 
data_3
 
_audit_creation_method            'SHELXL-2017/1'
_shelx_SHELXL_version_number      '2017/1'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C36 H88 F12 N8 O10 P2 Pd Pt2' 
_chemical_formula_weight          1579.66

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'
 'Pd'  'Pd'  -0.9988   1.0072
 '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'
 'P'  'P'   0.1023   0.0942
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    11.331(2)
_cell_length_b                    22.019(5)
_cell_length_c                    12.253(3)
_cell_angle_alpha                 90
_cell_angle_beta                  95.145(3)
_cell_angle_gamma                 90
_cell_volume                      3044.8(11)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     9568
_cell_measurement_theta_min       1.8
_cell_measurement_theta_max       31.0
 
_exptl_crystal_description        block
_exptl_crystal_colour             green
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.723          
_exptl_crystal_F_000              1560
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.490
_exptl_crystal_size_mid           0.400
_exptl_crystal_size_min           0.360
_exptl_absorpt_coefficient_mu     5.015
_shelx_estimated_absorpt_T_min    0.193
_shelx_estimated_absorpt_T_max    0.265
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.675
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_process_details    'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.7107
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Rotating Anode'
_diffrn_measurement_device_type   'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method        dtprofit.ref
_diffrn_detector_area_resol_mean  14.6199
_diffrn_reflns_number             24184
_diffrn_reflns_av_unetI/netI      0.0281
_diffrn_reflns_av_R_equivalents   0.0274
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -28
_diffrn_reflns_limit_k_max        28
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          3.164
_diffrn_reflns_theta_max          27.488
_diffrn_reflns_theta_full         25.241
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              6969
_reflns_number_gt                 5966
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'CRYSTALCLEAR'
_computing_cell_refinement        'CRYSTALCLEAR'
_computing_data_reduction         'CRYSTALCLEAR'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics     'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material   'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_publ_section_references
;
Wakita, K. (2001). Yadokari-XG. Software for Crystal Structure Analyses.
Release of Software (Yadokari-XG 2009) for Crystal Structure Analyses, 
Kabuto, C., Akine, S., Nemoto, T. & Kwon, E. (2009). J. Cryst. Soc. Jpn.,
51, 218-224.
;

_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+0.4820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6969
_refine_ls_number_parameters      336
_refine_ls_number_restraints      10
_refine_ls_R_factor_all           0.0440
_refine_ls_R_factor_gt            0.0364
_refine_ls_wR_factor_ref          0.1036
_refine_ls_wR_factor_gt           0.0955
_refine_ls_goodness_of_fit_ref    1.123
_refine_ls_restrained_S_all       1.126
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Pt1 Pt 0.43999(2) 0.12195(2) 0.54996(2) 0.04792(8) Uani 1 1 d . . . . .
Pd1 Pd 0.500000 0.000000 0.500000 0.04539(12) Uani 1 2 d S . P . .
P1 P 0.63491(19) 0.24669(9) 0.85550(17) 0.0934(6) Uani 1 1 d . . . . .
N4 N 0.6184(4) 0.12708(16) 0.5666(4) 0.0585(11) Uani 1 1 d . . . . .
H4 H 0.647151 0.162097 0.585213 0.070 Uiso 1 1 calc R U . . .
O2 O 0.6674(3) 0.03195(15) 0.5181(3) 0.0665(9) Uani 1 1 d . . . . .
O1 O 0.4821(4) 0.02989(16) 0.3438(3) 0.0703(10) Uani 1 1 d . . . . .
N3 N 0.4292(4) 0.12559(16) 0.3849(4) 0.0588(11) Uani 1 1 d . . . . .
H3 H 0.410239 0.160408 0.356701 0.071 Uiso 1 1 calc R U . . .
N2 N 0.2580(4) 0.11477(19) 0.5377(4) 0.0653(11) Uani 1 1 d . . . . .
H2 H 0.226673 0.142458 0.490798 0.098 Uiso 1 1 calc R U . . .
H2A H 0.231988 0.120907 0.603244 0.098 Uiso 1 1 calc R U . . .
H2B H 0.236796 0.077833 0.513878 0.098 Uiso 1 1 calc R U . . .
N1 N 0.4457(5) 0.11520(19) 0.7180(4) 0.0674(12) Uani 1 1 d . . . . .
H1 H 0.430794 0.077065 0.736557 0.101 Uiso 1 1 calc R U . . .
H1A H 0.391506 0.139710 0.742582 0.101 Uiso 1 1 calc R U . . .
H1B H 0.517308 0.125912 0.747578 0.101 Uiso 1 1 calc R U . . .
C6 C 0.6958(4) 0.0850(2) 0.5531(4) 0.0539(10) Uani 1 1 d . . . . .
C1 C 0.4467(4) 0.0832(2) 0.3154(4) 0.0563(11) Uani 1 1 d . . . . .
F6 F 0.7725(5) 0.2532(2) 0.8619(6) 0.157(2) Uani 1 1 d . . . . .
F4 F 0.6252(5) 0.3181(2) 0.8467(5) 0.150(2) Uani 1 1 d . . . . .
C7 C 0.8293(5) 0.0954(3) 0.5795(5) 0.0708(14) Uani 1 1 d . . . . .
F1 F 0.6256(7) 0.2424(2) 0.7273(4) 0.159(2) Uani 1 1 d . . . . .
F2 F 0.6508(6) 0.1758(2) 0.8587(5) 0.160(2) Uani 1 1 d . . . . .
C2 C 0.4228(6) 0.0932(3) 0.1914(5) 0.0787(16) Uani 1 1 d . . . . .
C8 C 0.8601(6) 0.1603(4) 0.6132(8) 0.120(3) Uani 1 1 d . . . . .
H8 H 0.822219 0.170365 0.677865 0.181 Uiso 1 1 calc R U . . .
H8A H 0.833021 0.187432 0.554949 0.181 Uiso 1 1 calc R U . . .
H8B H 0.944372 0.164071 0.628127 0.181 Uiso 1 1 calc R U . . .
F5 F 0.4994(6) 0.2397(4) 0.8453(8) 0.215(4) Uani 1 1 d . . . . .
F3 F 0.6473(8) 0.2509(3) 0.9813(5) 0.209(4) Uani 1 1 d . . . . .
C9 C 0.8888(7) 0.0829(5) 0.4737(8) 0.140(4) Uani 1 1 d . . . . .
H9 H 0.972856 0.088519 0.487269 0.211 Uiso 1 1 calc R U . . .
H9A H 0.858025 0.110391 0.417425 0.211 Uiso 1 1 calc R U . . .
H9B H 0.872680 0.041831 0.450376 0.211 Uiso 1 1 calc R U . . .
C10 C 0.8721(8) 0.0509(5) 0.6662(11) 0.174(5) Uani 1 1 d . . . . .
H10 H 0.830939 0.057360 0.730332 0.262 Uiso 1 1 calc R U . . .
H10A H 0.955661 0.056301 0.684367 0.262 Uiso 1 1 calc R U . . .
H10B H 0.857341 0.010310 0.639630 0.262 Uiso 1 1 calc R U . . .
C3 C 0.4086(13) 0.1588(4) 0.1591(8) 0.183(6) Uani 1 1 d . . . . .
H3A H 0.404454 0.162247 0.080786 0.274 Uiso 1 1 calc R U . . .
H3B H 0.475252 0.181603 0.191095 0.274 Uiso 1 1 calc R U . . .
H3C H 0.337144 0.174527 0.184927 0.274 Uiso 1 1 calc R U . . .
C5 C 0.5235(16) 0.0731(10) 0.1374(8) 0.305(13) Uani 1 1 d . . . . .
H5 H 0.539100 0.031140 0.154519 0.457 Uiso 1 1 calc R U . . .
H5A H 0.591527 0.097045 0.162109 0.457 Uiso 1 1 calc R U . . .
H5B H 0.507114 0.077683 0.059642 0.457 Uiso 1 1 calc R U . . .
C4 C 0.3177(16) 0.0602(8) 0.1530(9) 0.288(13) Uani 1 1 d . . . . .
H4A H 0.284868 0.077247 0.084832 0.432 Uiso 1 1 calc R U . . .
H4B H 0.260726 0.063031 0.206208 0.432 Uiso 1 1 calc R U . . .
H4C H 0.337454 0.018362 0.142347 0.432 Uiso 1 1 calc R U . . .
O3 O 0.2058(5) 0.1697(3) 0.7541(4) 0.1127(17) Uani 1 1 d . . . . .
C14 C 0.2068(11) 0.2337(5) 0.7424(8) 0.136(4) Uani 1 1 d . . . . .
H14 H 0.146440 0.246381 0.685812 0.163 Uiso 1 1 calc R U . . .
H14A H 0.283317 0.247235 0.722029 0.163 Uiso 1 1 calc R U . . .
C11 C 0.1625(10) 0.1543(5) 0.8517(8) 0.135(3) Uani 1 1 d . . . . .
H11 H 0.220989 0.131291 0.897104 0.162 Uiso 1 1 calc R U . . .
H11A H 0.091387 0.129910 0.838610 0.162 Uiso 1 1 calc R U . . .
C13 C 0.1836(15) 0.2594(6) 0.8461(10) 0.182(6) Uani 1 1 d . . . . .
H13 H 0.256287 0.274532 0.884459 0.218 Uiso 1 1 calc R U . . .
H13A H 0.127885 0.292833 0.835471 0.218 Uiso 1 1 calc R U . . .
C12 C 0.1353(13) 0.2123(6) 0.9065(10) 0.195(6) Uani 1 1 d . . . . .
H12 H 0.050361 0.217487 0.906933 0.234 Uiso 1 1 calc R U . . .
H12A H 0.170606 0.212550 0.981613 0.234 Uiso 1 1 calc R U . . .
O4 O 0.8688(11) 0.0485(5) 0.1556(11) 0.225(5) Uani 1 1 d D . . . .
C16 C 0.894(2) 0.1021(11) 0.0073(15) 0.286(12) Uani 1 1 d D . . . .
H16 H 0.951922 0.092493 -0.043491 0.344 Uiso 1 1 calc R U . . .
H16A H 0.831871 0.126564 -0.031046 0.344 Uiso 1 1 calc R U . . .
C18 C 0.9298(18) 0.0982(10) 0.1800(13) 0.308(14) Uani 1 1 d D . . . .
H18 H 1.007049 0.087103 0.214849 0.370 Uiso 1 1 calc R U . . .
H18A H 0.889391 0.121797 0.232127 0.370 Uiso 1 1 calc R U . . .
C15 C 0.8457(18) 0.0492(10) 0.0451(15) 0.315(15) Uani 1 1 d D . . . .
H15 H 0.760842 0.048204 0.025503 0.378 Uiso 1 1 calc R U . . .
H15A H 0.881034 0.014092 0.013039 0.378 Uiso 1 1 calc R U . . .
C17 C 0.944(3) 0.1328(9) 0.0921(16) 0.38(2) Uani 1 1 d D . . . .
H17 H 0.906812 0.172001 0.098498 0.456 Uiso 1 1 calc R U . . .
H17A H 1.028037 0.139031 0.084172 0.456 Uiso 1 1 calc R U . . .
O5 O 0.2642(6) 0.0198(2) 0.7112(5) 0.1119(18) Uani 1 1 d D . . . .
H21 H 0.297(8) -0.006(3) 0.668(7) 0.168 Uiso 1 1 d D U . . .
H20 H 0.213(7) -0.004(3) 0.737(8) 0.168 Uiso 1 1 d D U . . .
 
 
_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
Pt1 N4 2.016(4) . ?
Pt1 N3 2.017(5) . ?
Pt1 N1 2.060(5) . ?
Pt1 N2 2.060(5) . ?
Pt1 Pd1 2.8500(5) . ?
Pd1 O2 2.016(3) 3_656 ?
Pd1 O2 2.016(3) . ?
Pd1 O1 2.017(3) 3_656 ?
Pd1 O1 2.017(3) . ?
P1 F3 1.538(6) . ?
P1 F5 1.537(6) . ?
P1 F6 1.561(6) . ?
P1 F1 1.568(6) . ?
P1 F2 1.571(5) . ?
P1 F4 1.579(5) . ?
N4 C6 1.296(6) . ?
O2 C6 1.276(5) . ?
O1 C1 1.278(6) . ?
N3 C1 1.291(6) . ?
C6 C7 1.536(7) . ?
C1 C2 1.535(7) . ?
C7 C10 1.494(11) . ?
C7 C8 1.519(9) . ?
C7 C9 1.539(10) . ?
C2 C4 1.437(12) . ?
C2 C5 1.439(12) . ?
C2 C3 1.503(11) . ?
O3 C11 1.375(9) . ?
O3 C14 1.418(11) . ?
C14 C13 1.436(15) . ?
C11 C12 1.488(14) . ?
C13 C12 1.413(16) . ?
O4 C18 1.315(13) . ?
O4 C15 1.355(14) . ?
C16 C17 1.326(16) . ?
C16 C15 1.384(15) . ?
C18 C17 1.341(14) . ?
 
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
N4 Pt1 N3 94.0(2) . . ?
N4 Pt1 N1 87.8(2) . . ?
N3 Pt1 N1 177.51(16) . . ?
N4 Pt1 N2 177.99(17) . . ?
N3 Pt1 N2 87.7(2) . . ?
N1 Pt1 N2 90.5(2) . . ?
N4 Pt1 Pd1 79.52(10) . . ?
N3 Pt1 Pd1 79.41(10) . . ?
N1 Pt1 Pd1 99.21(12) . . ?
N2 Pt1 Pd1 99.70(12) . . ?
O2 Pd1 O2 180.0 3_656 . ?
O2 Pd1 O1 90.24(18) 3_656 3_656 ?
O2 Pd1 O1 89.76(18) . 3_656 ?
O2 Pd1 O1 89.76(18) 3_656 . ?
O2 Pd1 O1 90.24(18) . . ?
O1 Pd1 O1 180.0 3_656 . ?
O2 Pd1 Pt1 83.55(9) 3_656 3_656 ?
O2 Pd1 Pt1 96.45(9) . 3_656 ?
O1 Pd1 Pt1 83.73(10) 3_656 3_656 ?
O1 Pd1 Pt1 96.27(10) . 3_656 ?
O2 Pd1 Pt1 96.45(9) 3_656 . ?
O2 Pd1 Pt1 83.55(9) . . ?
O1 Pd1 Pt1 96.27(10) 3_656 . ?
O1 Pd1 Pt1 83.73(10) . . ?
Pt1 Pd1 Pt1 180.0 3_656 . ?
F3 P1 F5 95.1(5) . . ?
F3 P1 F6 86.7(4) . . ?
F5 P1 F6 178.2(4) . . ?
F3 P1 F1 178.6(5) . . ?
F5 P1 F1 86.3(4) . . ?
F6 P1 F1 91.9(4) . . ?
F3 P1 F2 92.0(4) . . ?
F5 P1 F2 90.8(4) . . ?
F6 P1 F2 88.7(3) . . ?
F1 P1 F2 87.8(3) . . ?
F3 P1 F4 90.4(4) . . ?
F5 P1 F4 91.8(4) . . ?
F6 P1 F4 88.6(3) . . ?
F1 P1 F4 89.7(3) . . ?
F2 P1 F4 176.3(4) . . ?
C6 N4 Pt1 129.1(3) . . ?
C6 O2 Pd1 124.3(3) . . ?
C1 O1 Pd1 124.1(3) . . ?
C1 N3 Pt1 129.3(3) . . ?
O2 C6 N4 123.0(4) . . ?
O2 C6 C7 114.9(4) . . ?
N4 C6 C7 122.1(4) . . ?
O1 C1 N3 123.2(5) . . ?
O1 C1 C2 115.1(4) . . ?
N3 C1 C2 121.7(5) . . ?
C10 C7 C8 111.8(7) . . ?
C10 C7 C6 107.6(5) . . ?
C8 C7 C6 113.3(5) . . ?
C10 C7 C9 110.0(8) . . ?
C8 C7 C9 106.9(6) . . ?
C6 C7 C9 107.1(5) . . ?
C4 C2 C5 111.2(13) . . ?
C4 C2 C3 109.5(10) . . ?
C5 C2 C3 104.2(10) . . ?
C4 C2 C1 108.6(6) . . ?
C5 C2 C1 109.6(6) . . ?
C3 C2 C1 113.8(6) . . ?
C11 O3 C14 109.8(7) . . ?
O3 C14 C13 107.4(10) . . ?
O3 C11 C12 106.6(9) . . ?
C12 C13 C14 106.5(12) . . ?
C13 C12 C11 106.8(9) . . ?
C18 O4 C15 105.5(12) . . ?
C17 C16 C15 108.8(16) . . ?
O4 C18 C17 113.0(15) . . ?
O4 C15 C16 107.3(13) . . ?
C16 C17 C18 105.3(17) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
Pd1 O2 C6 N4 -9.9(7) . . . . ?
Pd1 O2 C6 C7 169.6(4) . . . . ?
Pt1 N4 C6 O2 5.1(8) . . . . ?
Pt1 N4 C6 C7 -174.3(4) . . . . ?
Pd1 O1 C1 N3 6.8(7) . . . . ?
Pd1 O1 C1 C2 -171.7(4) . . . . ?
Pt1 N3 C1 O1 -4.2(8) . . . . ?
Pt1 N3 C1 C2 174.2(4) . . . . ?
O2 C6 C7 C10 -60.0(9) . . . . ?
N4 C6 C7 C10 119.5(8) . . . . ?
O2 C6 C7 C8 175.9(6) . . . . ?
N4 C6 C7 C8 -4.6(8) . . . . ?
O2 C6 C7 C9 58.3(7) . . . . ?
N4 C6 C7 C9 -122.2(7) . . . . ?
O1 C1 C2 C4 71.1(12) . . . . ?
N3 C1 C2 C4 -107.5(11) . . . . ?
O1 C1 C2 C5 -50.6(13) . . . . ?
N3 C1 C2 C5 130.9(12) . . . . ?
O1 C1 C2 C3 -166.8(7) . . . . ?
N3 C1 C2 C3 14.7(10) . . . . ?
C11 O3 C14 C13 10.9(15) . . . . ?
C14 O3 C11 C12 -0.7(13) . . . . ?
O3 C14 C13 C12 -16.9(18) . . . . ?
C14 C13 C12 C11 16.3(19) . . . . ?
O3 C11 C12 C13 -9.9(16) . . . . ?
C15 O4 C18 C17 2(3) . . . . ?
C18 O4 C15 C16 -1.4(17) . . . . ?
C17 C16 C15 O4 0(2) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
O4 C18 C17 C16 -2(3) . . . . ?
 
_refine_diff_density_max    1.544
_refine_diff_density_min   -0.973
_refine_diff_density_rms    0.106



