#------------------------------------------------------------------------------
#$Date: 2017-02-04 04:15:36 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191349 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/49/4344972.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_4344972
loop_
_publ_author_name
'Baddour, Frederick G.'
'Hyre, Ariel S.'
'Guillet, Jesse L.'
'Pascual, David'
'Lopez-de-Luzuriaga, José Maria'
'Alam, Todd M.'
'Bacon, Jeffrey W.'
'Doerrer, Linda H.'
_publ_section_title
;
 Pt-Mg, Pt-Ca, and Pt-Zn Lantern Complexes and Metal-Only Donor-Acceptor
 Interactions.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              452
_journal_page_last               469
_journal_paper_doi               10.1021/acs.inorgchem.6b02372
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C8 H12 O4 Pt S4, 2(C24 H20 P), 4.5(H2 O)'
_chemical_formula_sum            'C56 H61 O8.5 P2 Pt S4'
_chemical_formula_weight         1255.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                114.998(2)
_cell_angle_beta                 104.532(2)
_cell_angle_gamma                102.470(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0404(8)
_cell_length_b                   12.0309(9)
_cell_length_c                   12.5730(9)
_cell_measurement_reflns_used    9127
_cell_measurement_temperature    122
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.83
_cell_volume                     1362.93(18)
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            71610
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0723 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.9239.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.5294
_exptl_crystal_description       prism
_exptl_crystal_F_000             636.3299
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.4865
_refine_diff_density_min         -0.3830
_refine_diff_density_rms         0.0754
_refine_ls_d_res_high            0.7800
_refine_ls_d_res_low             8.9232
_refine_ls_goodness_of_fit_ref   1.0440
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6004
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.0435
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0238P)²+0.6795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0413
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              13
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                5956
_reflns_number_total             6004
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ic6b02372_si_002.cif
_cod_data_source_block           mo_D8V573_0m-ny_Compound_5
_cod_depositor_comments
'Adding full bibliography for 4344969--4344972.cif.'
_cod_database_code               4344972
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-H3a
 0.85 with sigma of 0.02
 O3-H3b
 0.85 with sigma of 0.02
 O4-H4d
 0.85 with sigma of 0.02
 O4-H4e
 0.85 with sigma of 0.02
 O5-H5
 0.85 with sigma of 0.02
3. Others
 Fixed Sof: O5(0.25) H5(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C20(H20), C16(H16), C18(H18), C12(H12), C22(H22), C19(H19), C14(H14),
 C28(H28), C24(H24), C25(H25), C26(H26), C21(H21), C15(H15), C13(H13), C7(H7),
 C10(H10), C27(H27), C6(H6), C9(H9)
4.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C2(H2a,H2b,H2c)
;
_olex2_date_sample_data_collection 08.04.14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.0 0.5 0.5 0.01265(3) Uani 1.000000 2 S T P
P1 P 0.42904(4) 0.69971(4) 0.31699(4) 0.01188(8) Uani 1.000000 1 . . .
S1 S 0.02101(4) 0.57842(5) 0.36443(4) 0.01914(9) Uani 1.000000 1 . . .
S2 S -0.12993(4) 0.28783(4) 0.32866(4) 0.01840(9) Uani 1.000000 1 . . .
O2 O -0.07652(14) 0.08537(13) 0.19958(13) 0.0245(3) Uani 1.000000 1 . . .
O1 O -0.24317(14) 0.46473(14) 0.23621(14) 0.0267(3) Uani 1.000000 1 . . .
O3 O 0.66303(16) 0.99112(15) 0.01063(14) 0.0296(3) Uani 1.000000 1 D . .
O4 O 0.41696(15) 0.80480(16) 0.97848(14) 0.0279(3) Uani 1.000000 1 D . .
C8 C 0.4923(2) 0.7269(2) 0.70128(18) 0.0247(4) Uani 1.000000 1 . . .
H8 H 0.5055(2) 0.7334(2) 0.78163(18) 0.0297(5) Uiso 1.000000 1 R . .
C20 C 0.13635(18) 0.89696(18) 0.23617(18) 0.0209(4) Uani 1.000000 1 . . .
H20 H 0.07647(18) 0.93888(18) 0.21900(18) 0.0251(5) Uiso 1.000000 1 R . .
C5 C 0.45571(17) 0.70654(17) 0.46672(16) 0.0139(3) Uani 1.000000 1 . . .
C16 C 0.60409(17) 0.89165(17) 0.30085(16) 0.0151(3) Uani 1.000000 1 . . .
H16 H 0.53059(17) 0.91825(17) 0.28070(16) 0.0181(4) Uiso 1.000000 1 R . .
C18 C 0.27876(17) 0.77863(18) 0.17369(17) 0.0171(3) Uani 1.000000 1 . . .
H18 H 0.31578(17) 0.73832(18) 0.11368(17) 0.0205(4) Uiso 1.000000 1 R . .
C17 C 0.31237(16) 0.77641(16) 0.28760(16) 0.0135(3) Uani 1.000000 1 . . .
C11 C 0.58742(17) 0.78596(16) 0.32289(15) 0.0135(3) Uani 1.000000 1 . . .
C12 C 0.69560(18) 0.74749(17) 0.35308(17) 0.0172(3) Uani 1.000000 1 . . .
H12 H 0.68443(18) 0.67598(17) 0.36866(17) 0.0206(4) Uiso 1.000000 1 R . .
C22 C 0.25679(17) 0.83354(17) 0.37499(17) 0.0161(3) Uani 1.000000 1 . . .
H22 H 0.27914(17) 0.83177(17) 0.45217(17) 0.0193(4) Uiso 1.000000 1 R . .
C3 C -0.02755(19) 0.20149(17) 0.28776(17) 0.0180(4) Uani 1.000000 1 . . .
C19 C 0.19180(18) 0.83946(18) 0.14876(18) 0.0197(4) Uani 1.000000 1 . . .
H19 H 0.16975(18) 0.84214(18) 0.07204(18) 0.0236(4) Uiso 1.000000 1 R . .
C23 C 0.35801(17) 0.53148(17) 0.18999(15) 0.0140(3) Uani 1.000000 1 . . .
C14 C 0.83515(18) 0.91857(18) 0.33759(17) 0.0194(4) Uani 1.000000 1 . . .
H14 H 0.91998(18) 0.96367(18) 0.34211(17) 0.0233(4) Uiso 1.000000 1 R . .
C28 C 0.42897(19) 0.47246(18) 0.12068(17) 0.0186(4) Uani 1.000000 1 . . .
H28 H 0.51829(19) 0.52188(18) 0.13805(17) 0.0224(4) Uiso 1.000000 1 R . .
C24 C 0.22615(18) 0.45875(18) 0.16376(17) 0.0186(4) Uani 1.000000 1 . . .
H24 H 0.17655(18) 0.49984(18) 0.20892(17) 0.0223(4) Uiso 1.000000 1 R . .
C25 C 0.1687(2) 0.32656(19) 0.07154(18) 0.0230(4) Uani 1.000000 1 . . .
H25 H 0.0804(2) 0.27587(19) 0.05544(18) 0.0276(5) Uiso 1.000000 1 R . .
C4 C 0.1224(2) 0.2668(2) 0.3582(2) 0.0338(5) Uani 1.000000 1 . . .
H4a H 0.1601(3) 0.3145(14) 0.3202(11) 0.0508(7) Uiso 1.000000 1 GR . .
H4b H 0.1436(2) 0.3288(13) 0.4477(4) 0.0508(7) Uiso 1.000000 1 GR . .
H4c H 0.1614(3) 0.1997(3) 0.3527(14) 0.0508(7) Uiso 1.000000 1 GR . .
C26 C 0.2392(2) 0.26786(19) 0.00263(18) 0.0240(4) Uani 1.000000 1 . . .
H26 H 0.1989(2) 0.17714(19) -0.06093(18) 0.0288(5) Uiso 1.000000 1 R . .
C21 C 0.16819(18) 0.89318(18) 0.34781(18) 0.0205(4) Uani 1.000000 1 . . .
H21 H 0.12916(18) 0.93171(18) 0.40654(18) 0.0246(5) Uiso 1.000000 1 R . .
C15 C 0.72874(18) 0.95772(18) 0.30853(17) 0.0181(4) Uani 1.000000 1 . . .
H15 H 0.74069(18) 1.02980(18) 0.29380(17) 0.0217(4) Uiso 1.000000 1 R . .
C13 C 0.81963(18) 0.81394(18) 0.36030(17) 0.0196(4) Uani 1.000000 1 . . .
H13 H 0.89360(18) 0.78801(18) 0.38068(17) 0.0235(4) Uiso 1.000000 1 R . .
C7 C 0.4049(2) 0.6125(2) 0.5918(2) 0.0344(5) Uani 1.000000 1 . . .
H7 H 0.3561(2) 0.5406(2) 0.5966(2) 0.0412(6) Uiso 1.000000 1 R . .
C10 C 0.5428(2) 0.82306(19) 0.57777(18) 0.0276(4) Uani 1.000000 1 . . .
H10 H 0.5897(2) 0.89619(19) 0.57351(18) 0.0332(5) Uiso 1.000000 1 R . .
C27 C 0.3678(2) 0.34045(19) 0.02576(18) 0.0233(4) Uani 1.000000 1 . . .
H27 H 0.4147(2) 0.30002(19) -0.02340(18) 0.0280(5) Uiso 1.000000 1 R . .
C6 C 0.3873(2) 0.6011(2) 0.47414(19) 0.0297(5) Uani 1.000000 1 . . .
H6 H 0.3281(2) 0.5208(2) 0.39855(19) 0.0357(6) Uiso 1.000000 1 R . .
C2 C -0.1202(2) 0.5385(2) 0.13246(19) 0.0290(4) Uani 1.000000 1 . . .
H2a H -0.0440(10) 0.6200(8) 0.1667(3) 0.0435(7) Uiso 1.000000 1 GR . .
H2b H -0.1054(16) 0.4639(8) 0.0720(8) 0.0435(7) Uiso 1.000000 1 GR . .
H2c H -0.2030(7) 0.5453(16) 0.0889(10) 0.0435(7) Uiso 1.000000 1 GR . .
C9 C 0.5610(2) 0.8324(2) 0.69473(19) 0.0333(5) Uani 1.000000 1 . . .
H9 H 0.6210(2) 0.9119(2) 0.77070(19) 0.0400(6) Uiso 1.000000 1 R . .
C1 C -0.13312(19) 0.51748(17) 0.24020(17) 0.0185(4) Uani 1.000000 1 . . .
O5 O 0.0510(7) 0.9837(8) 0.0365(6) 0.0373(16) Uani 0.250000 1 D . .
H4d H 0.384(3) 0.857(2) 0.973(3) 0.045(8) Uiso 1.000000 1 D . .
H4e H 0.367(3) 0.734(2) 0.914(2) 0.046(8) Uiso 1.000000 1 D . .
H3a H 0.733(2) 1.018(3) 0.073(2) 0.037(7) Uiso 1.000000 1 D . .
H3b H 0.606(3) 0.934(2) 0.011(3) 0.054(9) Uiso 1.000000 1 D . .
H5 H 0.001(7) 0.983(9) -0.028(5) 0.06(2) Uiso 0.500000 1 D . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
S1 Pt1 S1 180.0 2_566 .
S2 Pt1 S1 88.754(16) . 2_566
S2 Pt1 S1 91.246(16) . .
S2 Pt1 S1 88.754(16) 2_566 .
S2 Pt1 S1 91.246(16) 2_566 2_566
S2 Pt1 S2 180.0 . 2_566
C17 P1 C5 110.40(8) . .
C11 P1 C5 108.39(8) . .
C11 P1 C17 109.28(8) . .
C23 P1 C5 110.12(8) . .
C23 P1 C17 107.32(8) . .
C23 P1 C11 111.32(8) . .
C1 S1 Pt1 110.68(6) . .
C3 S2 Pt1 109.87(6) . 2_566
H3b O3 H3a 106(3) . .
H4e O4 H4d 105(3) . .
C7 C8 H8 120.03(12) . .
C9 C8 H8 120.03(12) . .
C9 C8 C7 119.94(18) . .
C19 C20 H20 119.92(11) . .
C21 C20 H20 119.92(11) . .
C21 C20 C19 120.17(17) . .
C10 C5 P1 118.79(14) . .
C6 C5 P1 121.59(14) . .
C6 C5 C10 119.56(16) . .
C11 C16 H16 120.17(10) . .
C15 C16 H16 120.17(11) . .
C15 C16 C11 119.66(16) . .
C17 C18 H18 120.07(10) . .
C19 C18 H18 120.07(11) . .
C19 C18 C17 119.86(16) . .
C18 C17 P1 118.03(13) . .
C22 C17 P1 121.66(13) . .
C22 C17 C18 120.31(16) . .
C16 C11 P1 121.20(13) . .
C12 C11 P1 118.70(13) . .
C12 C11 C16 120.09(16) . .
H12 C12 C11 120.09(10) . .
C13 C12 C11 119.82(16) . .
C13 C12 H12 120.09(11) . .
H22 C22 C17 120.44(10) . .
C21 C22 C17 119.12(17) . .
C21 C22 H22 120.44(11) . .
O2 C3 S2 120.51(14) . .
C4 C3 S2 120.18(14) . .
C4 C3 O2 119.31(17) . .
C18 C19 C20 119.93(17) . .
H19 C19 C20 120.04(11) . .
H19 C19 C18 120.04(11) . .
C28 C23 P1 122.86(14) . .
C24 C23 P1 116.87(13) . .
C24 C23 C28 120.26(16) . .
C15 C14 H14 119.63(10) . .
C13 C14 H14 119.63(11) . .
C13 C14 C15 120.75(16) . .
H28 C28 C23 120.34(10) . .
C27 C28 C23 119.32(17) . .
C27 C28 H28 120.34(11) . .
H24 C24 C23 120.27(10) . .
C25 C24 C23 119.46(17) . .
C25 C24 H24 120.27(11) . .
H25 C25 C24 119.87(11) . .
C26 C25 C24 120.26(18) . .
C26 C25 H25 119.87(11) . .
H4a C4 C3 109.5 . .
H4b C4 C3 109.5 . .
H4b C4 H4a 109.5 . .
H4c C4 C3 109.5 . .
H4c C4 H4a 109.5 . .
H4c C4 H4b 109.5 . .
H26 C26 C25 119.83(11) . .
C27 C26 C25 120.34(17) . .
C27 C26 H26 119.83(11) . .
C22 C21 C20 120.61(17) . .
H21 C21 C20 119.69(11) . .
H21 C21 C22 119.69(11) . .
C14 C15 C16 119.97(17) . .
H15 C15 C16 120.02(11) . .
H15 C15 C14 120.02(10) . .
C14 C13 C12 119.72(17) . .
H13 C13 C12 120.14(11) . .
H13 C13 C14 120.14(11) . .
H7 C7 C8 119.78(12) . .
C6 C7 C8 120.44(19) . .
C6 C7 H7 119.78(12) . .
H10 C10 C5 120.08(11) . .
C9 C10 C5 119.85(18) . .
C9 C10 H10 120.08(12) . .
C26 C27 C28 120.31(18) . .
H27 C27 C28 119.85(11) . .
H27 C27 C26 119.85(11) . .
C7 C6 C5 119.97(18) . .
H6 C6 C5 120.01(11) . .
H6 C6 C7 120.01(12) . .
H2b C2 H2a 109.5 . .
H2c C2 H2a 109.5 . .
H2c C2 H2b 109.5 . .
C1 C2 H2a 109.5 . .
C1 C2 H2b 109.5 . .
C1 C2 H2c 109.5 . .
C10 C9 C8 120.23(19) . .
H9 C9 C8 119.89(12) . .
H9 C9 C10 119.89(12) . .
O1 C1 S1 126.13(15) . .
C2 C1 S1 112.97(14) . .
C2 C1 O1 120.89(17) . .
H5 H5 O5 73(13) 2_575 2_575
H5 H5 O5 60(5) 2_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 S1 2.3048(4) .
Pt1 S1 2.3048(4) 2_566
Pt1 S2 2.3312(4) 2_566
Pt1 S2 2.3312(4) .
P1 C5 1.7939(17) .
P1 C17 1.7916(17) .
P1 C11 1.7962(17) .
P1 C23 1.7932(17) .
S1 C1 1.7413(19) .
S2 C3 1.7227(19) .
O2 C3 1.240(2) .
O1 C1 1.221(2) .
O3 H3a 0.834(16) .
O3 H3b 0.831(17) .
O4 H4d 0.814(17) .
O4 H4e 0.818(17) .
C8 H8 0.9500 .
C8 C7 1.371(3) .
C8 C9 1.377(3) .
C20 H20 0.9500 .
C20 C19 1.392(3) .
C20 C21 1.382(3) .
C5 C10 1.389(3) .
C5 C6 1.382(3) .
C16 H16 0.9500 .
C16 C11 1.396(2) .
C16 C15 1.390(2) .
C18 H18 0.9500 .
C18 C17 1.400(2) .
C18 C19 1.379(3) .
C17 C22 1.392(2) .
C11 C12 1.394(2) .
C12 H12 0.9500 .
C12 C13 1.388(2) .
C22 H22 0.9500 .
C22 C21 1.390(3) .
C3 C4 1.502(3) .
C19 H19 0.9500 .
C23 C28 1.392(2) .
C23 C24 1.400(2) .
C14 H14 0.9500 .
C14 C15 1.380(3) .
C14 C13 1.389(3) .
C28 H28 0.9500 .
C28 C27 1.390(3) .
C24 H24 0.9500 .
C24 C25 1.383(3) .
C25 H25 0.9500 .
C25 C26 1.384(3) .
C4 H4a 0.9800 .
C4 H4b 0.9800 .
C4 H4c 0.9800 .
C26 H26 0.9500 .
C26 C27 1.381(3) .
C21 H21 0.9500 .
C15 H15 0.9500 .
C13 H13 0.9500 .
C7 H7 0.9500 .
C7 C6 1.384(3) .
C10 H10 0.9500 .
C10 C9 1.385(3) .
C27 H27 0.9500 .
C6 H6 0.9500 .
C2 H2a 0.9800 .
C2 H2b 0.9800 .
C2 H2c 0.9800 .
C2 C1 1.513(3) .
C9 H9 0.9500 .
O5 O5 1.496(11) 2_575
O5 H5 0.78(6) 2_575
O5 H5 0.85(2) .
H5 H5 0.65(12) 2_575
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O3 H3a 1 0.8500 0.0200 0.0160
O3 H3b 1 0.8500 0.0200 0.0191
O4 H4d 1 0.8500 0.0200 0.0363
O4 H4e 1 0.8500 0.0200 0.0321
O5 H5 1 0.8500 0.0200 -0.0030
