . 1_456
Cl(2) Cl(2) 3.350(2) ? . 2_665
Cl(2) S(1) 3.529(2) ? . 2_565
Cl(2) F(2) 3.291(5) ? . 2_565
Cl(2) N(3) 3.584(5) ? . 2_565
Cl(2) C(11) 3.565(8) ? . 1_655
Cl(3) F(4) 3.558(4) ? . 2_664
Cl(3) N(1) 3.333(5) ? . .
Cl(3) N(2) 3.545(5) ? . .
Cl(3) C(29) 3.420(5) ? . .
Cl(3) C(31) 3.547(5) ? . .
Cl(4) F(3) 3.251(6) ? . .
S(1) Cl(2) 3.529(2) ? . 2_565
F(1) C(12) 3.281(8) ? . 2_455
F(1) C(13) 3.479(8) ? . 2_455
F(2) Cl(2) 3.291(4) ? . 2_565
F(2) F(3) 3.015(6) ? . 1_455
F(2) C(35) 3.075(11) ? . 2_565
F(3) Cl(4) 3.251(6) ? . .
F(3) F(2) 3.015(6) ? . 1_655
F(3) C(35) 3.217(12) ? . 2_665
F(3) C(36) 3.121(11) ? . .
F(4) Cl(3) 3.558(4) ? . 2_664
F(4) C(4) 3.539(11) ? . 1_565
F(4) C(19) 3.502(11) ? . 2_764
F(4) C(27) 3.476(9) ? . 2_674
F(4) C(36) 3.158(10) ? . 2_664
O(2) C(13) 3.571(9) ? . 2_455
O(4) C(13) 3.403(10) ? . 2_455
O(5) C(35) 3.539(12) ? . 2_665
O(5) C(36) 3.384(8) ? . .
O(6) C(20) 3.508(12) ? . 2_764
O(8) C(19) 3.422(11) ? . 2_764
O(8) C(20) 3.408(11) ? . 2_764
O(8) C(36) 3.453(7) ? . 2_664
N(1) Cl(3) 3.333(5) ? . .
N(1) C(18) 3.324(10) ? . 1_455
N(2) Cl(3) 3.545(5) ? . .
N(2) C(36) 3.500(8) ? . .
N(3) Cl(2) 3.584(5) ? . 2_565
N(3) C(35) 3.535(10) ? . 2_565
C(4) F(4) 3.539(11) ? . 1_545
C(4) C(28) 3.508(14) ? . 1_545
C(11) Cl(2) 3.565(8) ? . 1_455
C(11) C(30) 3.383(10) ? . 1_455
C(11) C(31) 3.483(9) ? . 1_455
C(12) F(1) 3.281(8) ? . 2_455
C(12) C(29) 3.313(10) ? . 1_455
C(12) C(30) 3.369(9) ? . 1_455
C(12) C(32) 3.537(8) ? . 1_455
C(13) F(1) 3.479(8) ? . 2_455
C(13) O(2) 3.571(9) ? . 2_455
C(13) O(4) 3.403(10) ? . 2_455
C(14) C(14) 3.351(11) ? . 2_455
C(18) N(1) 3.324(10) ? . 1_655
C(18) C(29) 3.474(11) ? . 1_655
C(19) F(4) 3.502(11) ? . 2_764
C(19) O(8) 3.422(11) ? . 2_764
C(20) O(6) 3.508(12) ? . 2_764
C(20) O(8) 3.408(11) ? . 2_764
C(21) Cl(1) 3.579(8) ? . 1_654
C(21) C(21) 3.424(12) ? . 2_764
C(27) F(4) 3.476(9) ? . 2_674
C(28) C(4) 3.508(14) ? . 1_565
C(29) Cl(3) 3.420(5) ? . .
C(29) C(12) 3.313(10) ? . 1_655
C(29) C(18) 3.474(11) ? . 1_455
C(30) C(11) 3.383(10) ? . 1_655
C(30) C(12) 3.369(9) ? . 1_655
C(31) Cl(3) 3.547(5) ? . .
C(31) C(11) 3.483(9) ? . 1_655
C(32) C(12) 3.537(8) ? . 1_655
C(35) F(2) 3.075(11) ? . 2_565
C(35) F(3) 3.217(12) ? . 2_665
C(35) O(5) 3.539(12) ? . 2_665
C(35) N(3) 3.535(10) ? . 2_565
C(36) F(3) 3.121(11) ? . .
C(36) F(4) 3.158(10) ? . 2_664
C(36) O(5) 3.384(8) ? . .
C(36) O(8) 3.453(7) ? . 2_664
C(36) N(2) 3.500(8) ? . .
Ru(2) H(20) 3.487 ? . .
Cl(1) H(4) 3.518 ? . 2_555
Cl(1) H(11) 3.191 ? . 1_456
Cl(1) H(12) 2.874 ? . 1_456
Cl(2) H(5) 3.170 ? . 1_655
Cl(2) H(13) 2.930 ? . 2_665
Cl(3) H(8) 2.915 ? . 2_555
Cl(3) H(10) 3.336 ? . 1_455
Cl(3) H(15) 3.014 ? . 1_545
Cl(4) H(2) 3.311 ? . 2_654
Cl(4) H(3) 3.388 ? . 2_654
Cl(4) H(7) 3.451 ? . 2_555
Cl(4) H(15) 3.473 ? . 1_545
F(1) H(6) 2.582 ? . 2_455
F(1) H(7) 2.990 ? . 2_455
F(2) H(17) 3.142 ? . 2_565
F(2) H(18) 2.495 ? . 2_565
F(2) H(19) 2.798 ? . 1_455
F(3) H(17) 2.929 ? . 2_665
F(3) H(18) 2.630 ? . 2_665
F(3) H(19) 2.458 ? . .
F(3) H(20) 3.356 ? . .
F(4) H(2) 3.203 ? . 1_565
F(4) H(10) 2.640 ? . 2_764
F(4) H(16) 2.541 ? . 2_674
F(4) H(20) 2.454 ? . 2_664
O(1) H(9) 2.877 ? . 1_455
O(2) H(6) 3.393 ? . 2_455
O(2) H(7) 2.867 ? . 2_455
O(4) H(7) 3.060 ? . 2_455
O(5) H(17) 2.629 ? . 2_665
O(5) H(19) 2.901 ? . .
O(5) H(20) 2.941 ? . .
O(6) H(4) 3.452 ? . 2_654
O(6) H(11) 3.230 ? . 2_764
O(7) H(17) 3.162 ? . 2_665
O(8) H(10) 2.868 ? . 2_764
O(8) H(11) 2.841 ? . 2_764
O(8) H(20) 2.516 ? . 2_664
N(1) H(6) 3.339 ? . 1_655
N(1) H(9) 2.586 ? . 1_455
N(2) H(5) 3.436 ? . 1_655
N(2) H(19) 3.178 ? . .
N(2) H(20) 3.290 ? . .
N(3) H(6) 3.373 ? . 1_655
N(3) H(18) 2.885 ? . 2_565
N(4) H(5) 2.909 ? . 2_465
C(1) H(7) 3.349 ? . 2_455
C(4) H(2) 3.403 ? . 2_554
C(7) H(7) 3.504 ? . 2_455
C(8) H(7) 3.591 ? . 2_455
C(9) H(8) 3.430 ? . 2_455
C(10) H(19) 3.124 ? . 1_455
C(13) H(8) 3.437 ? . 2_455
C(14) H(8) 2.927 ? . 2_455
C(15) H(3) 3.403 ? . 2_654
C(15) H(11) 3.514 ? . 2_764
C(15) H(17) 3.170 ? . 2_665
C(16) H(3) 3.031 ? . 2_654
C(16) H(4) 3.369 ? . 2_654
C(16) H(12) 3.542 ? . 2_764
C(16) H(17) 3.497 ? . 2_665
C(17) H(3) 3.148 ? . 2_654
C(17) H(17) 3.435 ? . 2_665
C(17) H(18) 3.242 ? . 2_665
C(17) H(19) 3.581 ? . .
C(18) H(1) 3.151 ? . 1_655
C(20) H(4) 3.530 ? . 2_654
C(20) H(12) 3.532 ? . 2_764
C(21) H(3) 3.464 ? . 2_654
C(21) H(4) 2.942 ? . 2_654
C(21) H(12) 3.143 ? . 2_764
C(22) H(10) 3.594 ? . 2_764
C(22) H(11) 2.959 ? . 2_764
C(22) H(20) 3.398 ? . 2_664
C(23) H(11) 3.046 ? . 2_764
C(27) H(16) 3.099 ? . 2_674
C(28) H(2) 3.479 ? . 1_565
C(28) H(10) 3.194 ? . 2_764
C(28) H(11) 3.414 ? . 2_764
C(28) H(16) 3.277 ? . 2_674
C(28) H(20) 3.566 ? . 2_664
C(29) H(6) 2.934 ? . 1_655
C(29) H(9) 2.990 ? . 1_455
C(29) H(18) 3.544 ? . 2_565
C(30) H(5) 2.997 ? . 1_655
C(30) H(6) 2.956 ? . 1_655
C(31) H(5) 2.977 ? . 1_655
C(32) H(5) 3.129 ? . 1_655
C(32) H(6) 2.872 ? . 1_655
C(33) H(5) 3.097 ? . 2_465
C(33) H(6) 3.561 ? . 2_465
C(34) H(6) 3.039 ? . 1_655
C(34) H(18) 3.447 ? . 2_565
C(35) H(13) 3.286 ? . 2_665
H(1) C(18) 3.151 ? . 1_455
H(1) H(9) 2.699 ? . 1_455
H(2) Cl(4) 3.311 ? . 2_654
H(2) F(4) 3.203 ? . 1_545
H(2) C(4) 3.403 ? . 2_554
H(2) C(28) 3.479 ? . 1_545
H(2) H(2) 3.341 ? . 2_554
H(3) Cl(4) 3.388 ? . 2_654
H(3) C(15) 3.403 ? . 2_654
H(3) C(16) 3.031 ? . 2_654
H(3) C(17) 3.148 ? . 2_654
H(3) C(21) 3.464 ? . 2_654
H(3) H(20) 3.410 ? . 2_654
H(4) Cl(1) 3.518 ? . 2_555
H(4) O(6) 3.452 ? . 2_654
H(4) C(16) 3.369 ? . 2_654
H(4) C(20) 3.530 ? . 2_654
H(4) C(21) 2.942 ? . 2_654
H(4) H(12) 2.788 ? . 2_654
H(5) Cl(2) 3.170 ? . 1_455
H(5) N(2) 3.436 ? . 1_455
H(5) N(4) 2.909 ? . 2_465
H(5) C(30) 2.997 ? . 1_455
H(5) C(31) 2.977 ? . 1_455
H(5) C(32) 3.129 ? . 1_455
H(5) C(33) 3.097 ? . 2_465
H(6) F(1) 2.582 ? . 2_455
H(6) O(2) 3.393 ? . 2_455
H(6) N(1) 3.339 ? . 1_455
H(6) N(3) 3.373 ? . 1_455
H(6) C(29) 2.934 ? . 1_455
H(6) C(30) 2.956 ? . 1_455
H(6) C(32) 2.872 ? . 1_455
H(6) C(33) 3.561 ? . 2_465
H(6) C(34) 3.039 ? . 1_455
H(7) Cl(4) 3.451 ? . 2_555
H(7) F(1) 2.990 ? . 2_455
H(7) O(2) 2.867 ? . 2_455
H(7) O(4) 3.060 ? . 2_455
H(7) C(1) 3.349 ? . 2_455
H(7) C(7) 3.504 ? . 2_455
H(7) C(8) 3.591 ? . 2_455
H(8) Cl(3) 2.915 ? . 2_555
H(8) C(9) 3.430 ? . 2_455
H(8) C(13) 3.437 ? . 2_455
H(8) C(14) 2.927 ? . 2_455
H(8) H(8) 2.777 ? . 2_455
H(9) O(1) 2.877 ? . 1_655
H(9) N(1) 2.586 ? . 1_655
H(9) C(29) 2.990 ? . 1_655
H(9) H(1) 2.699 ? . 1_655
H(10) Cl(3) 3.336 ? . 1_655
H(10) F(4) 2.640 ? . 2_764
H(10) O(8) 2.868 ? . 2_764
H(10) C(22) 3.594 ? . 2_764
H(10) C(28) 3.194 ? . 2_764
H(10) H(20) 3.339 ? . 1_655
H(11) Cl(1) 3.191 ? . 1_654
H(11) O(6) 3.230 ? . 2_764
H(11) O(8) 2.841 ? . 2_764
H(11) C(15) 3.514 ? . 2_764
H(11) C(22) 2.959 ? . 2_764
H(11) C(23) 3.046 ? . 2_764
H(11) C(28) 3.414 ? . 2_764
H(12) Cl(1) 2.874 ? . 1_654
H(12) C(16) 3.542 ? . 2_764
H(12) C(20) 3.532 ? . 2_764
H(12) C(21) 3.143 ? . 2_764
H(12) H(4) 2.788 ? . 2_654
H(12) H(12) 3.138 ? . 2_764
H(13) Cl(2) 2.930 ? . 2_665
H(13) C(35) 3.286 ? . 2_665
H(13) H(17) 2.960 ? . 2_665
H(15) Cl(3) 3.014 ? . 1_565
H(15) Cl(4) 3.473 ? . 1_565
H(16) F(4) 2.541 ? . 2_674
H(16) C(27) 3.099 ? . 2_674
H(16) C(28) 3.277 ? . 2_674
H(16) H(16) 2.386 ? . 2_674
H(17) F(2) 3.142 ? . 2_565
H(17) F(3) 2.929 ? . 2_665
H(17) O(5) 2.629 ? . 2_665
H(17) O(7) 3.162 ? . 2_665
H(17) C(15) 3.170 ? . 2_665
H(17) C(16) 3.497 ? . 2_665
H(17) C(17) 3.435 ? . 2_665
H(17) H(13) 2.960 ? . 2_665
H(18) F(2) 2.495 ? . 2_565
H(18) F(3) 2.630 ? . 2_665
H(18) N(3) 2.885 ? . 2_565
H(18) C(17) 3.242 ? . 2_665
H(18) C(29) 3.544 ? . 2_565
H(18) C(34) 3.447 ? . 2_565
H(19) F(2) 2.798 ? . 1_655
H(19) F(3) 2.458 ? . .
H(19) O(5) 2.901 ? . .
H(19) N(2) 3.178 ? . .
H(19) C(10) 3.124 ? . 1_655
H(19) C(17) 3.581 ? . .
H(20) Ru(2) 3.487 ? . .
H(20) F(3) 3.356 ? . .
H(20) F(4) 2.454 ? . 2_664
H(20) O(5) 2.941 ? . .
H(20) O(8) 2.516 ? . 2_664
H(20) N(2) 3.290 ? . .
H(20) C(22) 3.398 ? . 2_664
H(20) C(28) 3.566 ? . 2_664
H(20) H(3) 3.410 ? . 2_654
H(20) H(10) 3.339 ? . 1_455

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================

# Attachment 'CIF_comp5_miyasaka_CCDC-724297.cif'

#==============================================================================

data___Ru2-p-F-BTDA
_database_code_depnum_ccdc_archive 'CCDC 724297'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C84 H50 Cl6 F8 N8 O16 Ru4 S2 '
_chemical_formula_moiety         'C84 H50 Cl6 F8 N8 O16 Ru4 S2 '
_chemical_formula_weight         2260.47
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   10.52920(10)
_cell_length_b                   13.1690(5)
_cell_length_c                   15.8886(2)
_cell_angle_alpha                80.575(9)
_cell_angle_beta                 79.368(7)
_cell_angle_gamma                74.815(9)
_cell_volume                     2074.14(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5993
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    93.1

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120.00
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.900

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       w
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            14073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_theta_max         25.00
_diffrn_measured_fraction_theta_max 0.752
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7154
_reflns_number_gt                5181
_reflns_threshold_expression     F²>2.0s(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.2097
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         7154
_refine_ls_number_parameters     578
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[s²(Fo²)+(0.1324P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         2.66
_refine_diff_density_min         -2.16
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Ru(1) Ru 0.03012(5) 0.48107(4) 0.06750(3) 0.0146(2) Uani 1.00 1 d . . .
Ru(2) Ru 0.44205(5) 0.06903(4) 0.45776(3) 0.0159(2) Uani 1.00 1 d . . .
Cl(1) Cl 0.6971(3) 0.4245(2) 0.7765(2) 0.0775(9) Uani 1.00 1 d . . .
Cl(2) Cl 0.0986(3) 0.8500(3) -0.0211(2) 0.0897(10) Uani 1.00 1 d . . .
Cl(3) Cl 0.1091(3) 0.8862(2) 0.1530(2) 0.0906(10) Uani 1.00 1 d . . .
S(1) S 0.09616(18) 0.27738(13) 0.64456(10) 0.0227(4) Uani 1.00 1 d . . .
F(1) F -0.2143(4) -0.1008(3) 0.7696(3) 0.0426(11) Uani 1.00 1 d . . .
F(2) F 0.5957(4) -0.3785(3) 0.1195(2) 0.0316(10) Uani 1.00 1 d . . .
F(3) F 0.6517(4) 0.7437(3) -0.1845(2) 0.0324(9) Uani 1.00 1 d . . .
F(4) F -0.4007(7) 1.0980(4) 0.0993(5) 0.102(2) Uani 1.00 1 d . . .
O(1) O 0.1937(4) 0.5382(3) 0.0215(2) 0.0189(9) Uani 1.00 1 d . . .
O(2) O 0.1347(4) 0.5748(3) -0.1110(2) 0.0205(10) Uani 1.00 1 d . . .
O(3) O -0.0720(4) 0.6275(3) 0.0943(2) 0.0172(9) Uani 1.00 1 d . . .
O(4) O -0.1329(4) 0.6647(3) -0.0380(2) 0.0206(10) Uani 1.00 1 d . . .
O(5) O 0.2678(4) 0.0398(3) 0.5282(3) 0.0217(10) Uani 1.00 1 d . . .
O(6) O 0.3795(4) -0.0952(3) 0.6123(2) 0.0217(10) Uani 1.00 1 d . . .
O(7) O 0.4422(4) -0.0340(3) 0.3722(2) 0.0212(10) Uani 1.00 1 d . . .
O(8) O 0.5574(4) -0.1694(3) 0.4548(2) 0.0197(10) Uani 1.00 1 d . . .
N(1) N 0.0822(5) 0.4316(4) 0.2013(3) 0.0214(12) Uani 1.00 1 d . . .
N(2) N 0.3068(5) 0.2059(4) 0.3835(3) 0.0194(12) Uani 1.00 1 d . . .
N(3) N 0.1127(5) 0.2901(4) 0.5416(3) 0.0218(12) Uani 1.00 1 d . . .
N(4) N 0.0280(5) 0.3981(4) 0.6633(3) 0.0202(12) Uani 1.00 1 d . . .
C(1) C 0.2140(6) 0.5734(5) -0.0585(4) 0.0187(14) Uani 1.00 1 d . . .
C(2) C 0.3320(6) 0.6169(5) -0.0914(4) 0.0177(13) Uani 1.00 1 d . . .
C(3) C 0.4182(6) 0.6199(5) -0.0374(4) 0.0218(14) Uani 1.00 1 d . . .
C(4) C 0.5288(7) 0.6612(5) -0.0688(4) 0.0250(15) Uani 1.00 1 d . . .
C(5) C 0.5461(7) 0.7007(5) -0.1550(4) 0.0247(15) Uani 1.00 1 d . . .
C(6) C 0.4612(6) 0.6995(5) -0.2114(4) 0.0238(15) Uani 1.00 1 d . . .
C(7) C 0.3554(7) 0.6565(5) -0.1794(4) 0.0255(15) Uani 1.00 1 d . . .
C(8) C -0.1332(6) 0.6914(5) 0.0343(4) 0.0196(14) Uani 1.00 1 d . . .
C(9) C -0.2054(7) 0.7990(5) 0.0533(4) 0.0269(16) Uani 1.00 1 d . . .
C(10) C -0.2050(8) 0.8316(6) 0.1323(5) 0.0360(19) Uani 1.00 1 d . . .
C(11) C -0.2737(9) 0.9346(7) 0.1494(7) 0.052(2) Uani 1.00 1 d . . .
C(12) C -0.3350(10) 0.9996(7) 0.0844(8) 0.064(3) Uani 1.00 1 d . . .
C(13) C -0.3356(8) 0.9693(6) 0.0056(6) 0.050(2) Uani 1.00 1 d . . .
C(14) C -0.2692(7) 0.8655(6) -0.0088(5) 0.0376(19) Uani 1.00 1 d . . .
C(15) C 0.2712(6) -0.0346(4) 0.5900(4) 0.0190(14) Uani 1.00 1 d . . .
C(16) C 0.1447(6) -0.0533(5) 0.6389(4) 0.0215(14) Uani 1.00 1 d . . .
C(17) C 0.0228(6) 0.0037(5) 0.6084(4) 0.0241(15) Uani 1.00 1 d . . .
C(18) C -0.0965(7) -0.0138(5) 0.6524(4) 0.0292(16) Uani 1.00 1 d . . .
C(19) C -0.0977(7) -0.0848(6) 0.7246(5) 0.0319(17) Uani 1.00 1 d . . .
C(20) C 0.0191(8) -0.1424(7) 0.7584(5) 0.042(2) Uani 1.00 1 d . . .
C(21) C 0.1398(7) -0.1227(6) 0.7132(5) 0.038(2) Uani 1.00 1 d . . .
C(22) C 0.5047(6) -0.1295(5) 0.3874(4) 0.0182(13) Uani 1.00 1 d . . .
C(23) C 0.5219(6) -0.1984(5) 0.3181(4) 0.0199(14) Uani 1.00 1 d . . .
C(24) C 0.4626(6) -0.1586(5) 0.2445(4) 0.0215(14) Uani 1.00 1 d . . .
C(25) C 0.4874(7) -0.2208(5) 0.1771(4) 0.0267(16) Uani 1.00 1 d . . .
C(26) C 0.5685(7) -0.3193(5) 0.1859(4) 0.0254(15) Uani 1.00 1 d . . .
C(27) C 0.6254(7) -0.3636(5) 0.2580(4) 0.0276(16) Uani 1.00 1 d . . .
C(28) C 0.6004(7) -0.3007(5) 0.3262(4) 0.0235(15) Uani 1.00 1 d . . .
C(29) C 0.0976(6) 0.4075(4) 0.2717(4) 0.0172(13) Uani 1.00 1 d . . .
C(30) C 0.1200(6) 0.3740(4) 0.3583(3) 0.0153(13) Uani 1.00 1 d . . .
C(31) C 0.2210(6) 0.2789(5) 0.3712(3) 0.0173(13) Uani 1.00 1 d . . .
C(32) C 0.0578(6) 0.4338(4) 0.4264(3) 0.0148(12) Uani 1.00 1 d . . .
C(33) C 0.0620(6) 0.3928(4) 0.5146(3) 0.0151(13) Uani 1.00 1 d . . .
C(34) C 0.0108(6) 0.4553(5) 0.5856(4) 0.0192(14) Uani 1.00 1 d . . .
C(35) C 0.7171(9) 0.3755(7) 0.4995(6) 0.050(2) Uani 1.00 1 d . . .
C(36) C 0.7659(8) 0.2913(6) 0.5606(5) 0.041(2) Uani 1.00 1 d . . .
C(37) C 0.7586(8) 0.3069(6) 0.6454(6) 0.041(2) Uani 1.00 1 d . . .
C(38) C 0.7037(8) 0.4022(7) 0.6716(6) 0.042(2) Uani 1.00 1 d . . .
C(39) C 0.6496(9) 0.4864(8) 0.6189(8) 0.058(2) Uani 1.00 1 d . . .
C(40) C 0.6556(10) 0.4741(8) 0.5308(8) 0.068(3) Uani 1.00 1 d . . .
C(41) C 0.7285(8) 0.3717(7) 0.4038(4) 0.043(2) Uani 1.00 1 d . . .
C(42) C 0.1497(9) 0.7951(9) 0.0873(10) 0.095(5) Uani 1.00 1 d . . .
H(1) H 0.4022 0.5934 0.0219 0.026 Uiso 1.00 1 c R . .
H(2) H 0.5902 0.6623 -0.0322 0.030 Uiso 1.00 1 c R . .
H(3) H 0.4762 0.7276 -0.2704 0.029 Uiso 1.00 1 c R . .
H(4) H 0.2963 0.6531 -0.2168 0.031 Uiso 1.00 1 c R . .
H(5) H -0.1584 0.7844 0.1744 0.043 Uiso 1.00 1 c R . .
H(6) H -0.2776 0.9581 0.2034 0.063 Uiso 1.00 1 c R . .
H(7) H -0.3795 1.0172 -0.0374 0.060 Uiso 1.00 1 c R . .
H(8) H -0.2686 0.8415 -0.0621 0.045 Uiso 1.00 1 c R . .
H(9) H 0.0242 0.0534 0.5578 0.029 Uiso 1.00 1 c R . .
H(10) H -0.1776 0.0238 0.6324 0.035 Uiso 1.00 1 c R . .
H(11) H 0.0162 -0.1918 0.8091 0.050 Uiso 1.00 1 c R . .
H(12) H 0.2203 -0.1584 0.7347 0.046 Uiso 1.00 1 c R . .
H(13) H 0.4056 -0.0894 0.2399 0.026 Uiso 1.00 1 c R . .
H(14) H 0.4481 -0.1945 0.1262 0.032 Uiso 1.00 1 c R . .
H(15) H 0.6796 -0.4338 0.2623 0.033 Uiso 1.00 1 c R . .
H(16) H 0.6377 -0.3288 0.3777 0.028 Uiso 1.00 1 c R . .
H(17) H 0.8043 0.2227 0.5435 0.049 Uiso 1.00 1 c R . .
H(18) H 0.7931 0.2490 0.6857 0.050 Uiso 1.00 1 c R . .
H(19) H 0.6083 0.5526 0.6398 0.070 Uiso 1.00 1 c R . .
H(20) H 0.6178 0.5328 0.4924 0.082 Uiso 1.00 1 c R . .
H(21) H 0.8140 0.3851 0.3746 0.051 Uiso 1.00 1 c R . .
H(22) H 0.6558 0.4260 0.3807 0.051 Uiso 1.00 1 c R . .
H(23) H 0.7228 0.3016 0.3939 0.051 Uiso 1.00 1 c R . .
H(24) H 0.1062 0.7366 0.1127 0.113 Uiso 1.00 1 c R . .
H(25) H 0.2472 0.7655 0.0803 0.113 Uiso 1.00 1 c R . .


#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR97
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru(1) Ru(1) 2.2886(7) yes . 2_565
Ru(1) O(1) 2.026(4) yes . .
Ru(1) O(2) 2.022(4) yes . 2_565
Ru(1) O(3) 2.018(4) yes . .
Ru(1) O(4) 2.023(4) yes . 2_565
Ru(1) N(1) 2.244(5) yes . .
Ru(2) Ru(2) 2.2890(6) yes . 2_656
Ru(2) O(5) 2.058(4) yes . .
Ru(2) O(6) 2.081(4) yes . 2_656
Ru(2) O(7) 2.072(5) yes . .
Ru(2) O(8) 2.069(4) yes . 2_656
Ru(2) N(2) 2.291(5) yes . .
Cl(1) C(38) 1.724(10) yes . .
Cl(2) C(42) 1.874(15) yes . .
Cl(3) C(42) 1.641(15) yes . .
S(1) N(3) 1.598(5) yes . .
S(1) N(4) 1.616(5) yes . .
F(1) C(19) 1.351(8) yes . .
F(2) C(26) 1.358(8) yes . .
F(3) C(5) 1.351(8) yes . .
F(4) C(12) 1.335(10) yes . .
O(1) C(1) 1.278(7) yes . .
O(2) C(1) 1.279(9) yes . .
O(3) C(8) 1.308(7) yes . .
O(4) C(8) 1.254(8) yes . .
O(5) C(15) 1.266(7) yes . .
O(6) C(15) 1.281(7) yes . .
O(7) C(22) 1.263(7) yes . .
O(8) C(22) 1.270(8) yes . .
N(1) C(29) 1.140(8) yes . .
N(2) C(31) 1.152(7) yes . .
N(3) C(33) 1.348(7) yes . .
N(4) C(34) 1.353(7) yes . .
C(1) C(2) 1.477(9) yes . .
C(2) C(3) 1.370(10) yes . .
C(2) C(7) 1.410(9) yes . .
C(3) C(4) 1.389(10) yes . .
C(4) C(5) 1.380(9) yes . .
C(5) C(6) 1.383(11) yes . .
C(6) C(7) 1.359(11) yes . .
C(8) C(9) 1.472(9) yes . .
C(9) C(10) 1.393(12) yes . .
C(9) C(14) 1.359(10) yes . .
C(10) C(11) 1.403(11) yes . .
C(11) C(12) 1.372(15) yes . .
C(12) C(13) 1.376(17) yes . .
C(13) C(14) 1.397(11) yes . .
C(15) C(16) 1.471(9) yes . .
C(16) C(17) 1.433(9) yes . .
C(16) C(21) 1.372(10) yes . .
C(17) C(18) 1.376(10) yes . .
C(18) C(19) 1.357(10) yes . .
C(19) C(20) 1.413(10) yes . .
C(20) C(21) 1.405(11) yes . .
C(22) C(23) 1.496(10) yes . .
C(23) C(24) 1.389(9) yes . .
C(23) C(28) 1.384(8) yes . .
C(24) C(25) 1.400(10) yes . .
C(25) C(26) 1.355(9) yes . .
C(26) C(27) 1.364(10) yes . .
C(27) C(28) 1.415(10) yes . .
C(29) C(30) 1.419(8) yes . .
C(30) C(31) 1.428(8) yes . .
C(30) C(32) 1.403(8) yes . .
C(32) C(33) 1.420(8) yes . .
C(32) C(34) 1.448(8) yes . 2_566
C(33) C(34) 1.446(9) yes . .
C(35) C(36) 1.403(12) yes . .
C(35) C(40) 1.415(14) yes . .
C(35) C(41) 1.512(12) yes . .
C(36) C(37) 1.381(13) yes . .
C(37) C(38) 1.336(12) yes . .
C(38) C(39) 1.340(13) yes . .
C(39) C(40) 1.423(19) yes . .
C(3) H(1) 0.950 no . .
C(4) H(2) 0.950 no . .
C(6) H(3) 0.950 no . .
C(7) H(4) 0.950 no . .
C(10) H(5) 0.950 no . .
C(11) H(6) 0.950 no . .
C(13) H(7) 0.950 no . .
C(14) H(8) 0.950 no . .
C(17) H(9) 0.950 no . .
C(18) H(10) 0.950 no . .
C(20) H(11) 0.950 no . .
C(21) H(12) 0.950 no . .
C(24) H(13) 0.950 no . .
C(25) H(14) 0.950 no . .
C(27) H(15) 0.950 no . .
C(28) H(16) 0.950 no . .
C(36) H(17) 0.950 no . .
C(37) H(18) 0.950 no . .
C(39) H(19) 0.950 no . .
C(40) H(20) 0.950 no . .
C(41) H(21) 0.980 no . .
C(41) H(22) 0.980 no . .
C(41) H(23) 0.980 no . .
C(42) H(24) 0.990 no . .
C(42) H(25) 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru(1) Ru(1) O(1) 89.61(13) yes 2_565 . .
Ru(1) Ru(1) O(2) 89.16(13) yes 2_565 . 2_565
Ru(1) Ru(1) O(3) 89.97(12) yes 2_565 . .
Ru(1) Ru(1) O(4) 88.95(13) yes 2_565 . 2_565
Ru(1) Ru(1) N(1) 175.08(16) yes 2_565 . .
O(1) Ru(1) O(2) 178.75(18) yes . . 2_565
O(1) Ru(1) O(3) 89.33(17) yes . . .
O(1) Ru(1) O(4) 90.19(18) yes . . 2_565
O(1) Ru(1) N(1) 94.4(2) yes . . .
O(2) Ru(1) O(3) 90.49(18) yes 2_565 . .
O(2) Ru(1) O(4) 89.96(18) yes 2_565 . 2_565
O(2) Ru(1) N(1) 86.9(2) yes 2_565 . .
O(3) Ru(1) O(4) 178.82(16) yes . . 2_565
O(3) Ru(1) N(1) 92.96(18) yes . . .
O(4) Ru(1) N(1) 88.16(18) yes 2_565 . .
Ru(2) Ru(2) O(5) 88.85(12) yes 2_656 . .
Ru(2) Ru(2) O(6) 89.88(11) yes 2_656 . 2_656
Ru(2) Ru(2) O(7) 89.87(11) yes 2_656 . .
Ru(2) Ru(2) O(8) 89.03(11) yes 2_656 . 2_656
Ru(2) Ru(2) N(2) 174.04(13) yes 2_656 . .
O(5) Ru(2) O(6) 178.69(16) yes . . 2_656
O(5) Ru(2) O(7) 90.71(19) yes . . .
O(5) Ru(2) O(8) 88.85(19) yes . . 2_656
O(5) Ru(2) N(2) 85.32(18) yes . . .
O(6) Ru(2) O(7) 88.95(19) yes 2_656 . .
O(6) Ru(2) O(8) 91.46(19) yes 2_656 . 2_656
O(6) Ru(2) N(2) 95.96(17) yes 2_656 . .
O(7) Ru(2) O(8) 178.82(16) yes . . 2_656
O(7) Ru(2) N(2) 91.46(19) yes . . .
O(8) Ru(2) N(2) 89.59(19) yes 2_656 . .
N(3) S(1) N(4) 101.1(2) yes . . .
Ru(1) O(1) C(1) 118.9(4) yes . . .
Ru(1) O(2) C(1) 119.5(3) yes 2_565 . .
Ru(1) O(3) C(8) 118.1(4) yes . . .
Ru(1) O(4) C(8) 120.1(3) yes 2_565 . .
Ru(2) O(5) C(15) 120.2(4) yes . . .
Ru(2) O(6) C(15) 117.6(3) yes 2_656 . .
Ru(2) O(7) C(22) 117.4(4) yes . . .
Ru(2) O(8) C(22) 118.2(4) yes 2_656 . .
Ru(1) N(1) C(29) 174.3(5) yes . . .
Ru(2) N(2) C(31) 159.4(4) yes . . .
S(1) N(3) C(33) 107.5(4) yes . . .
S(1) N(4) C(34) 106.2(4) yes . . .
O(1) C(1) O(2) 122.8(6) yes . . .
O(1) C(1) C(2) 118.7(6) yes . . .
O(2) C(1) C(2) 118.5(5) yes . . .
C(1) C(2) C(3) 120.8(5) yes . . .
C(1) C(2) C(7) 119.3(6) yes . . .
C(3) C(2) C(7) 119.8(6) yes . . .
C(2) C(3) C(4) 120.5(6) yes . . .
C(3) C(4) C(5) 117.6(7) yes . . .
F(3) C(5) C(4) 117.3(7) yes . . .
F(3) C(5) C(6) 119.1(5) yes . . .
C(4) C(5) C(6) 123.6(7) yes . . .
C(5) C(6) C(7) 117.5(6) yes . . .
C(2) C(7) C(6) 120.9(7) yes . . .
O(3) C(8) O(4) 122.8(5) yes . . .
O(3) C(8) C(9) 118.0(6) yes . . .
O(4) C(8) C(9) 119.1(5) yes . . .
C(8) C(9) C(10) 120.4(6) yes . . .
C(8) C(9) C(14) 118.2(7) yes . . .
C(10) C(9) C(14) 121.3(6) yes . . .
C(9) C(10) C(11) 119.8(7) yes . . .
C(10) C(11) C(12) 116.9(10) yes . . .
F(4) C(12) C(11) 117.8(11) yes . . .
F(4) C(12) C(13) 118.0(9) yes . . .
C(11) C(12) C(13) 124.2(8) yes . . .
C(12) C(13) C(14) 117.6(8) yes . . .
C(9) C(14) C(13) 120.1(8) yes . . .
O(5) C(15) O(6) 123.4(5) yes . . .
O(5) C(15) C(16) 118.7(5) yes . . .
O(6) C(15) C(16) 117.9(5) yes . . .
C(15) C(16) C(17) 119.0(5) yes . . .
C(15) C(16) C(21) 122.1(6) yes . . .
C(17) C(16) C(21) 118.9(6) yes . . .
C(16) C(17) C(18) 119.9(6) yes . . .
C(17) C(18) C(19) 119.7(6) yes . . .
F(1) C(19) C(18) 120.2(6) yes . . .
F(1) C(19) C(20) 116.7(6) yes . . .
C(18) C(19) C(20) 123.0(7) yes . . .
C(19) C(20) C(21) 116.5(7) yes . . .
C(16) C(21) C(20) 121.9(7) yes . . .
O(7) C(22) O(8) 125.2(6) yes . . .
O(7) C(22) C(23) 116.4(5) yes . . .
O(8) C(22) C(23) 118.3(5) yes . . .
C(22) C(23) C(24) 120.0(5) yes . . .
C(22) C(23) C(28) 119.8(6) yes . . .
C(24) C(23) C(28) 120.1(6) yes . . .
C(23) C(24) C(25) 119.6(5) yes . . .
C(24) C(25) C(26) 118.7(6) yes . . .
F(2) C(26) C(25) 118.7(6) yes . . .
F(2) C(26) C(27) 117.3(5) yes . . .
C(25) C(26) C(27) 124.0(7) yes . . .
C(26) C(27) C(28) 117.3(6) yes . . .
C(23) C(28) C(27) 120.2(6) yes . . .
N(1) C(29) C(30) 177.9(6) yes . . .
C(29) C(30) C(31) 115.3(5) yes . . .
C(29) C(30) C(32) 123.3(5) yes . . .
C(31) C(30) C(32) 121.1(5) yes . . .
N(2) C(31) C(30) 175.6(8) yes . . .
C(30) C(32) C(33) 123.1(5) yes . . .
C(30) C(32) C(34) 123.8(5) yes . . 2_566
C(33) C(32) C(34) 113.0(5) yes . . 2_566
N(3) C(33) C(32) 123.5(5) yes . . .
N(3) C(33) C(34) 112.1(5) yes . . .
C(32) C(33) C(34) 124.4(5) yes . . .
N(4) C(34) C(32) 124.4(5) yes . . 2_566
N(4) C(34) C(33) 113.0(5) yes . . .
C(32) C(34) C(33) 122.5(5) yes 2_566 . .
C(36) C(35) C(40) 116.3(9) yes . . .
C(36) C(35) C(41) 126.3(8) yes . . .
C(40) C(35) C(41) 117.3(8) yes . . .
C(35) C(36) C(37) 120.8(8) yes . . .
C(36) C(37) C(38) 120.9(7) yes . . .
Cl(1) C(38) C(37) 121.8(7) yes . . .
Cl(1) C(38) C(39) 115.6(8) yes . . .
C(37) C(38) C(39) 122.6(10) yes . . .
C(38) C(39) C(40) 118.3(9) yes . . .
C(35) C(40) C(39) 120.9(9) yes . . .
Cl(2) C(42) Cl(3) 111.6(6) yes . . .
C(2) C(3) H(1) 119.8 no . . .
C(4) C(3) H(1) 119.8 no . . .
C(3) C(4) H(2) 121.2 no . . .
C(5) C(4) H(2) 121.2 no . . .
C(5) C(6) H(3) 121.2 no . . .
C(7) C(6) H(3) 121.2 no . . .
C(2) C(7) H(4) 119.5 no . . .
C(6) C(7) H(4) 119.5 no . . .
C(9) C(10) H(5) 120.1 no . . .
C(11) C(10) H(5) 120.1 no . . .
C(10) C(11) H(6) 121.6 no . . .
C(12) C(11) H(6) 121.6 no . . .
C(12) C(13) H(7) 121.2 no . . .
C(14) C(13) H(7) 121.2 no . . .
C(9) C(14) H(8) 120.0 no . . .
C(13) C(14) H(8) 120.0 no . . .
C(16) C(17) H(9) 120.0 no . . .
C(18) C(17) H(9) 120.1 no . . .
C(17) C(18) H(10) 120.2 no . . .
C(19) C(18) H(10) 120.2 no . . .
C(19) C(20) H(11) 121.7 no . . .
C(21) C(20) H(11) 121.7 no . . .
C(16) C(21) H(12) 119.1 no . . .
C(20) C(21) H(12) 119.1 no . . .
C(23) C(24) H(13) 120.2 no . . .
C(25) C(24) H(13) 120.2 no . . .
C(24) C(25) H(14) 120.7 no . . .
C(26) C(25) H(14) 120.7 no . . .
C(26) C(27) H(15) 121.3 no . . .
C(28) C(27) H(15) 121.3 no . . .
C(23) C(28) H(16) 119.9 no . . .
C(27) C(28) H(16) 119.9 no . . .
C(35) C(36) H(17) 119.6 no . . .
C(37) C(36) H(17) 119.6 no . . .
C(36) C(37) H(18) 119.6 no . . .
C(38) C(37) H(18) 119.6 no . . .
C(38) C(39) H(19) 120.8 no . . .
C(40) C(39) H(19) 120.8 no . . .
C(35) C(40) H(20) 119.5 no . . .
C(39) C(40) H(20) 119.5 no . . .
C(35) C(41) H(21) 109.5 no . . .
C(35) C(41) H(22) 109.5 no . . .
C(35) C(41) H(23) 109.5 no . . .
H(21) C(41) H(22) 109.5 no . . .
H(21) C(41) H(23) 109.5 no . . .
H(22) C(41) H(23) 109.5 no . . .
Cl(2) C(42) H(24) 109.3 no . . .
Cl(2) C(42) H(25) 109.3 no . . .
Cl(3) C(42) H(24) 109.3 no . . .
Cl(3) C(42) H(25) 109.3 no . . .
H(24) C(42) H(25) 108.0 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl(1) F(2) 3.372(5) ? . 2_656
Cl(1) N(1) 3.457(7) ? . 2_666
Cl(1) N(4) 3.571(6) ? . 1_655
Cl(1) C(26) 3.352(8) ? . 2_656
Cl(1) C(29) 3.390(8) ? . 2_666
Cl(1) C(42) 3.528(12) ? . 2_666
Cl(2) F(4) 3.396(8) ? . 2_575
Cl(2) C(2) 3.587(6) ? . .
Cl(2) C(8) 3.518(8) ? . .
Cl(2) C(9) 3.402(8) ? . .
Cl(2) C(12) 3.483(11) ? . 2_575
Cl(3) C(19) 3.471(9) ? . 2_566
S(1) C(37) 3.470(9) ? . 1_455
F(1) F(3) 2.714(6) ? . 1_446
F(1) O(7) 3.527(6) ? . 2_556
F(1) N(2) 3.388(8) ? . 2_556
F(1) C(14) 3.434(9) ? . 1_546
F(1) C(31) 3.518(9) ? . 2_556
F(2) Cl(1) 3.372(5) ? . 2_656
F(2) O(1) 3.410(5) ? . 2_655
F(2) O(2) 3.300(5) ? . 2_655
F(2) O(3) 3.468(6) ? . 1_645
F(2) O(4) 3.536(5) ? . 1_645
F(2) C(1) 2.991(6) ? . 2_655
F(2) C(2) 3.118(7) ? . 2_655
F(2) C(3) 3.386(9) ? . 1_545
F(2) C(4) 3.129(8) ? . 1_545
F(2) C(7) 3.553(7) ? . 2_655
F(2) C(8) 3.221(8) ? . 1_645
F(2) C(9) 3.450(9) ? . 1_645
F(3) F(1) 2.714(6) ? . 1_664
F(3) F(4) 3.144(7) ? . 2_575
F(3) O(4) 3.401(6) ? . 1_655
F(3) N(1) 3.128(6) ? . 2_665
F(3) N(2) 3.096(6) ? . 2_665
F(3) C(29) 3.106(6) ? . 2_665
F(3) C(30) 3.578(6) ? . 2_665
F(3) C(31) 3.048(7) ? . 2_665
F(4) Cl(2) 3.396(8) ? . 2_575
F(4) F(3) 3.144(7) ? . 2_575
F(4) C(4) 3.099(8) ? . 2_575
F(4) C(5) 2.880(9) ? . 2_575
F(4) C(6) 3.308(10) ? . 2_575
O(1) F(2) 3.410(5) ? . 2_655
O(1) C(4) 3.485(7) ? . 2_665
O(1) C(42) 3.593(14) ? . .
O(2) F(2) 3.300(5) ? . 2_655
O(3) F(2) 3.468(6) ? . 1_465
O(3) C(42) 3.585(14) ? . .
O(4) F(2) 3.536(5) ? . 1_465
O(4) F(3) 3.401(6) ? . 1_455
O(7) F(1) 3.527(6) ? . 2_556
N(1) Cl(1) 3.457(7) ? . 2_666
N(1) F(3) 3.128(6) ? . 2_665
N(2) F(1) 3.388(8) ? . 2_556
N(2) F(3) 3.096(6) ? . 2_665
N(4) Cl(1) 3.571(6) ? . 1_455
N(4) C(37) 3.430(12) ? . 1_455
N(4) C(38) 3.379(11) ? . 1_455
C(1) F(2) 2.991(6) ? . 2_655
C(2) Cl(2) 3.587(6) ? . .
C(2) F(2) 3.118(7) ? . 2_655
C(3) F(2) 3.386(9) ? . 1_565
C(3) C(3) 3.320(8) ? . 2_665
C(4) F(2) 3.129(8) ? . 1_565
C(4) F(4) 3.099(8) ? . 2_575
C(4) O(1) 3.485(7) ? . 2_665
C(5) F(4) 2.880(9) ? . 2_575
C(6) F(4) 3.308(10) ? . 2_575
C(7) F(2) 3.553(7) ? . 2_655
C(7) C(21) 3.587(9) ? . 1_564
C(8) Cl(2) 3.518(8) ? . .
C(8) F(2) 3.221(8) ? . 1_465
C(9) Cl(2) 3.402(8) ? . .
C(9) F(2) 3.450(9) ? . 1_465
C(9) C(25) 3.510(10) ? . 1_465
C(9) C(26) 3.398(10) ? . 1_465
C(10) C(25) 3.411(11) ? . 1_465
C(10) C(26) 3.397(12) ? . 1_465
C(10) C(42) 3.589(12) ? . .
C(11) C(24) 3.335(12) ? . 1_465
C(11) C(25) 3.564(13) ? . 1_465
C(12) Cl(2) 3.483(11) ? . 2_575
C(13) C(13) 3.375(13) ? . 2_475
C(14) F(1) 3.434(9) ? . 1_564
C(17) C(17) 3.583(10) ? . 2_556
C(19) Cl(3) 3.471(9) ? . 2_566
C(21) C(7) 3.587(9) ? . 1_546
C(23) C(37) 3.523(12) ? . 2_656
C(24) C(11) 3.335(12) ? . 1_645
C(24) C(37) 3.473(11) ? . 2_656
C(25) C(9) 3.510(10) ? . 1_645
C(25) C(10) 3.411(11) ? . 1_645
C(25) C(11) 3.564(13) ? . 1_645
C(26) Cl(1) 3.352(8) ? . 2_656
C(26) C(9) 3.398(10) ? . 1_645
C(26) C(10) 3.397(12) ? . 1_645
C(27) C(38) 3.581(12) ? . 2_656
C(29) Cl(1) 3.390(8) ? . 2_666
C(29) F(3) 3.106(6) ? . 2_665
C(30) F(3) 3.578(6) ? . 2_665
C(30) C(39) 3.504(14) ? . 2_666
C(31) F(1) 3.518(9) ? . 2_556
C(31) F(3) 3.048(7) ? . 2_665
C(32) C(39) 3.428(12) ? . 2_666
C(34) C(37) 3.600(12) ? . 1_455
C(34) C(38) 3.472(11) ? . 1_455
C(37) S(1) 3.470(9) ? . 1_655
C(37) N(4) 3.430(12) ? . 1_655
C(37) C(23) 3.523(12) ? . 2_656
C(37) C(24) 3.473(11) ? . 2_656
C(37) C(34) 3.600(12) ? . 1_655
C(38) N(4) 3.379(11) ? . 1_655
C(38) C(27) 3.581(12) ? . 2_656
C(38) C(34) 3.472(11) ? . 1_655
C(39) C(30) 3.504(14) ? . 2_666
C(39) C(32) 3.428(12) ? . 2_666
C(40) C(40) 3.457(17) ? . 2_666
C(42) Cl(1) 3.528(12) ? . 2_666
C(42) O(1) 3.593(14) ? . .
C(42) O(3) 3.585(14) ? . .
C(42) C(10) 3.589(12) ? . .
Cl(1) H(1) 3.171 ? . 2_666
Cl(1) H(24) 3.117 ? . 2_666
Cl(1) H(25) 3.105 ? . 2_666
Cl(2) H(11) 3.153 ? . 1_564
Cl(3) H(5) 3.365 ? . .
Cl(3) H(7) 3.508 ? . 2_575
Cl(3) H(14) 3.413 ? . 1_565
Cl(3) H(18) 3.052 ? . 2_666
S(1) H(18) 3.244 ? . 1_455
F(1) H(8) 2.655 ? . 1_546
F(1) H(13) 2.775 ? . 2_556
F(2) H(1) 2.905 ? . 1_545
F(2) H(2) 2.390 ? . 1_545
F(3) H(8) 2.852 ? . 1_655
F(4) H(2) 3.386 ? . 2_575
F(4) H(7) 3.433 ? . 2_475
F(4) H(8) 3.502 ? . 2_475
F(4) H(25) 3.482 ? . 2_575
O(1) H(2) 3.005 ? . 2_665
O(1) H(24) 3.043 ? . .
O(1) H(25) 3.485 ? . .
O(2) H(11) 3.148 ? . 1_564
O(2) H(15) 3.298 ? . 2_655
O(3) H(15) 3.527 ? . 1_465
O(3) H(24) 2.724 ? . .
O(4) H(2) 2.909 ? . 1_455
O(4) H(11) 3.253 ? . 1_564
O(5) H(10) 3.182 ? . 2_556
O(6) H(3) 2.826 ? . 1_546
O(6) H(23) 3.197 ? . 2_656
O(7) H(6) 3.594 ? . 1_645
O(7) H(10) 2.768 ? . 2_556
N(2) H(3) 2.869 ? . 2_665
N(2) H(19) 3.469 ? . 2_666
N(3) H(17) 3.577 ? . 1_455
N(4) H(18) 3.477 ? . 1_455
N(4) H(21) 3.582 ? . 2_666
C(1) H(2) 3.499 ? . 2_665
C(1) H(24) 3.578 ? . .
C(2) H(1) 3.577 ? . 2_665
C(2) H(25) 3.464 ? . .
C(3) H(1) 2.947 ? . 2_665
C(3) H(25) 2.922 ? . .
C(4) H(1) 3.230 ? . 2_665
C(4) H(25) 3.553 ? . .
C(6) H(12) 2.907 ? . 1_564
C(6) H(19) 3.211 ? . 1_554
C(7) H(12) 2.763 ? . 1_564
C(7) H(15) 3.533 ? . 2_655
C(7) H(22) 3.574 ? . 2_665
C(7) H(23) 3.575 ? . 2_665
C(8) H(2) 3.405 ? . 1_455
C(8) H(24) 3.232 ? . .
C(9) H(24) 3.436 ? . .
C(10) H(24) 3.163 ? . .
C(11) H(13) 3.491 ? . 1_465
C(12) H(7) 3.297 ? . 2_475
C(13) H(7) 2.911 ? . 2_475
C(14) H(2) 3.478 ? . 1_455
C(14) H(14) 3.523 ? . 1_465
C(15) H(23) 3.469 ? . 2_656
C(16) H(23) 3.288 ? . 2_656
C(17) H(9) 3.018 ? . 2_556
C(17) H(17) 3.332 ? . 1_455
C(18) H(9) 3.382 ? . 2_556
C(18) H(13) 3.429 ? . 2_556
C(18) H(17) 3.314 ? . 1_455
C(18) H(18) 3.446 ? . 1_455
C(19) H(13) 3.457 ? . 2_556
C(20) H(4) 3.447 ? . 1_546
C(21) H(4) 3.118 ? . 1_546
C(21) H(23) 3.027 ? . 2_656
C(22) H(6) 3.597 ? . 1_645
C(22) H(10) 3.413 ? . 2_556
C(23) H(6) 3.413 ? . 1_645
C(23) H(18) 3.564 ? . 2_656
C(24) H(6) 3.388 ? . 1_645
C(24) H(10) 3.488 ? . 2_556
C(24) H(18) 3.170 ? . 2_656
C(25) H(18) 3.398 ? . 2_656
C(25) H(25) 3.249 ? . 1_545
C(26) H(2) 3.475 ? . 1_545
C(26) H(5) 3.456 ? . 1_645
C(27) H(5) 3.332 ? . 1_645
C(27) H(22) 3.096 ? . 1_545
C(28) H(5) 3.444 ? . 1_645
C(28) H(20) 3.145 ? . 1_545
C(28) H(22) 3.481 ? . 1_545
C(29) H(21) 3.190 ? . 1_455
C(30) H(19) 3.258 ? . 2_666
C(30) H(21) 3.150 ? . 1_455
C(31) H(3) 3.279 ? . 2_665
C(31) H(19) 3.168 ? . 2_666
C(32) H(19) 3.522 ? . 2_666
C(32) H(21) 3.080 ? . 1_455
C(34) H(21) 3.333 ? . 2_666
C(35) H(20) 3.400 ? . 2_666
C(36) H(9) 3.571 ? . 1_655
C(36) H(10) 3.450 ? . 1_655
C(39) H(22) 3.119 ? . 2_666
C(40) H(16) 3.247 ? . 1_565
C(40) H(20) 2.995 ? . 2_666
C(40) H(22) 3.333 ? . 2_666
C(41) H(4) 3.106 ? . 2_665
C(41) H(15) 3.119 ? . 1_565
C(41) H(19) 3.588 ? . 2_666
C(42) H(1) 3.374 ? . .
C(42) H(5) 3.314 ? . .
C(42) H(14) 3.352 ? . 1_565
H(1) Cl(1) 3.171 ? . 2_666
H(1) F(2) 2.905 ? . 1_565
H(1) C(2) 3.577 ? . 2_665
H(1) C(3) 2.947 ? . 2_665
H(1) C(4) 3.230 ? . 2_665
H(1) C(42) 3.374 ? . .
H(1) H(1) 2.856 ? . 2_665
H(1) H(2) 3.325 ? . 2_665
H(1) H(24) 3.392 ? . .
H(1) H(25) 2.618 ? . .
H(2) F(2) 2.390 ? . 1_565
H(2) F(4) 3.386 ? . 2_575
H(2) O(1) 3.005 ? . 2_665
H(2) O(4) 2.909 ? . 1_655
H(2) C(1) 3.499 ? . 2_665
H(2) C(8) 3.405 ? . 1_655
H(2) C(14) 3.478 ? . 1_655
H(2) C(26) 3.475 ? . 1_565
H(2) H(1) 3.325 ? . 2_665
H(2) H(8) 3.035 ? . 1_655
H(2) H(14) 3.287 ? . 1_565
H(3) O(6) 2.826 ? . 1_564
H(3) N(2) 2.869 ? . 2_665
H(3) C(31) 3.279 ? . 2_665
H(3) H(12) 2.713 ? . 1_564
H(3) H(19) 2.819 ? . 1_554
H(3) H(22) 3.554 ? . 2_665
H(3) H(23) 3.252 ? . 2_665
H(4) C(20) 3.447 ? . 1_564
H(4) C(21) 3.118 ? . 1_564
H(4) C(41) 3.106 ? . 2_665
H(4) H(11) 3.116 ? . 1_564
H(4) H(12) 2.441 ? . 1_564
H(4) H(15) 3.026 ? . 2_655
H(4) H(21) 3.112 ? . 2_665
H(4) H(22) 2.873 ? . 2_665
H(4) H(23) 2.813 ? . 2_665
H(5) Cl(3) 3.365 ? . .
H(5) C(26) 3.456 ? . 1_465
H(5) C(27) 3.332 ? . 1_465
H(5) C(28) 3.444 ? . 1_465
H(5) C(42) 3.314 ? . .
H(5) H(24) 2.719 ? . .
H(6) O(7) 3.594 ? . 1_465
H(6) C(22) 3.597 ? . 1_465
H(6) C(23) 3.413 ? . 1_465
H(6) C(24) 3.388 ? . 1_465
H(6) H(13) 3.481 ? . 1_465
H(7) Cl(3) 3.508 ? . 2_575
H(7) F(4) 3.433 ? . 2_475
H(7) C(12) 3.297 ? . 2_475
H(7) C(13) 2.911 ? . 2_475
H(7) H(7) 2.714 ? . 2_475
H(7) H(25) 3.420 ? . 2_575
H(8) F(1) 2.655 ? . 1_564
H(8) F(3) 2.852 ? . 1_455
H(8) F(4) 3.502 ? . 2_475
H(8) H(2) 3.035 ? . 1_455
H(8) H(11) 3.273 ? . 1_564
H(9) C(17) 3.018 ? . 2_556
H(9) C(18) 3.382 ? . 2_556
H(9) C(36) 3.571 ? . 1_455
H(9) H(9) 2.680 ? . 2_556
H(9) H(10) 3.335 ? . 2_556
H(9) H(17) 2.777 ? . 1_455
H(10) O(5) 3.182 ? . 2_556
H(10) O(7) 2.768 ? . 2_556
H(10) C(22) 3.413 ? . 2_556
H(10) C(24) 3.488 ? . 2_556
H(10) C(36) 3.450 ? . 1_455
H(10) H(9) 3.335 ? . 2_556
H(10) H(13) 2.884 ? . 2_556
H(10) H(17) 2.743 ? . 1_455
H(10) H(18) 3.140 ? . 1_455
H(11) Cl(2) 3.153 ? . 1_546
H(11) O(2) 3.148 ? . 1_546
H(11) O(4) 3.253 ? . 1_546
H(11) H(4) 3.116 ? . 1_546
H(11) H(8) 3.273 ? . 1_546
H(12) C(6) 2.907 ? . 1_546
H(12) C(7) 2.763 ? . 1_546
H(12) H(3) 2.713 ? . 1_546
H(12) H(4) 2.441 ? . 1_546
H(12) H(23) 2.883 ? . 2_656
H(13) F(1) 2.775 ? . 2_556
H(13) C(11) 3.491 ? . 1_645
H(13) C(18) 3.429 ? . 2_556
H(13) C(19) 3.457 ? . 2_556
H(13) H(6) 3.481 ? . 1_645
H(13) H(10) 2.884 ? . 2_556
H(13) H(18) 3.282 ? . 2_656
H(14) Cl(3) 3.413 ? . 1_545
H(14) C(14) 3.523 ? . 1_645
H(14) C(42) 3.352 ? . 1_545
H(14) H(2) 3.287 ? . 1_545
H(14) H(25) 2.561 ? . 1_545
H(15) O(2) 3.298 ? . 2_655
H(15) O(3) 3.527 ? . 1_645
H(15) C(7) 3.533 ? . 2_655
H(15) C(41) 3.119 ? . 1_545
H(15) H(4) 3.026 ? . 2_655
H(15) H(20) 3.569 ? . 1_545
H(15) H(21) 2.941 ? . 1_545
H(15) H(22) 2.439 ? . 1_545
H(16) C(40) 3.247 ? . 1_545
H(16) H(20) 2.379 ? . 1_545
H(16) H(22) 3.178 ? . 1_545
H(17) N(3) 3.577 ? . 1_655
H(17) C(17) 3.332 ? . 1_655
H(17) C(18) 3.314 ? . 1_655
H(17) H(9) 2.777 ? . 1_655
H(17) H(10) 2.743 ? . 1_655
H(18) Cl(3) 3.052 ? . 2_666
H(18) S(1) 3.244 ? . 1_655
H(18) N(4) 3.477 ? . 1_655
H(18) C(18) 3.446 ? . 1_655
H(18) C(23) 3.564 ? . 2_656
H(18) C(24) 3.170 ? . 2_656
H(18) C(25) 3.398 ? . 2_656
H(18) H(10) 3.140 ? . 1_655
H(18) H(13) 3.282 ? . 2_656
H(19) N(2) 3.469 ? . 2_666
H(19) C(6) 3.211 ? . 1_556
H(19) C(30) 3.258 ? . 2_666
H(19) C(31) 3.168 ? . 2_666
H(19) C(32) 3.522 ? . 2_666
H(19) C(41) 3.588 ? . 2_666
H(19) H(3) 2.819 ? . 1_556
H(19) H(22) 2.795 ? . 2_666
H(20) C(28) 3.145 ? . 1_565
H(20) C(35) 3.400 ? . 2_666
H(20) C(40) 2.995 ? . 2_666
H(20) H(15) 3.569 ? . 1_565
H(20) H(16) 2.379 ? . 1_565
H(20) H(20) 2.792 ? . 2_666
H(20) H(22) 3.171 ? . 2_666
H(21) N(4) 3.582 ? . 2_666
H(21) C(29) 3.190 ? . 1_655
H(21) C(30) 3.150 ? . 1_655
H(21) C(32) 3.080 ? . 1_655
H(21) C(34) 3.333 ? . 2_666
H(21) H(4) 3.112 ? . 2_665
H(21) H(15) 2.941 ? . 1_565
H(22) C(7) 3.574 ? . 2_665
H(22) C(27) 3.096 ? . 1_565
H(22) C(28) 3.481 ? . 1_565
H(22) C(39) 3.119 ? . 2_666
H(22) C(40) 3.333 ? . 2_666
H(22) H(3) 3.554 ? . 2_665
H(22) H(4) 2.873 ? . 2_665
H(22) H(15) 2.439 ? . 1_565
H(22) H(16) 3.178 ? . 1_565
H(22) H(19) 2.795 ? . 2_666
H(22) H(20) 3.171 ? . 2_666
H(23) O(6) 3.197 ? . 2_656
H(23) C(7) 3.575 ? . 2_665
H(23) C(15) 3.469 ? . 2_656
H(23) C(16) 3.288 ? . 2_656
H(23) C(21) 3.027 ? . 2_656
H(23) H(3) 3.252 ? . 2_665
H(23) H(4) 2.813 ? . 2_665
H(23) H(12) 2.883 ? . 2_656
H(24) Cl(1) 3.117 ? . 2_666
H(24) O(1) 3.043 ? . .
H(24) O(3) 2.724 ? . .
H(24) C(1) 3.578 ? . .
H(24) C(8) 3.232 ? . .
H(24) C(9) 3.436 ? . .
H(24) C(10) 3.163 ? . .
H(24) H(1) 3.392 ? . .
H(24) H(5) 2.719 ? . .
H(25) Cl(1) 3.105 ? . 2_666
H(25) F(4) 3.482 ? . 2_575
H(25) O(1) 3.485 ? . .
H(25) C(2) 3.464 ? . .
H(25) C(3) 2.922 ? . .
H(25) C(4) 3.553 ? . .
H(25) C(25) 3.249 ? . 1_565
H(25) H(1) 2.618 ? . .
H(25) H(7) 3.420 ? . 2_575
H(25) H(14) 2.561 ? . 1_565

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================


