#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/93/4069367.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_4069367
loop_
_publ_author_name
'Vicente, José'
'Arcas, Aurelia'
'Gálvez-López, María-Dolores'
'Jones, Peter G.'
'Bautista, Delia'
_publ_section_title
;
 Mono(2,6-dinitroaryl)platinum(II) and Mono- and
 Bis(2,6-dinitroaryl)platinum(IV) Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3501
_journal_paper_doi               10.1021/om9001582
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C37 H33 As Cl3 D N4 O14 Pt'
_chemical_formula_weight         1136.05
_chemical_name_systematic
;
 ?
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.664(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2324(14)
_cell_length_b                   9.5645(8)
_cell_length_c                   22.5031(18)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     4111.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SAMRT 1000 CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42564
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    4.479
_exptl_absorpt_correction_T_max  0.438
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 Program: XPREP

 Based on following measured faces:

 FACE   -1.00  0.00  0.00     0.108
 FACE    1.00  0.00  0.00     0.100
 FACE    0.00  0.00  1.00     0.121
 FACE    0.00  0.00 -1.00     0.114
 FACE    2.00  3.00 -2.00     0.197
 FACE   -2.00 -2.00 -1.00     0.213
 FACE    2.00 -2.00 -1.00     0.227
 FACE   -2.00  2.00  1.00     0.174
 FACE    0.00 -1.00  0.00     0.240
 FACE    2.00  2.00  1.00     0.194
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         12021
_refine_ls_number_restraints     456
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0202P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                9692
_reflns_number_total             12021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9001582_si_002.cif
_cod_data_source_block           ptcv
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C37 H33 D As Cl3 N4 O14 Pt'
_cod_database_code               4069367
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
Pt Pt 0.298541(4) 0.236845(8) 0.433093(3) 0.01576(2) Uani 1 1 d . . .
As As 0.219605(12) 0.38610(2) 0.480103(10) 0.01884(5) Uani 1 1 d . . .
O11 O 0.31840(8) 0.11710(16) 0.51025(7) 0.0237(3) Uani 1 1 d U . .
O12 O 0.36306(11) -0.07635(19) 0.54547(8) 0.0410(5) Uani 1 1 d U . .
O13 O 0.45292(10) -0.19956(19) 0.49216(8) 0.0353(4) Uani 1 1 d U . .
O14 O 0.51931(11) -0.2171(2) 0.38423(9) 0.0438(5) Uani 1 1 d U . .
O15 O 0.48911(9) -0.00306(18) 0.30014(7) 0.0277(4) Uani 1 1 d U . .
O16 O 0.35864(10) 0.1963(2) 0.27131(7) 0.0359(4) Uani 1 1 d U . .
O17 O 0.44880(11) 0.2971(2) 0.31951(9) 0.0429(5) Uani 1 1 d U . .
O21 O 0.39709(10) 0.47480(19) 0.40983(8) 0.0363(4) Uani 1 1 d U . .
O22 O 0.33774(10) 0.66454(18) 0.39277(8) 0.0334(4) Uani 1 1 d U . .
O23 O 0.31249(8) 0.65270(16) 0.27104(7) 0.0248(3) Uani 1 1 d U . .
O24 O 0.20683(9) 0.53538(18) 0.19059(7) 0.0283(4) Uani 1 1 d U . .
O25 O 0.15211(9) 0.27293(18) 0.21932(8) 0.0309(4) Uani 1 1 d U . .
O26 O 0.14298(11) 0.1479(2) 0.35679(10) 0.0490(6) Uani 1 1 d U . .
O27 O 0.21126(12) 0.04174(19) 0.30362(10) 0.0504(6) Uani 1 1 d U . .
C11 C 0.37106(11) 0.1016(2) 0.40810(9) 0.0176(4) Uani 1 1 d U . .
C12 C 0.39021(11) -0.0034(2) 0.45141(9) 0.0183(4) Uani 1 1 d U . .
C13 C 0.44077(12) -0.1106(2) 0.44653(10) 0.0224(5) Uani 1 1 d U . .
C14 C 0.47292(12) -0.1132(2) 0.39385(10) 0.0246(5) Uani 1 1 d U . .
C15 C 0.45894(12) -0.0070(2) 0.35201(10) 0.0215(5) Uani 1 1 d U . .
C16 C 0.40884(11) 0.0957(2) 0.35979(9) 0.0190(4) Uani 1 1 d U . .
C17 C 0.50677(13) -0.3041(2) 0.49652(12) 0.0290(5) Uani 1 1 d U . .
H17A H 0.4938 -0.3784 0.4673 0.035 Uiso 1 1 calc R . .
H17B H 0.5123 -0.3439 0.5369 0.035 Uiso 1 1 calc R . .
H17C H 0.5510 -0.2616 0.4883 0.035 Uiso 1 1 calc R . .
C18 C 0.49920(18) -0.3057(3) 0.33288(15) 0.0489(8) Uani 1 1 d U . .
H18A H 0.4506 -0.2856 0.3169 0.059 Uiso 1 1 calc R . .
H18B H 0.5034 -0.4040 0.3450 0.059 Uiso 1 1 calc R . .
H18C H 0.5300 -0.2872 0.3020 0.059 Uiso 1 1 calc R . .
C19 C 0.56405(13) 0.0135(3) 0.30685(12) 0.0373(6) Uani 1 1 d U . .
H19A H 0.5762 0.1080 0.3213 0.045 Uiso 1 1 calc R . .
H19B H 0.5815 -0.0010 0.2681 0.045 Uiso 1 1 calc R . .
H19C H 0.5854 -0.0552 0.3357 0.045 Uiso 1 1 calc R . .
C21 C 0.27350(11) 0.3360(2) 0.35584(9) 0.0167(4) Uani 1 1 d U . .
C22 C 0.29870(11) 0.4667(2) 0.34000(9) 0.0175(4) Uani 1 1 d U . .
C23 C 0.27885(12) 0.5338(2) 0.28571(10) 0.0203(4) Uani 1 1 d U . .
C24 C 0.22860(12) 0.4710(2) 0.24412(10) 0.0215(4) Uani 1 1 d U . .
C25 C 0.19977(12) 0.3434(2) 0.25839(10) 0.0216(4) Uani 1 1 d U . .
C26 C 0.22294(12) 0.2817(2) 0.31276(10) 0.0184(4) Uani 1 1 d U . .
C27 C 0.27216(15) 0.7798(3) 0.27530(13) 0.0359(6) Uani 1 1 d U . .
H27A H 0.2385 0.7898 0.2393 0.043 Uiso 1 1 calc R . .
H27B H 0.3038 0.8605 0.2788 0.043 Uiso 1 1 calc R . .
H27C H 0.2469 0.7750 0.3106 0.043 Uiso 1 1 calc R . .
C28 C 0.25198(15) 0.5141(4) 0.14528(11) 0.0446(8) Uani 1 1 d U . .
H28A H 0.2962 0.5638 0.1562 0.054 Uiso 1 1 calc R . .
H28B H 0.2294 0.5500 0.1070 0.054 Uiso 1 1 calc R . .
H28C H 0.2613 0.4140 0.1415 0.054 Uiso 1 1 calc R . .
C29 C 0.08494(15) 0.3385(3) 0.20714(14) 0.0473(8) Uani 1 1 d U . .
H29A H 0.0658 0.3568 0.2449 0.057 Uiso 1 1 calc R . .
H29B H 0.0532 0.2766 0.1822 0.057 Uiso 1 1 calc R . .
H29C H 0.0899 0.4269 0.1860 0.057 Uiso 1 1 calc R . .
C31 C 0.26903(12) 0.4602(2) 0.55285(10) 0.0236(5) Uani 1 1 d DU . .
C32 C 0.32910(14) 0.5389(3) 0.54979(11) 0.0326(6) Uani 1 1 d DU . .
H32 H 0.3440 0.5605 0.5120 0.039 Uiso 1 1 calc R . .
C33 C 0.36752(15) 0.5862(3) 0.60216(12) 0.0388(6) Uani 1 1 d DU . .
H33 H 0.4077 0.6429 0.6000 0.047 Uiso 1 1 calc R . .
C34 C 0.34750(15) 0.5511(3) 0.65721(12) 0.0401(7) Uani 1 1 d DU . .
H34 H 0.3744 0.5821 0.6929 0.048 Uiso 1 1 calc R . .
C35 C 0.28822(15) 0.4707(3) 0.66040(12) 0.0362(6) Uani 1 1 d DU . .
H35 H 0.2745 0.4463 0.6983 0.043 Uiso 1 1 calc R . .
C36 C 0.24882(13) 0.4256(3) 0.60858(10) 0.0275(5) Uani 1 1 d DU . .
H36 H 0.2080 0.3710 0.6110 0.033 Uiso 1 1 calc R . .
C41 C 0.13927(12) 0.2915(2) 0.50586(10) 0.0230(5) Uani 1 1 d DU . .
C42 C 0.14182(13) 0.1470(2) 0.51252(11) 0.0305(5) Uani 1 1 d DU . .
H42 H 0.1815 0.0962 0.5030 0.037 Uiso 1 1 calc R . .
C43 C 0.08621(15) 0.0775(3) 0.53311(13) 0.0387(6) Uani 1 1 d DU . .
H43 H 0.0876 -0.0213 0.5373 0.046 Uiso 1 1 calc R . .
C44 C 0.02864(14) 0.1513(3) 0.54764(12) 0.0361(6) Uani 1 1 d DU . .
H44 H -0.0091 0.1031 0.5623 0.043 Uiso 1 1 calc R . .
C45 C 0.02587(14) 0.2946(3) 0.54086(12) 0.0347(6) Uani 1 1 d DU . .
H45 H -0.0138 0.3452 0.5506 0.042 Uiso 1 1 calc R . .
C46 C 0.08157(13) 0.3651(3) 0.51963(11) 0.0293(5) Uani 1 1 d DU . .
H46 H 0.0797 0.4637 0.5147 0.035 Uiso 1 1 calc R . .
C51 C 0.17764(12) 0.5461(2) 0.43672(10) 0.0237(5) Uani 1 1 d DU . .
C52 C 0.12969(12) 0.5199(2) 0.38663(10) 0.0257(5) Uani 1 1 d DU . .
H52 H 0.1165 0.4265 0.3764 0.031 Uiso 1 1 calc R . .
C53 C 0.10112(13) 0.6300(3) 0.35170(12) 0.0328(6) Uani 1 1 d DU . .
H53 H 0.0686 0.6118 0.3175 0.039 Uiso 1 1 calc R . .
C54 C 0.11990(14) 0.7659(3) 0.36666(13) 0.0351(6) Uani 1 1 d DU . .
H54 H 0.1005 0.8410 0.3425 0.042 Uiso 1 1 calc R . .
C55 C 0.16632(15) 0.7928(3) 0.41618(13) 0.0363(6) Uani 1 1 d DU . .
H55 H 0.1786 0.8867 0.4264 0.044 Uiso 1 1 calc R . .
C56 C 0.19595(14) 0.6832(2) 0.45207(12) 0.0290(5) Uani 1 1 d DU . .
H56 H 0.2281 0.7024 0.4864 0.035 Uiso 1 1 calc R . .
N11 N 0.35685(10) 0.0080(2) 0.50489(8) 0.0236(4) Uani 1 1 d U . .
N12 N 0.40417(11) 0.2052(2) 0.31323(9) 0.0258(4) Uani 1 1 d U . .
N21 N 0.34836(10) 0.5407(2) 0.38348(8) 0.0227(4) Uani 1 1 d U . .
N22 N 0.18983(10) 0.1467(2) 0.32504(8) 0.0233(4) Uani 1 1 d U . .
C99 C 0.09265(17) 0.7740(3) 0.15805(16) 0.0491(8) Uani 1 1 d DU . .
H99 H 0.1237 0.7089 0.1838 0.059 Uiso 1 1 calc R A 1
Cl1 Cl 0.12678(6) 0.79261(9) 0.08903(5) 0.0540(3) Uani 0.879(2) 1 d PDU B 1
Cl2 Cl 0.09108(15) 0.9364(3) 0.19531(12) 0.0767(8) Uani 0.879(2) 1 d PDU B 1
Cl3 Cl 0.00894(5) 0.70117(10) 0.14688(6) 0.0594(3) Uani 0.879(2) 1 d PDU B 1
Cl1' Cl 0.0417(7) 0.7792(12) 0.0924(5) 0.108(4) Uiso 0.121(2) 1 d PDU B 2
Cl2' Cl 0.0070(8) 0.7145(16) 0.1965(8) 0.137(6) Uiso 0.121(2) 1 d PDU B 2
Cl3' Cl 0.0997(7) 0.9428(11) 0.1922(5) 0.0230(17) Uiso 0.121(2) 1 d PDU B 2
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C21 Pt C11 99.58(8) y
C21 Pt O11 174.31(7) y
C11 Pt O11 79.31(7) y
C21 Pt As 90.00(6) y
C11 Pt As 170.18(6) y
O11 Pt As 91.36(4) y
C31 As C41 104.44(10) y
C31 As C51 105.80(10) y
C41 As C51 102.68(10) y
C31 As Pt 108.40(7) y
C41 As Pt 114.75(7) y
C51 As Pt 119.46(7) y
N11 O11 Pt 114.75(12) y
C13 O13 C17 123.9(2) y
C14 O14 C18 115.6(2) y
C15 O15 C19 115.69(19) y
C23 O23 C27 114.16(18) y
C24 O24 C28 114.41(18) y
C25 O25 C29 115.4(2) y
C16 C11 C12 113.27(19) y
C16 C11 Pt 133.43(16) y
C12 C11 Pt 113.14(15) y
C11 C12 C13 125.5(2) y
C11 C12 N11 114.71(18) y
C13 C12 N11 119.68(19) y
O13 C13 C14 125.9(2) y
O13 C13 C12 117.4(2) y
C14 C13 C12 116.7(2) y
O14 C14 C15 120.1(2) y
O14 C14 C13 120.4(2) y
C15 C14 C13 119.4(2) y
O15 C15 C14 122.2(2) y
O15 C15 C16 117.0(2) y
C14 C15 C16 120.6(2) y
C11 C16 C15 124.1(2) y
C11 C16 N12 122.46(19) y
C15 C16 N12 113.27(19) y
C26 C21 C22 112.97(18) y
C26 C21 Pt 120.61(16) y
C22 C21 Pt 126.27(15) y
C23 C22 C21 124.5(2) y
C23 C22 N21 116.95(19) y
C21 C22 N21 118.57(18) y
O23 C23 C22 120.4(2) y
O23 C23 C24 120.29(19) y
C22 C23 C24 119.1(2) y
O24 C24 C25 120.4(2) y
O24 C24 C23 120.7(2) y
C25 C24 C23 118.93(19) y
O25 C25 C26 118.7(2) y
O25 C25 C24 122.5(2) y
C26 C25 C24 118.7(2) y
C25 C26 C21 125.7(2) y
C25 C26 N22 115.81(19) y
C21 C26 N22 118.48(18) y
C32 C31 C36 119.6(2) ?
C32 C31 As 119.23(17) ?
C36 C31 As 120.94(18) ?
C31 C32 C33 119.8(2) ?
C34 C33 C32 120.3(3) ?
C33 C34 C35 119.9(3) ?
C36 C35 C34 120.2(2) ?
C35 C36 C31 120.1(2) ?
C46 C41 C42 120.2(2) ?
C46 C41 As 121.28(18) ?
C42 C41 As 118.52(18) ?
C43 C42 C41 119.6(2) ?
C42 C43 C44 120.4(2) ?
C45 C44 C43 120.1(2) ?
C44 C45 C46 119.8(2) ?
C41 C46 C45 120.0(2) ?
C56 C51 C52 119.7(2) ?
C56 C51 As 122.70(18) ?
C52 C51 As 117.54(17) ?
C53 C52 C51 120.2(2) ?
C54 C53 C52 120.1(3) ?
C55 C54 C53 120.2(2) ?
C54 C55 C56 120.7(3) ?
C51 C56 C55 119.2(3) ?
O12 N11 O11 118.27(19) ?
O12 N11 C12 124.55(19) ?
O11 N11 C12 117.17(17) ?
O16 N12 O17 125.0(2) ?
O16 N12 C16 118.7(2) ?
O17 N12 C16 116.3(2) ?
O22 N21 O21 123.3(2) ?
O22 N21 C22 118.18(18) ?
O21 N21 C22 118.49(18) ?
O27 N22 O26 123.7(2) ?
O27 N22 C26 118.5(2) ?
O26 N22 C26 117.81(19) ?
Cl3 C99 Cl1 110.17(19) ?
Cl3 C99 Cl2 110.7(2) ?
Cl1 C99 Cl2 110.96(19) ?
Cl1' C99 Cl3' 111.1(6) ?
Cl1' C99 Cl2' 87.9(7) ?
Cl3' C99 Cl2' 95.5(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt C21 1.990(2) y
Pt C11 2.029(2) y
Pt O11 2.0780(15) y
Pt As 2.4154(3) y
As C31 1.930(2) y
As C41 1.937(2) y
As C51 1.940(2) y
O11 N11 1.293(2) y
O12 N11 1.214(2) y
O13 C13 1.333(3) y
O13 C17 1.435(3) y
O14 C14 1.370(3) y
O14 C18 1.449(4) y
O15 C15 1.363(3) y
O15 C19 1.440(3) y
O16 N12 1.213(3) y
O17 N12 1.225(3) y
O21 N21 1.224(2) y
O22 N21 1.224(2) y
O23 C23 1.368(3) y
O23 C27 1.451(3) y
O24 C24 1.374(2) y
O24 C28 1.428(3) y
O25 C25 1.371(3) y
O25 C29 1.433(3) y
O26 N22 1.213(3) y
O27 N22 1.207(3) y
C11 C16 1.377(3) y
C11 C12 1.418(3) y
C12 C13 1.426(3) y
C12 N11 1.432(3) y
C13 C14 1.399(3) y
C14 C15 1.389(3) y
C15 C16 1.401(3) y
C16 N12 1.477(3) y
C21 C26 1.392(3) y
C21 C22 1.401(3) y
C22 C23 1.394(3) y
C22 N21 1.468(3) y
C23 C24 1.400(3) y
C24 C25 1.394(3) y
C25 C26 1.385(3) y
C26 N22 1.480(3) y
C31 C32 1.387(3) ?
C31 C36 1.395(3) ?
C32 C33 1.392(3) ?
C33 C34 1.381(4) ?
C34 C35 1.384(4) ?
C35 C36 1.384(3) ?
C41 C46 1.380(3) ?
C41 C42 1.391(3) ?
C42 C43 1.384(3) ?
C43 C44 1.384(4) ?
C44 C45 1.380(4) ?
C45 C46 1.396(3) ?
C51 C56 1.390(3) ?
C51 C52 1.394(3) ?
C52 C53 1.389(3) ?
C53 C54 1.380(4) ?
C54 C55 1.369(4) ?
C55 C56 1.403(4) ?
C99 Cl1' 1.675(11) ?
C99 Cl3 1.745(3) ?
C99 Cl1 1.764(4) ?
C99 Cl2 1.767(4) ?
C99 Cl3' 1.786(11) ?
C99 Cl2' 2.029(13) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C99 H99 O24 1.00 2.30 3.193(3) 148.5 .
C35 H35 O16 0.95 2.56 3.135(3) 119.1 4_566
C17 H17A O21 0.98 2.56 3.431(3) 148.3 1_545
C17 H17B O21 0.98 2.36 3.102(3) 132.2 3_656
