#------------------------------------------------------------------------------
#$Date: 2018-08-12 05:30:54 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/24/7002475.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_7002475
loop_
_publ_author_name
'Grant, Gregory J.'
'Benefield, Desirée A.'
'VanDerveer, Donald G.'
_publ_section_title
;
 Thiacrown PtII complexes with group 15 donor ligands:
 pentacoordination in Pt(II) complexes
;
_journal_coden_ASTM              DTARAF
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8605
_journal_page_last               8615
_journal_paper_doi               10.1039/b909875e
_journal_year                    2009
_chemical_formula_moiety         'C24 H27 As Cl Pt S3, C1.5 H4.5 N1.5 O3'
_chemical_formula_sum            'C25.5 H31.5 As Cl F6 N1.5 O3 P Pt S3'
_chemical_formula_weight         953.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0987(16)
_cell_length_b                   18.742(4)
_cell_length_c                   20.965(4)
_cell_measurement_reflns_used    11480
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.3839
_cell_measurement_theta_min      3.1186
_cell_volume                     3172.6(11)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC,2001)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2001)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker AXS,2000)'
_computing_publication_material  'SHELXTL 6.10 (Bruker AXS,2000)'
_computing_structure_refinement  'SHELXTL 6.10 (Bruker AXS,2000)'
_computing_structure_solution    'SHELXTL 6.10 (Bruker AXS,2000)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
Number of images: 260
Slice: -40.0000 - 90.0000
Image width: 0.5000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 27.6357
2theta: -0.0183
scan:
Number of images: 220
Slice: -30.0000 - 80.0000
Image width: 0.5000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 54.0000
Phi: 90.0000
XTD: 27.6357
2theta: -0.0183

;
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC8: Eulerian 3 circle
;
_diffrn_measurement_method       omega
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23387
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.857
_exptl_absorpt_correction_T_max  0.2764
_exptl_absorpt_correction_T_min  0.0939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'REQAB, Rigaku/MSC, The Woodlands, TX, USA, 1999'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0308P)²+7.2460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                5258
_reflns_number_total             5650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B909875E.txt
_cod_data_source_block           ptasph3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3172.5(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C25.50 H31.50 As Cl F6 N1.50 O3 P Pt S3'
_cod_database_code               7002475
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Pt1 Pt 0.135662(19) 0.948968(8) 0.257169(7) 0.01389(7) Uani 1 1 d . . .
As1 As 0.24268(5) 1.03884(2) 0.191354(19) 0.01299(10) Uani 1 1 d . . .
Cl1 Cl 0.40797(14) 0.92663(6) 0.29621(6) 0.0276(3) Uani 1 1 d . . .
S1 S 0.00163(15) 1.00922(6) 0.37763(6) 0.0241(3) Uani 1 1 d . . .
C2 C -0.0036(6) 0.9241(3) 0.4195(2) 0.0271(10) Uani 1 1 d . . .
H2A H 0.0378 0.9316 0.4632 0.033 Uiso 1 1 calc R . .
H2B H -0.1171 0.9095 0.4199 0.033 Uiso 1 1 calc R . .
C3 C 0.0935(6) 0.8631(2) 0.3926(2) 0.0238(10) Uani 1 1 d . . .
H3A H 0.0676 0.8203 0.4150 0.029 Uiso 1 1 calc R . .
H3B H 0.2092 0.8725 0.4024 0.029 Uiso 1 1 calc R . .
S4 S 0.06195(14) 0.84502(5) 0.30742(5) 0.0189(2) Uani 1 1 d . . .
C5 C -0.1632(6) 0.8405(3) 0.2928(2) 0.0262(10) Uani 1 1 d . . .
H5A H -0.1976 0.7915 0.2917 0.031 Uiso 1 1 calc R . .
H5B H -0.2139 0.8636 0.3272 0.031 Uiso 1 1 calc R . .
C6 C -0.2203(6) 0.8763(3) 0.2301(2) 0.0271(11) Uani 1 1 d . . .
H6A H -0.3383 0.8823 0.2286 0.033 Uiso 1 1 calc R . .
H6B H -0.1971 0.8448 0.1957 0.033 Uiso 1 1 calc R . .
S7 S -0.12708(14) 0.96225(6) 0.21612(5) 0.0210(2) Uani 1 1 d . . .
C8 C -0.2256(6) 1.0243(3) 0.2677(2) 0.0266(11) Uani 1 1 d . . .
H8A H -0.1847 1.0710 0.2588 0.032 Uiso 1 1 calc R . .
H8B H -0.3418 1.0243 0.2545 0.032 Uiso 1 1 calc R . .
C9 C -0.2090(6) 1.0148(3) 0.3398(2) 0.0273(11) Uani 1 1 d . . .
H9A H -0.2669 0.9720 0.3499 0.033 Uiso 1 1 calc R . .
H9B H -0.2640 1.0540 0.3586 0.033 Uiso 1 1 calc R . .
C10 C 0.0887(5) 1.0888(2) 0.1317(2) 0.0159(9) Uani 1 1 d . . .
C11 C 0.0838(6) 1.0749(2) 0.0663(2) 0.0201(9) Uani 1 1 d . . .
H11A H 0.1586 1.0416 0.0501 0.024 Uiso 1 1 calc R . .
C12 C -0.0314(6) 1.1101(3) 0.0249(2) 0.0265(11) Uani 1 1 d . . .
H12A H -0.0327 1.1020 -0.0199 0.032 Uiso 1 1 calc R . .
C13 C -0.1442(6) 1.1568(2) 0.0484(2) 0.0254(10) Uani 1 1 d . . .
H13A H -0.2253 1.1792 0.0200 0.031 Uiso 1 1 calc R . .
C14 C -0.1389(6) 1.1710(2) 0.1141(2) 0.0234(10) Uani 1 1 d . . .
H14A H -0.2159 1.2033 0.1303 0.028 Uiso 1 1 calc R . .
C15 C -0.0205(6) 1.1378(2) 0.1556(2) 0.0213(9) Uani 1 1 d . . .
H15A H -0.0140 1.1485 0.2000 0.026 Uiso 1 1 calc R . .
C16 C 0.3605(5) 1.1155(2) 0.2363(2) 0.0160(9) Uani 1 1 d . . .
C17 C 0.4190(6) 1.1725(2) 0.2022(2) 0.0214(10) Uani 1 1 d . . .
H17A H 0.3976 1.1747 0.1571 0.026 Uiso 1 1 calc R . .
C18 C 0.5088(6) 1.2262(3) 0.2346(3) 0.0288(11) Uani 1 1 d . . .
H18A H 0.5520 1.2646 0.2114 0.035 Uiso 1 1 calc R . .
C19 C 0.5356(7) 1.2240(3) 0.3007(3) 0.0324(12) Uani 1 1 d . . .
H19A H 0.5983 1.2605 0.3226 0.039 Uiso 1 1 calc R . .
C20 C 0.4716(7) 1.1688(3) 0.3349(3) 0.0325(12) Uani 1 1 d . . .
H20A H 0.4871 1.1685 0.3803 0.039 Uiso 1 1 calc R . .
C21 C 0.3841(6) 1.1133(2) 0.3030(2) 0.0234(10) Uani 1 1 d . . .
H21A H 0.3414 1.0749 0.3263 0.028 Uiso 1 1 calc R . .
C22 C 0.3939(5) 0.9930(2) 0.13718(19) 0.0148(8) Uani 1 1 d . . .
C23 C 0.5239(6) 1.0284(2) 0.1113(2) 0.0194(9) Uani 1 1 d . . .
H23A H 0.5420 1.0777 0.1198 0.023 Uiso 1 1 calc R . .
C24 C 0.6261(6) 0.9921(2) 0.0734(2) 0.0240(10) Uani 1 1 d . . .
H24A H 0.7150 1.0166 0.0559 0.029 Uiso 1 1 calc R . .
C25 C 0.6016(6) 0.9200(2) 0.0600(2) 0.0227(10) Uani 1 1 d . . .
H25A H 0.6734 0.8952 0.0340 0.027 Uiso 1 1 calc R . .
C26 C 0.4717(6) 0.8851(2) 0.0852(2) 0.0242(10) Uani 1 1 d . . .
H26A H 0.4534 0.8360 0.0759 0.029 Uiso 1 1 calc R . .
C27 C 0.3680(6) 0.9206(2) 0.1238(2) 0.0203(9) Uani 1 1 d . . .
H27A H 0.2794 0.8959 0.1411 0.024 Uiso 1 1 calc R . .
P1 P 0.39165(17) 0.28148(7) 0.02750(6) 0.0250(3) Uani 1 1 d . . .
F1 F 0.3288(5) 0.35898(16) 0.00480(19) 0.0527(10) Uani 1 1 d . . .
F2 F 0.3078(4) 0.24892(17) -0.03751(14) 0.0388(7) Uani 1 1 d . . .
F3 F 0.4527(4) 0.20328(17) 0.04880(15) 0.0402(8) Uani 1 1 d . . .
F4 F 0.4760(5) 0.3130(2) 0.09215(17) 0.0615(11) Uani 1 1 d . . .
F5 F 0.2237(4) 0.26922(17) 0.06163(16) 0.0422(8) Uani 1 1 d . . .
F6 F 0.5600(4) 0.2931(2) -0.00647(16) 0.0453(8) Uani 1 1 d . . .
C29 C 0.4223(8) 0.5117(3) -0.0142(5) 0.069(2) Uani 0.50 1 d P . .
N2 N 0.4223(8) 0.5117(3) -0.0142(5) 0.069(2) Uani 0.50 1 d P . .
O3 O 0.4107(15) 0.5001(6) -0.0648(4) 0.065(3) Uani 0.50 1 d P . .
O4 O 0.3319(12) 0.5391(6) 0.0249(5) 0.060(3) Uani 0.50 1 d P . .
C28 C -0.0642(7) 0.1978(3) 0.4288(3) 0.0363(12) Uani 1 1 d . . .
H28A H -0.1808 0.1937 0.4335 0.054 Uiso 1 1 calc R . .
H28B H -0.0143 0.2280 0.4619 0.054 Uiso 1 1 calc R . .
H28C H -0.0143 0.1513 0.4320 0.054 Uiso 1 1 calc R . .
N1 N -0.0385(6) 0.2288(3) 0.3660(2) 0.0406(12) Uani 1 1 d . . .
O1 O -0.0154(8) 0.1879(3) 0.3229(2) 0.0793(18) Uani 1 1 d . . .
O2 O -0.0481(6) 0.2931(3) 0.3612(3) 0.0657(15) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'
As As 0.0499 2.0058 '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'
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'
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
S7 Pt1 S4 89.86(4) . . ?
S7 Pt1 Cl1 175.65(4) . . ?
S4 Pt1 Cl1 87.67(4) . . ?
S7 Pt1 As1 94.37(4) . . ?
S4 Pt1 As1 167.59(3) . . ?
Cl1 Pt1 As1 87.34(3) . . ?
C16 As1 C22 107.81(18) . . ?
C16 As1 C10 102.97(17) . . ?
C22 As1 C10 103.92(18) . . ?
C16 As1 Pt1 115.59(13) . . ?
C22 As1 Pt1 107.55(12) . . ?
C10 As1 Pt1 118.06(13) . . ?
C2 S1 C9 101.7(2) . . ?
C3 C2 S1 116.5(3) . . ?
C3 C2 H2A 108.2 . . ?
S1 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
S1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
C2 C3 S4 117.9(3) . . ?
C2 C3 H3A 107.8 . . ?
S4 C3 H3A 107.8 . . ?
C2 C3 H3B 107.8 . . ?
S4 C3 H3B 107.8 . . ?
H3A C3 H3B 107.2 . . ?
C3 S4 C5 103.6(2) . . ?
C3 S4 Pt1 105.60(15) . . ?
C5 S4 Pt1 104.59(16) . . ?
C6 C5 S4 111.0(3) . . ?
C6 C5 H5A 109.4 . . ?
S4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
S4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 S7 115.5(3) . . ?
C5 C6 H6A 108.4 . . ?
S7 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
S7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C6 S7 C8 105.4(2) . . ?
C6 S7 Pt1 103.51(16) . . ?
C8 S7 Pt1 106.86(16) . . ?
C9 C8 S7 120.6(3) . . ?
C9 C8 H8A 107.2 . . ?
S7 C8 H8A 107.2 . . ?
C9 C8 H8B 107.2 . . ?
S7 C8 H8B 107.2 . . ?
H8A C8 H8B 106.8 . . ?
C8 C9 S1 116.5(4) . . ?
C8 C9 H9A 108.2 . . ?
S1 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
S1 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C11 C10 C15 120.4(4) . . ?
C11 C10 As1 120.9(3) . . ?
C15 C10 As1 118.8(3) . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C10 119.8(4) . . ?
C14 C15 H15A 120.1 . . ?
C10 C15 H15A 120.1 . . ?
C17 C16 C21 120.8(4) . . ?
C17 C16 As1 119.8(3) . . ?
C21 C16 As1 119.4(3) . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C16 C21 C20 118.8(5) . . ?
C16 C21 H21A 120.6 . . ?
C20 C21 H21A 120.6 . . ?
C23 C22 C27 119.4(4) . . ?
C23 C22 As1 123.4(3) . . ?
C27 C22 As1 117.2(3) . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C25 C26 C27 120.7(4) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C26 C27 C22 119.8(4) . . ?
C26 C27 H27A 120.1 . . ?
C22 C27 H27A 120.1 . . ?
F4 P1 F2 179.4(2) . . ?
F4 P1 F3 90.0(2) . . ?
F2 P1 F3 89.41(17) . . ?
F4 P1 F1 91.2(2) . . ?
F2 P1 F1 89.4(2) . . ?
F3 P1 F1 178.8(2) . . ?
F4 P1 F6 90.3(2) . . ?
F2 P1 F6 89.57(19) . . ?
F3 P1 F6 89.62(19) . . ?
F1 P1 F6 90.4(2) . . ?
F4 P1 F5 89.8(2) . . ?
F2 P1 F5 90.41(19) . . ?
F3 P1 F5 89.92(18) . . ?
F1 P1 F5 90.09(19) . . ?
F6 P1 F5 179.5(2) . . ?
O3 C29 O4 135.7(11) . . ?
O3 C29 N2 110.8(11) . 3_665 ?
O4 C29 N2 113.4(11) . 3_665 ?
O3 C29 C29 110.8(11) . 3_665 ?
O4 C29 C29 113.4(11) . 3_665 ?
N2 C29 C29 0.0(8) 3_665 3_665 ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 N1 O2 125.6(6) . . ?
O1 N1 C28 117.3(5) . . ?
O2 N1 C28 117.0(5) . . ?
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 S7 2.2464(12) . ?
Pt1 S4 2.3151(11) . ?
Pt1 Cl1 2.3299(13) . ?
Pt1 As1 2.3829(6) . ?
As1 C16 1.930(4) . ?
As1 C22 1.935(4) . ?
As1 C10 1.937(4) . ?
S1 C2 1.823(5) . ?
S1 C9 1.828(5) . ?
C2 C3 1.522(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 S4 1.815(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
S4 C5 1.827(5) . ?
C5 C6 1.516(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C6 S7 1.813(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
S7 C8 1.814(5) . ?
C8 C9 1.517(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C10 C11 1.393(6) . ?
C10 C15 1.395(6) . ?
C11 C12 1.390(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.384(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.399(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.390(6) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(6) . ?
C16 C21 1.397(6) . ?
C17 C18 1.388(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.382(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.398(7) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.390(6) . ?
C22 C27 1.398(6) . ?
C23 C24 1.372(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.391(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.379(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.381(7) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
P1 F4 1.584(3) . ?
P1 F2 1.596(3) . ?
P1 F3 1.599(3) . ?
P1 F1 1.599(3) . ?
P1 F6 1.601(3) . ?
P1 F5 1.601(3) . ?
C29 O3 1.081(11) . ?
C29 O4 1.251(12) . ?
C29 N2 1.420(14) 3_665 ?
C29 C29 1.420(14) 3_665 ?
C28 N1 1.470(7) . ?
C28 H28A 0.9599 . ?
C28 H28B 0.9599 . ?
C28 H28C 0.9599 . ?
N1 O1 1.209(7) . ?
N1 O2 1.211(7) . ?
