 
data_92car018
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C24 H27 Cl2 N4 O8.50 Pt'
_chemical_formula_weight          773.49
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pt'  'Pt'  -1.7033   8.3905
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    8.365(2)
_cell_length_b                    12.065(5)
_cell_length_c                    14.319(9)
_cell_angle_alpha                 94.730(10)
_cell_angle_beta                  92.950(10)
_cell_angle_gamma                 94.99(2)
_cell_volume                      1432.2(11)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unknown
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.45
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.12
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.794
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              758
_exptl_absorpt_coefficient_mu     5.139
_exptl_absorpt_correction_type    Empirical
_exptl_absorpt_correction_T_min   0.2057
_exptl_absorpt_correction_T_max   0.5775
_exptl_absorpt_process_details    
;
DIFABS (N. Walker and D. Stuart, Acta Cryst., 1983, A39, 158-166) adapted for FAST geometry by A. Karaulov, Univ. of Cardiff, 1990)
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'
_diffrn_reflns_number             3116
_diffrn_reflns_av_R_equivalents   0.0417
_diffrn_reflns_av_sigmaI/netI     0.0017
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          2.32
_diffrn_reflns_theta_max          27.49
_reflns_number_total              3115
_reflns_number_gt                 3115
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SNOOPI (K. Davies, Univ. of Oxford, 1983'
_computing_publication_material   SHELXL97
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        0
_refine_ls_number_reflns          3115
_refine_ls_number_parameters      433
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0320
_refine_ls_R_factor_gt            0.0320
_refine_ls_wR_factor_ref          0.0921
_refine_ls_wR_factor_gt           0.0921
_refine_ls_goodness_of_fit_ref    0.996
_refine_ls_restrained_S_all       0.996
_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
Pt Pt 0.23839(4) 0.28188(3) 0.27866(2) 0.04652(14) Uani 1 1 d . . .
N1 N 0.1264(8) 0.2604(6) 0.3973(5) 0.0485(16) Uani 1 1 d . . .
N2 N 0.3168(8) 0.4266(5) 0.3524(4) 0.0435(15) Uani 1 1 d . . .
C1 C 0.0349(11) 0.1673(8) 0.4140(6) 0.057(2) Uani 1 1 d . . .
H1 H 0.0158 0.1086 0.3673 0.070(8) Uiso 1 1 calc R . .
C2 C -0.0308(12) 0.1585(8) 0.5003(7) 0.062(2) Uani 1 1 d . . .
H2 H -0.0925 0.0933 0.5108 0.070(8) Uiso 1 1 calc R . .
C3 C -0.0068(11) 0.2440(8) 0.5709(6) 0.057(2) Uani 1 1 d . . .
C4 C 0.0877(10) 0.3401(8) 0.5504(6) 0.054(2) Uani 1 1 d . . .
H4 H 0.1079 0.3998 0.5961 0.070(8) Uiso 1 1 calc R . .
C5 C 0.1508(10) 0.3474(7) 0.4640(5) 0.0467(18) Uani 1 1 d . . .
C6 C 0.2548(10) 0.4449(6) 0.4379(5) 0.0429(17) Uani 1 1 d . . .
C7 C 0.2880(10) 0.5444(7) 0.4920(6) 0.052(2) Uani 1 1 d . . .
H7 H 0.2425 0.5540 0.5497 0.070(8) Uiso 1 1 calc R . .
C8 C 0.3869(11) 0.6301(7) 0.4627(7) 0.054(2) Uani 1 1 d . . .
C9 C 0.4546(11) 0.6093(8) 0.3771(7) 0.058(2) Uani 1 1 d . . .
H9 H 0.5260 0.6637 0.3557 0.070(8) Uiso 1 1 calc R . .
C10 C 0.4177(10) 0.5095(7) 0.3236(5) 0.0496(19) Uani 1 1 d . . .
H10 H 0.4631 0.4986 0.2660 0.070(8) Uiso 1 1 calc R . .
C11 C -0.0755(15) 0.2327(11) 0.6641(7) 0.084(3) Uani 1 1 d . . .
H11A H 0.0086 0.2487 0.7128 0.125 Uiso 1 1 calc R . .
H11B H -0.1235 0.1578 0.6664 0.125 Uiso 1 1 calc R . .
H11C H -0.1556 0.2843 0.6731 0.125 Uiso 1 1 calc R . .
C12 C 0.4236(14) 0.7371(8) 0.5211(7) 0.069(3) Uani 1 1 d . . .
H12A H 0.3658 0.7353 0.5772 0.103 Uiso 1 1 calc R . .
H12B H 0.3920 0.7973 0.4865 0.103 Uiso 1 1 calc R . .
H12C H 0.5370 0.7483 0.5375 0.103 Uiso 1 1 calc R . .
N3 N 0.3542(8) 0.3081(6) 0.1610(5) 0.0488(16) Uani 1 1 d . . .
N4 N 0.1469(9) 0.1363(6) 0.2107(5) 0.0512(17) Uani 1 1 d . . .
C13 C 0.2942(11) 0.3698(6) 0.0954(6) 0.0493(18) Uani 1 1 d . . .
H13 H 0.2047 0.4078 0.1082 0.070(8) Uiso 1 1 calc R . .
C14 C 0.3604(12) 0.3784(7) 0.0104(6) 0.057(2) Uani 1 1 d . . .
H14 H 0.3146 0.4205 -0.0335 0.070(8) Uiso 1 1 calc R . .
C15 C 0.4941(11) 0.3249(8) -0.0098(6) 0.059(2) Uani 1 1 d . . .
C16 C 0.5563(13) 0.2633(9) 0.0569(7) 0.069(3) Uani 1 1 d . . .
H16 H 0.6469 0.2260 0.0450 0.070(8) Uiso 1 1 calc R . .
C17 C 0.4867(11) 0.2556(9) 0.1414(7) 0.062(2) Uani 1 1 d . . .
H17 H 0.5316 0.2136 0.1859 0.070(8) Uiso 1 1 calc R . .
C18 C -0.0046(13) 0.1254(9) 0.1725(7) 0.070(3) Uani 1 1 d . . .
H18 H -0.0649 0.1866 0.1767 0.070(8) Uiso 1 1 calc R . .
C19 C -0.0729(16) 0.0261(12) 0.1272(8) 0.093(4) Uani 1 1 d . . .
H19 H -0.1781 0.0216 0.1018 0.070(8) Uiso 1 1 calc R . .
C20 C 0.0115(16) -0.0661(10) 0.1189(6) 0.078(3) Uani 1 1 d . . .
C21 C 0.1676(16) -0.0548(9) 0.1568(8) 0.080(3) Uani 1 1 d . . .
H21 H 0.2303 -0.1148 0.1515 0.070(8) Uiso 1 1 calc R . .
C22 C 0.2299(14) 0.0455(9) 0.2022(7) 0.068(3) Uani 1 1 d . . .
H22 H 0.3346 0.0511 0.2285 0.070(8) Uiso 1 1 calc R . .
C23 C 0.5662(17) 0.3332(10) -0.1051(7) 0.087(4) Uani 1 1 d . . .
H23A H 0.6598 0.2926 -0.1074 0.130 Uiso 1 1 calc R . .
H23B H 0.5957 0.4102 -0.1139 0.130 Uiso 1 1 calc R . .
H23C H 0.4883 0.3020 -0.1539 0.130 Uiso 1 1 calc R . .
C24 C -0.066(2) -0.1790(12) 0.0731(10) 0.139(8) Uani 1 1 d . . .
H24A H -0.1277 -0.2164 0.1181 0.208 Uiso 1 1 calc R . .
H24B H 0.0159 -0.2244 0.0524 0.208 Uiso 1 1 calc R . .
H24C H -0.1361 -0.1667 0.0203 0.208 Uiso 1 1 calc R . .
Cl1 Cl 0.3723(5) 0.0512(3) 0.6999(3) 0.1074(11) Uani 1 1 d . . .
Cl2 Cl 0.1276(3) 0.5475(3) 0.79005(19) 0.0771(7) Uani 1 1 d . . .
O1A O 0.368(2) -0.0580(19) 0.717(2) 0.120(9) Uani 0.55 1 d P . .
O2A O 0.519(3) 0.111(2) 0.681(2) 0.115(7) Uani 0.55 1 d P . .
O3A O 0.320(11) -0.033(7) 0.653(7) 0.59(8) Uani 0.55 1 d P . .
O4A O 0.413(4) 0.050(6) 0.799(3) 0.22(3) Uani 0.55 1 d P . .
O1B O 0.379(10) 0.129(6) 0.754(6) 0.37(6) Uani 0.45 1 d P . .
O2B O 0.494(6) 0.053(4) 0.637(3) 0.21(3) Uani 0.45 1 d P . .
O3B O 0.247(5) 0.057(3) 0.647(4) 0.18(2) Uani 0.45 1 d P . .
O4B O 0.231(9) 0.105(8) 0.705(5) 0.32(5) Uani 0.45 1 d P . .
O5A O 0.237(2) 0.4668(18) 0.7919(14) 0.110(6) Uani 0.75 1 d P . .
O6A O 0.111(4) 0.619(2) 0.8683(18) 0.108(8) Uani 0.75 1 d P . .
O7A O -0.022(2) 0.4992(17) 0.7483(14) 0.125(8) Uani 0.75 1 d P . .
O8A O 0.189(3) 0.6330(16) 0.7288(13) 0.139(7) Uani 0.75 1 d P . .
O5B O 0.281(7) 0.504(5) 0.813(4) 0.099(19) Uiso 0.25 1 d P . .
O6B O 0.110(12) 0.572(7) 0.886(6) 0.10(3) Uani 0.25 1 d P . .
O7B O -0.015(7) 0.472(4) 0.804(5) 0.120(19) Uani 0.25 1 d P . .
O8B O 0.103(5) 0.576(3) 0.706(3) 0.083(10) Uani 0.25 1 d P . .
O9 O 0.313(4) 0.025(2) 0.438(2) 0.164(10) Uani 0.50 1 d P . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Pt N2 2.005(6) . ?
Pt N1 2.006(7) . ?
Pt N4 2.007(7) . ?
Pt N3 2.020(7) . ?
N1 C1 1.348(11) . ?
N1 C5 1.354(11) . ?
N2 C10 1.357(11) . ?
N2 C6 1.363(10) . ?
C1 C2 1.387(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(13) . ?
C3 C11 1.492(13) . ?
C4 C5 1.377(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.486(11) . ?
C6 C7 1.372(11) . ?
C7 C8 1.374(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.390(14) . ?
C8 C12 1.479(13) . ?
C9 C10 1.375(13) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
N3 C13 1.350(11) . ?
N3 C17 1.354(12) . ?
N4 C18 1.345(13) . ?
N4 C22 1.347(13) . ?
C13 C14 1.370(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(14) . ?
C15 C23 1.527(13) . ?
C16 C17 1.376(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.377(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(18) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(17) . ?
C20 C24 1.537(15) . ?
C21 C22 1.373(15) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Cl1 O1B 1.17(4) . ?
Cl1 O3A 1.20(3) . ?
Cl1 O3B 1.27(3) . ?
Cl1 O1A 1.359(19) . ?
Cl1 O2B 1.40(5) . ?
Cl1 O2A 1.41(2) . ?
Cl1 O4B 1.40(4) . ?
Cl1 O4A 1.45(4) . ?
Cl2 O5B 1.46(7) . ?
Cl2 O8B 1.29(4) . ?
Cl2 O6A 1.38(3) . ?
Cl2 O6B 1.40(9) . ?
Cl2 O7A 1.418(16) . ?
Cl2 O5A 1.396(16) . ?
Cl2 O8A 1.482(16) . ?
Cl2 O7B 1.47(6) . ?
O1A O3A 1.07(12) . ?
O1A O4A 1.68(6) . ?
O2A O2B 0.91(4) . ?
O2A O1B 1.62(8) . ?
O3A O3B 1.29(11) . ?
O3A O2B 1.75(7) . ?
O4A O1B 1.24(11) . ?
O1B O4B 1.39(9) . ?
O3B O4B 0.99(8) . ?
O5A O5B 0.60(6) . ?
O6A O6B 0.64(7) . ?
O7A O7B 0.89(6) . ?
O7A O8B 1.52(5) . ?
O8A O8B 0.97(4) . ?
O5B O6B 2.00(12) . ?
 
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 Pt N1 80.6(3) . . ?
N2 Pt N4 176.0(3) . . ?
N1 Pt N4 95.7(3) . . ?
N2 Pt N3 97.6(3) . . ?
N1 Pt N3 178.2(3) . . ?
N4 Pt N3 86.1(3) . . ?
C1 N1 C5 120.0(7) . . ?
C1 N1 Pt 124.8(6) . . ?
C5 N1 Pt 115.1(5) . . ?
C10 N2 C6 117.4(7) . . ?
C10 N2 Pt 126.6(5) . . ?
C6 N2 Pt 116.0(5) . . ?
N1 C1 C2 120.4(9) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 121.6(9) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 116.3(8) . . ?
C2 C3 C11 121.1(9) . . ?
C4 C3 C11 122.6(9) . . ?
C5 C4 C3 121.2(8) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
N1 C5 C4 120.5(8) . . ?
N1 C5 C6 115.2(7) . . ?
C4 C5 C6 124.3(7) . . ?
N2 C6 C7 121.8(7) . . ?
N2 C6 C5 112.9(6) . . ?
C7 C6 C5 125.3(7) . . ?
C6 C7 C8 121.4(8) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 116.4(8) . . ?
C7 C8 C12 121.5(9) . . ?
C9 C8 C12 122.0(9) . . ?
C10 C9 C8 121.0(9) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N2 C10 C9 121.9(8) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 N3 C17 117.7(8) . . ?
C13 N3 Pt 121.3(6) . . ?
C17 N3 Pt 120.7(6) . . ?
C18 N4 C22 117.0(9) . . ?
C18 N4 Pt 120.2(7) . . ?
C22 N4 Pt 122.9(7) . . ?
N3 C13 C14 122.3(9) . . ?
N3 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 120.2(9) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 117.7(9) . . ?
C16 C15 C23 122.2(10) . . ?
C14 C15 C23 120.1(10) . . ?
C15 C16 C17 120.9(10) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
N3 C17 C16 121.2(9) . . ?
N3 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N4 C18 C19 121.9(11) . . ?
N4 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 121.1(11) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 117.2(10) . . ?
C19 C20 C24 121.5(13) . . ?
C21 C20 C24 121.3(14) . . ?
C22 C21 C20 119.6(11) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N4 C22 C21 123.3(11) . . ?
N4 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1B Cl1 O3A 160(5) . . ?
O1B Cl1 O3B 106(5) . . ?
O3A Cl1 O3B 63(6) . . ?
O1B Cl1 O1A 128(5) . . ?
O3A Cl1 O1A 49(6) . . ?
O3B Cl1 O1A 105(2) . . ?
O1B Cl1 O2B 115(4) . . ?
O3A Cl1 O2B 84(4) . . ?
O3B Cl1 O2B 103(3) . . ?
O1A Cl1 O2B 99(3) . . ?
O1B Cl1 O2A 77(4) . . ?
O3A Cl1 O2A 122(4) . . ?
O3B Cl1 O2A 120(3) . . ?
O1A Cl1 O2A 120.4(14) . . ?
O2B Cl1 O2A 37.8(15) . . ?
O1B Cl1 O4B 65(5) . . ?
O3A Cl1 O4B 99(5) . . ?
O3B Cl1 O4B 43(4) . . ?
O1A Cl1 O4B 119(4) . . ?
O2B Cl1 O4B 132(3) . . ?
O2A Cl1 O4B 121(4) . . ?
O1B Cl1 O4A 55(5) . . ?
O3A Cl1 O4A 121(6) . . ?
O3B Cl1 O4A 137(3) . . ?
O1A Cl1 O4A 74(2) . . ?
O2B Cl1 O4A 120(2) . . ?
O2A Cl1 O4A 95(2) . . ?
O4B Cl1 O4A 99(3) . . ?
O5B Cl2 O8B 118(3) . . ?
O5B Cl2 O6A 102(3) . . ?
O8B Cl2 O6A 122(2) . . ?
O5B Cl2 O6B 89(4) . . ?
O8B Cl2 O6B 147(4) . . ?
O6A Cl2 O6B 27(3) . . ?
O5B Cl2 O7A 134(2) . . ?
O8B Cl2 O7A 68(2) . . ?
O6A Cl2 O7A 112.5(17) . . ?
O6B Cl2 O7A 108(4) . . ?
O5B Cl2 O5A 24(2) . . ?
O8B Cl2 O5A 111(2) . . ?
O6A Cl2 O5A 120.6(15) . . ?
O6B Cl2 O5A 101(3) . . ?
O7A Cl2 O5A 110.0(12) . . ?
O5B Cl2 O8A 98(3) . . ?
O8B Cl2 O8A 40.2(18) . . ?
O6A Cl2 O8A 97.3(14) . . ?
O6B Cl2 O8A 123(4) . . ?
O7A Cl2 O8A 106.9(13) . . ?
O5A Cl2 O8A 107.7(12) . . ?
O5B Cl2 O7B 115(3) . . ?
O8B Cl2 O7B 104(3) . . ?
O6A Cl2 O7B 95(3) . . ?
O6B Cl2 O7B 79(5) . . ?
O7A Cl2 O7B 36(2) . . ?
O5A Cl2 O7B 96(2) . . ?
O8A Cl2 O7B 142(2) . . ?
O3A O1A Cl1 58(3) . . ?
O3A O1A O4A 112(4) . . ?
Cl1 O1A O4A 55.5(16) . . ?
O2B O2A Cl1 70(3) . . ?
O2B O2A O1B 114(4) . . ?
Cl1 O2A O1B 44.6(14) . . ?
O1A O3A Cl1 73(4) . . ?
O1A O3A O3B 124(5) . . ?
Cl1 O3A O3B 61(4) . . ?
O1A O3A O2B 93(5) . . ?
Cl1 O3A O2B 53(3) . . ?
O3B O3A O2B 85(6) . . ?
O1B O4A Cl1 51(3) . . ?
O1B O4A O1A 101(4) . . ?
Cl1 O4A O1A 50.8(18) . . ?
Cl1 O1B O4A 74(5) . . ?
Cl1 O1B O4B 66(3) . . ?
O4A O1B O4B 111(6) . . ?
Cl1 O1B O2A 58(3) . . ?
O4A O1B O2A 93(6) . . ?
O4B O1B O2A 108(5) . . ?
O2A O2B Cl1 72(4) . . ?
O2A O2B O3A 115(5) . . ?
Cl1 O2B O3A 43(2) . . ?
O4B O3B Cl1 75(4) . . ?
O4B O3B O3A 120(7) . . ?
Cl1 O3B O3A 56(3) . . ?
O3B O4B O1B 108(5) . . ?
O3B O4B Cl1 61(3) . . ?
O1B O4B Cl1 49(3) . . ?
O5B O5A Cl2 84(8) . . ?
O6B O6A Cl2 78(10) . . ?
O7B O7A Cl2 75(4) . . ?
O7B O7A O8B 127(4) . . ?
Cl2 O7A O8B 51.8(16) . . ?
O8B O8A Cl2 59(2) . . ?
O5A O5B Cl2 72(7) . . ?
O5A O5B O6B 96(9) . . ?
Cl2 O5B O6B 44(3) . . ?
O6A O6B Cl2 75(9) . . ?
O6A O6B O5B 99(10) . . ?
Cl2 O6B O5B 47(3) . . ?
O7A O7B Cl2 69(4) . . ?
O8A O8B Cl2 81(3) . . ?
O8A O8B O7A 137(4) . . ?
Cl2 O8B O7A 59.9(16) . . ?
 
_diffrn_measured_fraction_theta_max    0.474
_diffrn_reflns_theta_full              27.49
_diffrn_measured_fraction_theta_full   0.474
_refine_diff_density_max    1.396
_refine_diff_density_min   -0.571
_refine_diff_density_rms    0.107
