#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/29/4322925.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4322925
loop_
_publ_author_name
'Allan J. Canty'
'Hong Jin'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author
;
     A.J.Canty
     University of Tasmania
     Chemistry Department
     P.O.Box 252C
     Hobart, 7001
     Tasmania, Australia
;
_publ_contact_author_email       Allan.Canty@utas.edu.au
_publ_contact_author_fax         036_2262_858
_publ_contact_author_phone       036_2262_162
_publ_section_title
;
 Oxidation of Complexes by (O2CPh)2 and (ER)2 (E = S, Se), Including
 Structures of Pd(CH2CH2CH2CH2)(SePh)2(bpy) (bpy = 2,2'-Bipyridine) and
 MMe2(SePh)2(L2) (M = Pd, Pt; L2= bpy, 1,10-Phenanthroline) and C...O and
 C...E Bond Formation at Palladium(IV)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3975
_journal_page_last               3981
_journal_paper_doi               10.1021/ic9715005
_journal_volume                  37
_journal_year                    1998
_chemical_formula_analytical     'C26 H24 N2 Pd Se2'
_chemical_formula_sum            'C26 H24 N2 Pd Se2'
_chemical_formula_weight         628.81
_chemical_name_systematic
'[Dimethyl(1,10-phenanthroline)bis( selenatophenolato)palladium(IV)]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   diff_map
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   Fourier
_audit_creation_date             97-09-10
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                66.48(4)
_cell_angle_beta                 85.99(4)
_cell_angle_gamma                81.64(4)
_cell_formula_units_Z            2
_cell_length_a                   11.689(8)
_cell_length_b                   11.108(5)
_cell_length_c                   10.009(6)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.11
_cell_measurement_theta_min      12.10
_cell_volume                     1178.9(13)
_computing_cell_refinement       cad4
_computing_data_collection       cad4
_computing_data_reduction        xtal_DIFDAT_ABSORB_SORTRF_ADDREF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       2theta/theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         rotating_anode
_diffrn_radiation_type           Mo_K
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .077
_diffrn_reflns_av_sigmaI/netI    .082
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6534
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        75
_diffrn_standards_interval_time  3600sec
_diffrn_standards_number         14
_exptl_absorpt_coefficient_mu    3.89
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.292
_refine_diff_density_min         -1.226
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       830(230)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.438
_refine_ls_goodness_of_fit_obs   1.632
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2085
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .083
_refine_ls_R_factor_obs          .059
_refine_ls_shift/esd_max         .068
_refine_ls_shift/esd_mean        .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .079
_refine_ls_wR_factor_obs         .07
_reflns_d_resolution_high        .91
_reflns_d_resolution_low         11.564
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_observed          2085
_reflns_number_total             3274
_reflns_observed_criterion       refl_observed_if_I_>_3.000_sigma(I)
_cod_data_source_file            ic9715005_3.cif
_cod_data_source_block           pdseph
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1179(1)
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               4322925
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Pd .28899(7) .72338(7) .65228(8) .0441(8) Uani ? ?
Se1 .32166(11) .48978(10) .83329(13) .0588(12) Uani ? ?
Se1' .26848(14) .94673(12) .45069(13) .0772(14) Uani ? ?
C1 .1798(10) .6675(12) .5466(13) .072(13) Uani ? ?
C1' .4123(10) .6630(12) .5305(13) .073(13) Uani ? ?
N1 .1632(6) .7849(7) .7887(9) .044(8) Uani ? ?
C2 .0500(9) .7912(11) .7911(13) .062(12) Uani ? ?
C3 -.0226(10) .8194(12) .8926(14) .074(13) Uani ? ?
C4 .0258(9) .8479(10) .9982(12) .062(11) Uani ? ?
C5 .1417(10) .8461(9) .9971(12) .054(10) Uani ? ?
C6 .2098(8) .8156(9) .8913(10) .041(9) Uani ? ?
C7 .2001(10) .8759(10) 1.1013(11) .063(11) Uani ? ?
N1' .3954(7) .7840(7) .7816(8) .045(7) Uani ? ?
C2' .5089(9) .7872(10) .7732(12) .054(10) Uani ? ?
C3' .5674(9) .8186(10) .8712(13) .058(11) Uani ? ?
C4' .5084(10) .8477(10) .9745(12) .061(11) Uani ? ?
C5' .3887(9) .8479(8) .9883(11) .048(10) Uani ? ?
C6' .3334(8) .8162(8) .8845(10) .041(9) Uani ? ?
C7' .3180(11) .8786(10) 1.0948(13) .070(12) Uani ? ?
C11 .2655(9) .4959(9) 1.0154(11) .048(9) Uani ? ?
C12 .3387(10) .5162(11) 1.1061(13) .065(12) Uani ? ?
C13 .2958(11) .5159(12) 1.2377(13) .078(13) Uani ? ?
C14 .1882(13) .4973(12) 1.2795(13) .093(15) Uani ? ?
C15 .1127(13) .4770(13) 1.1888(15) .091(16) Uani ? ?
C16 .1560(11) .4760(12) 1.0605(13) .075(14) Uani ? ?
C11' .2415(10) 1.0653(9) .5479(11) .058(10) Uani ? ?
C12' .1290(10) 1.1145(11) .5743(12) .065(12) Uani ? ?
C13' .1092(11) 1.2035(12) .6376(13) .073(13) Uani ? ?
C14' .1993(11) 1.2426(11) .6836(13) .070(12) Uani ? ?
C15' .3122(11) 1.1960(11) .6606(12) .071(13) Uani ? ?
C16' .3332(10) 1.1068(11) .5906(12) .065(12) Uani ? ?
H1a .10128 .67654 .58152 .10500 Uiso ? ?
H1b .18190 .71493 .44509 .10500 Uiso ? ?
H1c .20152 .57645 .56372 .10500 Uiso ? ?
H1'a .39363 .70558 .42753 .10900 Uiso ? ?
H1'b .48670 .68996 .53846 .10900 Uiso ? ?
H1'c .42259 .57105 .55783 .10900 Uiso ? ?
H2 .01221 .76990 .71865 .07500 Uiso ? ?
H3 -.10612 .81660 .89207 .08400 Uiso ? ?
H4 -.02306 .87221 1.06750 .07200 Uiso ? ?
H7 .15571 .89330 1.17744 .07900 Uiso ? ?
H2' .55579 .76868 .69688 .07000 Uiso ? ?
H3' .65259 .81854 .86361 .07500 Uiso ? ?
H4' .55231 .86846 1.04042 .07500 Uiso ? ?
H7' .35593 .90404 1.16205 .08500 Uiso ? ?
H12 .41890 .53133 1.07533 .08600 Uiso ? ?
H13 .34719 .53148 1.30225 .09500 Uiso ? ?
H14 .16107 .49945 1.37233 .11400 Uiso ? ?
H15 .03160 .45817 1.21967 .12000 Uiso ? ?
H16 .10487 .46387 .99448 .09800 Uiso ? ?
H12' .06070 1.08292 .54956 .08400 Uiso ? ?
H13' .03168 1.24512 .64692 .08200 Uiso ? ?
H14' .18497 1.30256 .73479 .08100 Uiso ? ?
H15' .37757 1.22708 .68934 .09000 Uiso ? ?
H16' .41208 1.07225 .57172 .08000 Uiso ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 52 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
O ? 0 0 .008 .006 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
H ? 0 48 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
Pd ? 0 2 -1.177 1.007 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
Se ? 0 4 -.178 2.223 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
N ? 0 4 .004 .003 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
1 19.14
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
8 1 0
8 -1 0
-8 1 0
-8 -1 0
0 7 3
0 -7 -3
0 1 6
0 -1 -6
5 4 4
-5 -4 -4
-4 4 5
4 -4 -5
5 -2 3
-5 2 -3
4 2 -4
-4 -2 4
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Pd Se1' 173.27(6) . . . ?
Se1 Pd C1 88.7(3) . . . ?
Se1 Pd C1' 85.2(3) . . . ?
Se1 Pd N1 93.60(19) . . . ?
Se1 Pd N1' 90.22(18) . . . ?
Se1' Pd C1 88.7(3) . . . ?
Se1' Pd C1' 88.4(3) . . . ?
Se1' Pd N1 92.93(18) . . . ?
Se1' Pd N1' 92.84(18) . . . ?
C1 Pd C1' 83.8(5) . . . ?
C1 Pd N1 98.2(4) . . . ?
C1 Pd N1' 174.9(4) . . . ?
C1' Pd N1 177.6(4) . . . ?
C1' Pd N1' 101.1(5) . . . ?
N1 Pd N1' 76.8(3) . . . ?
Pd Se1 C11 105.2(3) . . . ?
Pd Se1' C11' 104.0(3) . . . ?
Pd C1 H1a 111.4(12) . . . ?
Pd C1 H1b 112.7(10) . . . ?
Pd C1 H1c 109.3(9) . . . ?
H1a C1 H1b 109.1(11) . . . ?
H1a C1 H1c 107.4(12) . . . ?
H1b C1 H1c 106.6(15) . . . ?
Pd C1' H1'a 110.9(8) . . . ?
Pd C1' H1'b 110.7(11) . . . ?
Pd C1' H1'c 112.9(8) . . . ?
H1'a C1' H1'b 105.3(10) . . . ?
H1'a C1' H1'c 108.6(15) . . . ?
H1'b C1' H1'c 108.1(10) . . . ?
Pd N1 C2 129.3(9) . . . ?
Pd N1 C6 114.5(6) . . . ?
C2 N1 C6 116.2(10) . . . ?
N1 C2 C3 124.8(13) . . . ?
N1 C2 H2 119.1(12) . . . ?
C3 C2 H2 116.0(11) . . . ?
C2 C3 C4 118.5(11) . . . ?
C2 C3 H3 120.6(15) . . . ?
C4 C3 H3 120.9(13) . . . ?
C3 C4 C5 118.5(12) . . . ?
C3 C4 H4 120.3(11) . . . ?
C5 C4 H4 121.1(13) . . . ?
C4 C5 C6 119.7(12) . . . ?
C4 C5 C7 122.7(11) . . . ?
C6 C5 C7 117.6(10) . . . ?
N1 C6 C5 122.2(9) . . . ?
N1 C6 C6' 116.6(9) . . . ?
C5 C6 C6' 121.2(10) . . . ?
C5 C7 C7' 121.8(11) . . . ?
C5 C7 H7 119.2(12) . . . ?
C7' C7 H7 119.1(13) . . . ?
Pd N1' C2' 128.3(8) . . . ?
Pd N1' C6' 112.8(7) . . . ?
C2' N1' C6' 118.9(10) . . . ?
N1' C2' C3' 122.2(11) . . . ?
N1' C2' H2' 120.9(12) . . . ?
C3' C2' H2' 116.9(10) . . . ?
C2' C3' C4' 119.7(11) . . . ?
C2' C3' H3' 120.5(12) . . . ?
C4' C3' H3' 119.8(14) . . . ?
C3' C4' C5' 121.0(13) . . . ?
C3' C4' H4' 117.1(12) . . . ?
C5' C4' H4' 121.9(12) . . . ?
C4' C5' C6' 116.8(10) . . . ?
C4' C5' C7' 125.1(12) . . . ?
C6' C5' C7' 118.1(10) . . . ?
C6 C6' N1' 118.8(10) . . . ?
C6 C6' C5' 119.9(9) . . . ?
N1' C6' C5' 121.3(9) . . . ?
C7 C7' C5' 121.4(12) . . . ?
C7 C7' H7' 121.1(12) . . . ?
C5' C7' H7' 117.5(12) . . . ?
Se1 C11 C12 120.5(8) . . . ?
Se1 C11 C16 120.8(10) . . . ?
C12 C11 C16 118.7(11) . . . ?
C11 C12 C13 118.5(11) . . . ?
C11 C12 H12 120.1(12) . . . ?
C13 C12 H12 121.4(14) . . . ?
C12 C13 C14 122.0(14) . . . ?
C12 C13 H13 119.0(12) . . . ?
C14 C13 H13 119.1(13) . . . ?
C13 C14 C15 120.3(13) . . . ?
C13 C14 H14 119.3(16) . . . ?
C15 C14 H14 120.4(15) . . . ?
C14 C15 C16 117.3(13) . . . ?
C14 C15 H15 122.1(14) . . . ?
C16 C15 H15 120.5(16) . . . ?
C11 C16 C15 123.2(14) . . . ?
C11 C16 H16 117.8(13) . . . ?
C15 C16 H16 118.9(13) . . . ?
Se1' C11' C12' 120.9(10) . . . ?
Se1' C11' C16' 120.4(9) . . . ?
C12' C11' C16' 118.6(12) . . . ?
C11' C12' C13' 121.2(12) . . . ?
C11' C12' H12' 120.7(13) . . . ?
C13' C12' H12' 118.1(11) . . . ?
C12' C13' C14' 120.6(12) . . . ?
C12' C13' H13' 121.6(14) . . . ?
C14' C13' H13' 117.7(14) . . . ?
C13' C14' C15' 120.2(13) . . . ?
C13' C14' H14' 120.7(12) . . . ?
C15' C14' H14' 119.1(13) . . . ?
C14' C15' C16' 119.3(13) . . . ?
C14' C15' H15' 120.6(14) . . . ?
C16' C15' H15' 120.0(12) . . . ?
C11' C16' C15' 119.9(11) . . . ?
C11' C16' H16' 118.4(13) . . . ?
C15' C16' H16' 121.6(13) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd Se1 2.4935(15) . . ?
Pd Se1' 2.4866(15) . . ?
Pd C1 2.019(15) . . ?
Pd C1' 2.034(13) . . ?
Pd N1 2.160(9) . . ?
Pd N1' 2.200(10) . . ?
Se1 C11 1.917(11) . . ?
Se1' C11' 1.907(13) . . ?
C1 H1a .965(12) . . ?
C1 H1b .940(12) . . ?
C1 H1c .954(13) . . ?
C1' H1'a .973(12) . . ?
C1' H1'b .978(13) . . ?
C1' H1'c .938(13) . . ?
N1 C2 1.314(13) . . ?
N1 C6 1.371(15) . . ?
C2 C3 1.381(19) . . ?
C2 H2 .994(14) . . ?
C3 C4 1.39(2) . . ?
C3 H3 .982(12) . . ?
C4 C5 1.351(16) . . ?
C4 H4 .964(13) . . ?
C5 C6 1.400(16) . . ?
C5 C7 1.451(19) . . ?
C6 C6' 1.443(14) . . ?
C7 C7' 1.379(18) . . ?
C7 H7 .959(12) . . ?
N1' C2' 1.328(13) . . ?
N1' C6' 1.352(14) . . ?
C2' C3' 1.41(2) . . ?
C2' H2' .981(12) . . ?
C3' C4' 1.324(18) . . ?
C3' H3' .994(11) . . ?
C4' C5' 1.396(16) . . ?
C4' H4' .977(14) . . ?
C5' C6' 1.440(17) . . ?
C5' C7' 1.421(17) . . ?
C7' H7' .980(14) . . ?
C11 C12 1.391(18) . . ?
C11 C16 1.347(16) . . ?
C12 C13 1.375(19) . . ?
C12 H12 .983(11) . . ?
C13 C14 1.32(2) . . ?
C13 H13 .991(15) . . ?
C14 C15 1.41(2) . . ?
C14 H14 .969(14) . . ?
C15 C16 1.35(2) . . ?
C15 H15 1.002(15) . . ?
C16 H16 .981(15) . . ?
C11' C12' 1.398(16) . . ?
C11' C16' 1.383(19) . . ?
C12' C13' 1.36(2) . . ?
C12' H12' 1.000(13) . . ?
C13' C14' 1.37(2) . . ?
C13' H13' .972(12) . . ?
C14' C15' 1.384(17) . . ?
C14' H14' .981(14) . . ?
C15' C16' 1.41(2) . . ?
C15' H15' .986(14) . . ?
C16' H16' .981(11) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Pd C2 3.160(12) . . ?
Pd C6 3.000(11) . . ?
Pd C2' 3.198(12) . . ?
Pd C6' 2.995(12) . . ?
Pd C11 3.521(9) . . ?
Pd C11' 3.482(10) . . ?
Pd H1a 2.5358(16) . . ?
Pd H1b 2.5356(15) . . ?
Pd H1c 2.5024(13) . . ?
Pd H1'a 2.5486(15) . . ?
Pd H1'b 2.5488(16) . . ?
Pd H1'c 2.5490(12) . . ?
Pd H2 3.265(2) . . ?
Pd H2' 3.318(2) . . ?
Se1 C1 3.174(11) . . ?
Se1 C1' 3.082(11) . . ?
Se1 N1 3.400(8) . . ?
Se1 N1' 3.332(9) . . ?
Se1 C12 2.884(14) . . ?
Se1 C16 2.852(13) . . ?
Se1 H1c 2.871(2) . . ?
Se1 H1'c 2.7706(18) . . ?
Se1 H12 2.967(2) . . ?
Se1 H12 3.178(2) . 2_667 ?
Se1 H16 2.894(2) . . ?
Se1' C1 3.168(13) . . ?
Se1' C1' 3.167(12) . . ?
Se1' N1 3.376(8) . . ?
Se1' N1' 3.401(8) . . ?
Se1' C12' 2.887(13) . . ?
Se1' C16' 2.867(15) . . ?
Se1' H1b 2.922(2) . . ?
Se1' H1'a 2.9458(18) . . ?
Se1' H7' 3.187(2) . 1_554 ?
Se1' H12' 2.993(2) . . ?
Se1' H16' 2.923(2) . . ?
C1 C1' 2.706(17) . . ?
N1 C3 2.389(14) . . ?
N1 C4 2.800(15) . . ?
N1 C5 2.426(16) . . ?
N1 N1' 2.709(11) . . ?
N1 C6' 2.394(14) . . ?
N1 H2 1.996(9) . . ?
C2 C4 2.38(2) . . ?
C2 C5 2.70(2) . . ?
C2 C6 2.279(17) . . ?
C2 H3 2.062(11) . . ?
C3 C5 2.358(18) . . ?
C3 C6 2.709(15) . . ?
C3 H2 2.025(16) . . ?
C3 H4 2.055(16) . . ?
C4 C6 2.379(15) . . ?
C4 C7 2.459(18) . . ?
C4 H3 2.076(13) . . ?
C4 H7 2.665(14) . . ?
C5 C5' 2.885(16) . . ?
C5 C6' 2.476(15) . . ?
C5 C7' 2.473(19) . . ?
C5 H4 2.025(11) . . ?
C5 H7 2.093(13) . . ?
C6 C7 2.439(17) . . ?
C6 N1' 2.406(12) . . ?
C6 C5' 2.495(16) . . ?
C6 C7' 2.828(18) . . ?
C7 C5' 2.443(16) . . ?
C7 C6' 2.820(16) . . ?
C7 H4 2.662(13) . . ?
C7 H7' 2.063(13) . . ?
N1' C3' 2.397(15) . . ?
N1' C4' 2.774(17) . . ?
N1' C5' 2.434(15) . . ?
N1' H2' 2.015(8) . . ?
C2' C4' 2.36(2) . . ?
C2' C5' 2.742(16) . . ?
C2' C6' 2.307(14) . . ?
C2' H3' 2.096(12) . . ?
C3' C5' 2.368(15) . . ?
C3' C6' 2.732(15) . . ?
C3' H2' 2.049(14) . . ?
C3' H4' 1.971(14) . . ?
C4' C6' 2.416(17) . . ?
C4' C7' 2.500(17) . . ?
C4' H3' 2.011(12) . . ?
C4' H7' 2.690(12) . . ?
C5' H4' 2.085(11) . . ?
C5' H7' 2.065(12) . . ?
C6' C7' 2.453(18) . . ?
C7' H7 2.027(13) . . ?
C11 C13 2.377(19) . . ?
C11 C14 2.739(18) . . ?
C11 C15 2.373(17) . . ?
C11 H12 2.067(11) . . ?
C11 H16 2.002(11) . . ?
C12 C14 2.354(18) . . ?
C12 C15 2.756(19) . . ?
C12 C16 2.355(19) . . ?
C12 H13 2.047(14) . . ?
C13 C15 2.36(2) . . ?
C13 C16 2.69(2) . . ?
C13 H12 2.064(13) . . ?
C13 H14 1.980(13) . . ?
C14 C16 2.36(2) . . ?
C14 H13 1.996(16) . . ?
C14 H15 2.119(17) . . ?
C15 H14 2.076(17) . . ?
C15 H16 2.017(16) . . ?
C16 H15 2.050(13) . . ?
C11' C13' 2.402(18) . . ?
C11' C14' 2.780(19) . . ?
C11' C15' 2.42(2) . . ?
C11' H12' 2.093(12) . . ?
C11' H16' 2.041(12) . . ?
C12' C14' 2.37(2) . . ?
C12' C15' 2.76(2) . . ?
C12' C16' 2.391(17) . . ?
C12' H13' 2.043(13) . . ?
C13' C15' 2.386(18) . . ?
C13' C16' 2.765(17) . . ?
C13' H12' 2.031(16) . . ?
C13' H14' 2.050(16) . . ?
C14' C16' 2.413(18) . . ?
C14' H13' 2.012(13) . . ?
C14' H15' 2.069(13) . . ?
C15' H14' 2.049(13) . . ?
C15' H16' 2.100(13) . . ?
C16' H15' 2.088(14) . . ?
H1a H1b 1.5513(7) . . ?
H1a H1c 1.5462(6) . . ?
H1a H2 2.1600(8) . . ?
H1b H1c 1.5187(5) . . ?
H1'a H1'b 1.5513(7) . . ?
H1'a H1'c 1.5517(5) . . ?
H1'b H1'c 1.5514(6) . . ?
H1'b H2' 2.3285(9) . . ?
H2 H3 2.3171(10) . . ?
H3 H4 2.3845(10) . . ?
H7 H7' 2.3519(16) . . ?
H2' H3' 2.3571(10) . . ?
H3' H4' 2.2622(10) . . ?
H12 H13 2.3659(13) . . ?
H13 H14 2.2724(14) . . ?
H15 H16 2.3345(13) . . ?
H12' H13' 2.3427(9) . . ?
H13' H14' 2.3220(11) . . ?
H14' H15' 2.3645(14) . . ?
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
? ? ? ? ? ? ? ? ? ?
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
1 .938701
