#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:07:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179094 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/56/4305616.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_4305616
loop_
_publ_author_name
'José Ruiz'
'Julia Lorenzo'
'Consuelo Vicente'
'Gregorio López'
'Miguel Monge'
'Francesc X. Avilés'
'Delia Bautista'
'Virtudes Moreno'
'Antonio Laguna'
_publ_contact_author
;
Jose Ruiz
Departamento de Quimica Inorganica
Facultad de Quimica
Universidad de Murcia
Campus de Espinardo
E-30100 Murcia Spain
;
_publ_contact_author_email       'jruiz@um.es '
_publ_section_title
;
New Palladium(II) and Platinum(II) Complexes with 9-Aminoacridine:
Structures, Luminiscence, Theoretical Calculations, and Antitumor Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6990
_journal_page_last               7001
_journal_paper_doi               10.1021/ic800589m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C43 H43 Cl N3 O5 P Pt'
_chemical_formula_weight         943.31
_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                 105.367(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8181(6)
_cell_length_b                   14.6014(6)
_cell_length_c                   20.0898(8)
_cell_measurement_reflns_used    8233
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.50
_cell_volume                     3908.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω-scan
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42435
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    3.749
_exptl_absorpt_correction_T_max  0.5518
_exptl_absorpt_correction_T_min  0.3993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    'NH free, rigid methyls others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7984
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0277
_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)+(0.0181P)²+8.8862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                7810
_reflns_number_total             7984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800589m-file002_3.cif
_cod_data_source_block           2
_cod_database_code               4305616
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 0.235413(9) 0.583779(8) 0.171222(6) 0.01255(4) Uani 1 1 d . . .
P1 P 0.40181(6) 0.56745(5) 0.19728(4) 0.01229(16) Uani 1 1 d . . .
N1 N 0.0771(2) 0.60725(19) 0.14219(14) 0.0159(6) Uani 1 1 d . . .
N9 N 0.2088(2) 0.44393(19) 0.15097(14) 0.0151(6) Uani 1 1 d . . .
H09 H 0.198(3) 0.416(3) 0.187(2) 0.026(11) Uiso 1 1 d . . .
N10 N 0.2134(2) 0.2484(2) 0.00371(16) 0.0213(6) Uani 1 1 d . . .
H010 H 0.219(3) 0.209(3) -0.021(2) 0.023(11) Uiso 1 1 d . . .
C1 C 0.1428(3) 0.2579(3) 0.1673(2) 0.0292(9) Uani 1 1 d . . .
H1 H 0.1385 0.3004 0.2022 0.035 Uiso 1 1 calc R . .
C2 C 0.1167(4) 0.1682(3) 0.1733(2) 0.0387(10) Uani 1 1 d . . .
H2 H 0.0953 0.1492 0.2123 0.046 Uiso 1 1 calc R . .
C3 C 0.1214(3) 0.1044(3) 0.1221(2) 0.0367(10) Uani 1 1 d . . .
H3 H 0.1022 0.0426 0.1261 0.044 Uiso 1 1 calc R . .
C4 C 0.1538(3) 0.1315(3) 0.0662(2) 0.0282(8) Uani 1 1 d . . .
H4 H 0.1576 0.0883 0.0316 0.034 Uiso 1 1 calc R . .
C5 C 0.2542(3) 0.3585(2) -0.07233(18) 0.0203(7) Uani 1 1 d . . .
H5 H 0.2611 0.3105 -0.1027 0.024 Uiso 1 1 calc R . .
C6 C 0.2676(3) 0.4476(3) -0.08916(17) 0.0210(7) Uani 1 1 d . . .
H6 H 0.2844 0.4610 -0.1310 0.025 Uiso 1 1 calc R . .
C7 C 0.2570(3) 0.5191(2) -0.04521(17) 0.0191(7) Uani 1 1 d . . .
H7 H 0.2642 0.5809 -0.0578 0.023 Uiso 1 1 calc R . .
C8 C 0.2359(2) 0.4989(2) 0.01652(16) 0.0160(7) Uani 1 1 d . . .
H8 H 0.2299 0.5474 0.0467 0.019 Uiso 1 1 calc R . .
C9 C 0.2030(2) 0.3840(2) 0.10191(17) 0.0150(6) Uani 1 1 d . . .
C11 C 0.2302(2) 0.3377(2) -0.01014(17) 0.0171(7) Uani 1 1 d . . .
C12 C 0.2230(2) 0.4074(2) 0.03611(16) 0.0145(6) Uani 1 1 d . . .
C13 C 0.1759(2) 0.2882(2) 0.11002(17) 0.0177(7) Uani 1 1 d . . .
C14 C 0.1813(3) 0.2231(2) 0.05992(18) 0.0199(7) Uani 1 1 d . . .
C21 C 0.2366(2) 0.7163(2) 0.19954(16) 0.0147(6) Uani 1 1 d . . .
C22 C 0.1431(3) 0.7607(2) 0.17410(18) 0.0220(7) Uani 1 1 d . . .
C23 C 0.1259(3) 0.8488(3) 0.1942(2) 0.0258(8) Uani 1 1 d . . .
H23 H 0.0623 0.8767 0.1761 0.031 Uiso 1 1 calc R . .
C24 C 0.2017(3) 0.8960(2) 0.2406(2) 0.0253(8) Uani 1 1 d . . .
H24 H 0.1902 0.9562 0.2547 0.030 Uiso 1 1 calc R . .
C25 C 0.2943(3) 0.8546(2) 0.26628(18) 0.0200(7) Uani 1 1 d . . .
H25 H 0.3464 0.8867 0.2982 0.024 Uiso 1 1 calc R . .
C26 C 0.3115(2) 0.7668(2) 0.24578(16) 0.0164(7) Uani 1 1 d . . .
H26 H 0.3759 0.7401 0.2635 0.020 Uiso 1 1 calc R . .
C27 C 0.0638(3) 0.7069(2) 0.12423(18) 0.0219(7) Uani 1 1 d . . .
H27A H 0.0692 0.7169 0.0766 0.026 Uiso 1 1 calc R . .
H27B H -0.0035 0.7274 0.1265 0.026 Uiso 1 1 calc R . .
C28 C 0.0357(3) 0.5878(3) 0.20170(19) 0.0267(8) Uani 1 1 d . . .
H28A H -0.0370 0.5985 0.1883 0.032 Uiso 1 1 calc R . .
H28B H 0.0674 0.6283 0.2402 0.032 Uiso 1 1 calc R . .
H28C H 0.0491 0.5239 0.2159 0.032 Uiso 1 1 calc R . .
C29 C 0.0197(3) 0.5532(3) 0.08218(18) 0.0225(7) Uani 1 1 d . . .
H29A H 0.0260 0.4878 0.0936 0.027 Uiso 1 1 calc R . .
H29B H 0.0463 0.5650 0.0424 0.027 Uiso 1 1 calc R . .
H29C H -0.0512 0.5709 0.0709 0.027 Uiso 1 1 calc R . .
C31 C 0.4642(2) 0.5528(2) 0.28852(17) 0.0159(6) Uani 1 1 d . . .
C32 C 0.5624(3) 0.5201(2) 0.31051(18) 0.0215(7) Uani 1 1 d . . .
H32 H 0.5962 0.5010 0.2774 0.026 Uiso 1 1 calc R . .
C33 C 0.6109(3) 0.5152(3) 0.37988(19) 0.0271(8) Uani 1 1 d . . .
H33 H 0.6780 0.4937 0.3943 0.032 Uiso 1 1 calc R . .
C34 C 0.5620(3) 0.5417(3) 0.42856(18) 0.0278(9) Uani 1 1 d . . .
H34 H 0.5963 0.5405 0.4762 0.033 Uiso 1 1 calc R . .
C35 C 0.4634(3) 0.5698(2) 0.40779(18) 0.0231(8) Uani 1 1 d . . .
H35 H 0.4290 0.5853 0.4414 0.028 Uiso 1 1 calc R . .
C36 C 0.4135(3) 0.5757(2) 0.33764(17) 0.0184(7) Uani 1 1 d . . .
H36 H 0.3455 0.5952 0.3235 0.022 Uiso 1 1 calc R . .
C41 C 0.4646(3) 0.6629(2) 0.16710(17) 0.0163(7) Uani 1 1 d . . .
C42 C 0.4103(3) 0.7120(2) 0.11012(18) 0.0215(7) Uani 1 1 d . . .
H42 H 0.3426 0.6961 0.0886 0.026 Uiso 1 1 calc R . .
C43 C 0.4551(3) 0.7846(3) 0.0845(2) 0.0287(9) Uani 1 1 d . . .
H43 H 0.4176 0.8180 0.0455 0.034 Uiso 1 1 calc R . .
C44 C 0.5534(3) 0.8085(3) 0.1152(2) 0.0293(9) Uani 1 1 d . . .
H44 H 0.5835 0.8583 0.0977 0.035 Uiso 1 1 calc R . .
C45 C 0.6076(3) 0.7596(3) 0.1713(2) 0.0261(8) Uani 1 1 d . . .
H45 H 0.6753 0.7759 0.1924 0.031 Uiso 1 1 calc R . .
C46 C 0.5644(3) 0.6867(2) 0.19746(18) 0.0199(7) Uani 1 1 d . . .
H46 H 0.6027 0.6531 0.2360 0.024 Uiso 1 1 calc R . .
C51 C 0.4427(2) 0.4681(2) 0.15669(16) 0.0133(6) Uani 1 1 d . . .
C52 C 0.4276(2) 0.3801(2) 0.18025(16) 0.0156(6) Uani 1 1 d . . .
H52 H 0.4046 0.3731 0.2205 0.019 Uiso 1 1 calc R . .
C53 C 0.4463(2) 0.3035(2) 0.14489(17) 0.0170(7) Uani 1 1 d . . .
H53 H 0.4347 0.2441 0.1605 0.020 Uiso 1 1 calc R . .
C54 C 0.4818(3) 0.3131(2) 0.08675(18) 0.0198(7) Uani 1 1 d . . .
H54 H 0.4933 0.2605 0.0621 0.024 Uiso 1 1 calc R . .
C55 C 0.5006(3) 0.3999(2) 0.06481(17) 0.0201(7) Uani 1 1 d . . .
H55 H 0.5270 0.4066 0.0260 0.024 Uiso 1 1 calc R . .
C56 C 0.4809(2) 0.4768(2) 0.09948(16) 0.0160(7) Uani 1 1 d . . .
H56 H 0.4936 0.5360 0.0841 0.019 Uiso 1 1 calc R . .
Cl1 Cl 0.17184(6) 0.41841(6) 0.35600(4) 0.02160(17) Uani 1 1 d . . .
O1 O 0.2456(2) 0.4213(2) 0.42185(14) 0.0414(8) Uani 1 1 d . . .
O2 O 0.0899(2) 0.47832(18) 0.35622(14) 0.0298(6) Uani 1 1 d . . .
O3 O 0.1361(2) 0.32524(19) 0.34428(17) 0.0384(7) Uani 1 1 d . . .
O4 O 0.2175(2) 0.44400(19) 0.30243(13) 0.0288(6) Uani 1 1 d . . .
O5 O 0.1212(8) 0.7927(5) 0.4716(4) 0.050(3) Uiso 0.529(17) 1 d PD A 1
C90 C 0.1604(11) 0.7120(9) 0.3792(6) 0.051(4) Uiso 0.529(17) 1 d PD A 1
C91 C 0.1509(10) 0.7212(7) 0.4534(5) 0.031(3) Uiso 0.529(17) 1 d PD A 1
C92 C 0.1500(11) 0.6317(8) 0.4963(7) 0.045(4) Uiso 0.529(17) 1 d PD A 1
O5' O 0.1764(8) 0.7837(5) 0.4882(4) 0.044(3) Uiso 0.471(17) 1 d P A 2
C90' C 0.1896(11) 0.7052(8) 0.3900(6) 0.036(3) Uiso 0.471(17) 1 d P A 2
C91' C 0.1762(10) 0.7076(9) 0.4599(6) 0.034(3) Uiso 0.471(17) 1 d P A 2
C92' C 0.1748(12) 0.6292(10) 0.4983(7) 0.041(4) Uiso 0.471(17) 1 d P A 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'
P P 0.1023 0.0942 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Pt1 N9 167.97(12) . . ?
C21 Pt1 N1 81.61(12) . . ?
N9 Pt1 N1 89.37(11) . . ?
C21 Pt1 P1 96.07(9) . . ?
N9 Pt1 P1 93.35(8) . . ?
N1 Pt1 P1 176.15(8) . . ?
C31 P1 C51 103.68(15) . . ?
C31 P1 C41 106.50(15) . . ?
C51 P1 C41 103.13(15) . . ?
C31 P1 Pt1 115.61(11) . . ?
C51 P1 Pt1 113.70(10) . . ?
C41 P1 Pt1 113.02(11) . . ?
C28 N1 C29 108.4(3) . . ?
C28 N1 C27 109.3(3) . . ?
C29 N1 C27 108.4(3) . . ?
C28 N1 Pt1 109.6(2) . . ?
C29 N1 Pt1 115.1(2) . . ?
C27 N1 Pt1 105.8(2) . . ?
C9 N9 Pt1 140.6(2) . . ?
C11 N10 C14 122.3(3) . . ?
C2 C1 C13 121.1(4) . . ?
C1 C2 C3 120.4(4) . . ?
C4 C3 C2 119.8(4) . . ?
C3 C4 C14 120.1(4) . . ?
C6 C5 C11 120.2(3) . . ?
C5 C6 C7 120.6(3) . . ?
C8 C7 C6 119.3(3) . . ?
C7 C8 C12 121.6(3) . . ?
N9 C9 C12 122.5(3) . . ?
N9 C9 C13 121.5(3) . . ?
C12 C9 C13 116.0(3) . . ?
N10 C11 C12 120.9(3) . . ?
N10 C11 C5 118.6(3) . . ?
C12 C11 C5 120.5(3) . . ?
C11 C12 C8 117.7(3) . . ?
C11 C12 C9 119.6(3) . . ?
C8 C12 C9 122.7(3) . . ?
C14 C13 C1 117.5(3) . . ?
C14 C13 C9 120.2(3) . . ?
C1 C13 C9 122.3(3) . . ?
N10 C14 C13 120.1(3) . . ?
N10 C14 C4 119.0(3) . . ?
C13 C14 C4 121.0(3) . . ?
C26 C21 C22 116.2(3) . . ?
C26 C21 Pt1 129.9(2) . . ?
C22 C21 Pt1 113.6(2) . . ?
C23 C22 C21 122.0(3) . . ?
C23 C22 C27 122.0(3) . . ?
C21 C22 C27 116.0(3) . . ?
C22 C23 C24 120.0(3) . . ?
C25 C24 C23 119.5(3) . . ?
C24 C25 C26 120.4(3) . . ?
C25 C26 C21 121.9(3) . . ?
C22 C27 N1 109.1(3) . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 P1 119.5(3) . . ?
C32 C31 P1 121.4(3) . . ?
C33 C32 C31 120.6(3) . . ?
C32 C33 C34 120.2(4) . . ?
C35 C34 C33 119.9(3) . . ?
C34 C35 C36 120.5(3) . . ?
C31 C36 C35 119.5(3) . . ?
C42 C41 C46 119.1(3) . . ?
C42 C41 P1 117.8(3) . . ?
C46 C41 P1 123.1(3) . . ?
C41 C42 C43 120.1(3) . . ?
C44 C43 C42 120.5(4) . . ?
C45 C44 C43 119.5(3) . . ?
C44 C45 C46 120.8(4) . . ?
C45 C46 C41 119.9(3) . . ?
C56 C51 C52 119.0(3) . . ?
C56 C51 P1 121.7(2) . . ?
C52 C51 P1 119.0(2) . . ?
C53 C52 C51 120.1(3) . . ?
C52 C53 C54 120.3(3) . . ?
C55 C54 C53 119.8(3) . . ?
C56 C55 C54 120.1(3) . . ?
C55 C56 C51 120.6(3) . . ?
O2 Cl1 O4 110.40(17) . . ?
O2 Cl1 O1 110.29(18) . . ?
O4 Cl1 O1 109.68(17) . . ?
O2 Cl1 O3 109.87(17) . . ?
O4 Cl1 O3 108.80(18) . . ?
O1 Cl1 O3 107.75(19) . . ?
O5 C91 C90 119.5(9) . . ?
O5 C91 C92 119.9(8) . . ?
C90 C91 C92 118.4(10) . . ?
O5' C91' C92' 118.8(11) . . ?
O5' C91' C90' 118.2(10) . . ?
C92' C91' C90' 122.6(12) . . ?
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 C21 2.015(3) . ?
Pt1 N9 2.096(3) . ?
Pt1 N1 2.137(3) . ?
Pt1 P1 2.2315(8) . ?
P1 C31 1.820(3) . ?
P1 C51 1.826(3) . ?
P1 C41 1.828(3) . ?
N1 C28 1.483(4) . ?
N1 C29 1.483(4) . ?
N1 C27 1.498(4) . ?
N9 C9 1.305(4) . ?
N10 C11 1.366(4) . ?
N10 C14 1.369(4) . ?
C1 C2 1.372(5) . ?
C1 C13 1.418(5) . ?
C2 C3 1.401(6) . ?
C3 C4 1.374(6) . ?
C4 C14 1.405(5) . ?
C5 C6 1.369(5) . ?
C5 C11 1.408(5) . ?
C6 C7 1.401(5) . ?
C7 C8 1.379(5) . ?
C8 C12 1.417(5) . ?
C9 C12 1.461(4) . ?
C9 C13 1.468(5) . ?
C11 C12 1.400(5) . ?
C13 C14 1.400(5) . ?
C21 C26 1.404(5) . ?
C21 C22 1.414(5) . ?
C22 C23 1.387(5) . ?
C22 C27 1.497(5) . ?
C23 C24 1.388(5) . ?
C24 C25 1.385(5) . ?
C25 C26 1.386(5) . ?
C31 C36 1.394(5) . ?
C31 C32 1.396(5) . ?
C32 C33 1.379(5) . ?
C33 C34 1.383(6) . ?
C34 C35 1.378(6) . ?
C35 C36 1.398(5) . ?
C41 C42 1.391(5) . ?
C41 C46 1.396(5) . ?
C42 C43 1.394(5) . ?
C43 C44 1.379(6) . ?
C44 C45 1.377(6) . ?
C45 C46 1.390(5) . ?
C51 C56 1.392(4) . ?
C51 C52 1.403(5) . ?
C52 C53 1.386(5) . ?
C53 C54 1.389(5) . ?
C54 C55 1.388(5) . ?
C55 C56 1.386(5) . ?
Cl1 O2 1.431(3) . ?
Cl1 O4 1.434(3) . ?
Cl1 O1 1.441(3) . ?
Cl1 O3 1.445(3) . ?
O5 C91 1.213(12) . ?
C90 C91 1.536(13) . ?
C91 C92 1.568(14) . ?
O5' C91' 1.249(14) . ?
C90' C91' 1.465(15) . ?
C91' C92' 1.383(18) . ?
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
N9 H09 O4 0.88(4) 2.29(4) 3.013(4) 139(3) .
N10 H010 O1 0.77(4) 2.31(4) 3.070(4) 171(4) 4_565
C27 H27B O3 0.99 2.51 3.456(4) 159.4 2
