#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:48:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179348 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/45/4324589.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_4324589
loop_
_publ_author_name
'LeAnn Ladner'
'Tu Ngo'
'Carlos Crawford'
'Zerihun Assefa'
'Richard E. Sykora'
_publ_contact_author_address
;University of South Alabama
Department of Chemistry
Chemistry Building, Room 223
Mobile  AL  36688-0002
;
_publ_contact_author_email       rsykora@jaguar1.usouthal.edu
_publ_contact_author_fax         1(251)4607359
_publ_contact_author_name        'Richard E. Sykora'
_publ_contact_author_phone       1(251)4607422
_publ_section_title
;
 Solid-State Photoluminescence Sensitization of Tb3+ by Novel Au2Pt2 and
 Au2Pt4 Cyanide Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2199
_journal_page_last               2206
_journal_paper_doi               10.1021/ic101836a
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
;
C16 H16 Au N8 O4 Pt Tb, 1.5(C10 H8 N2), 2(H2 O)
;
_chemical_formula_sum            'C31 H32 Au N11 O6 Pt Tb'
_chemical_formula_weight         1205.65
_chemical_name_systematic
; 
 ? 
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.410(2)
_cell_angle_beta                 92.067(2)
_cell_angle_gamma                91.196(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0646(2)
_cell_length_b                   10.7649(2)
_cell_length_c                   17.6655(3)
_cell_measurement_reflns_used    20508
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.3266
_cell_measurement_theta_min      3.1069
_cell_volume                     1874.14(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.0514
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω 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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30531
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    9.550
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.48394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlis
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_description       prism
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0284P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                6001
_reflns_number_total             7106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101836a_si_002_1.cif
_cod_data_source_block           2
_cod_database_code               4324589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tb1 Tb 0.783070(19) 0.652590(18) 0.184941(11) 0.02441(6) Uani 1 1 d .
Pt1 Pt 0.585799(17) 0.196633(15) 0.246980(9) 0.02749(6) Uani 1 1 d .
Au1 Au 0.60942(2) 1.068413(16) 0.068666(10) 0.03669(6) Uani 1 1 d .
C1 C 0.6784(5) 0.9146(4) 0.1004(2) 0.0338(10) Uani 1 1 d .
C2 C 0.5469(5) 1.2266(4) 0.0384(3) 0.0406(12) Uani 1 1 d .
C3 C 0.6502(4) 0.3576(4) 0.2210(2) 0.0277(10) Uani 1 1 d .
C4 C 0.7741(5) 0.1537(4) 0.2661(3) 0.0377(11) Uani 1 1 d .
C5 C 0.5286(5) 0.0354(5) 0.2768(3) 0.0384(11) Uani 1 1 d .
C6 C 0.3975(5) 0.2417(4) 0.2309(3) 0.0358(11) Uani 1 1 d .
C7 C 0.9031(6) 0.3739(5) 0.0844(3) 0.0488(13) Uani 1 1 d .
H7 H 0.8132 0.3516 0.0838 0.059 Uiso 1 1 calc R
C8 C 0.9915(7) 0.2792(6) 0.0596(3) 0.0644(17) Uani 1 1 d .
H8 H 0.9623 0.1954 0.0427 0.077 Uiso 1 1 calc R
C9 C 1.1246(7) 0.3132(7) 0.0607(3) 0.0701(19) Uani 1 1 d .
H9 H 1.1873 0.2523 0.0449 0.084 Uiso 1 1 calc R
C10 C 1.1629(6) 0.4369(6) 0.0851(3) 0.0578(16) Uani 1 1 d .
H10 H 1.2525 0.4607 0.0869 0.069 Uiso 1 1 calc R
C11 C 1.0687(5) 0.5273(5) 0.1072(2) 0.0394(12) Uani 1 1 d .
C12 C 1.1036(5) 0.6647(5) 0.1292(3) 0.0406(12) Uani 1 1 d .
C13 C 1.2329(6) 0.7110(7) 0.1242(3) 0.0686(18) Uani 1 1 d .
H13 H 1.3013 0.6558 0.1094 0.082 Uiso 1 1 calc R
C14 C 1.2573(7) 0.8399(8) 0.1414(4) 0.087(2) Uani 1 1 d .
H14 H 1.3426 0.8723 0.1377 0.104 Uiso 1 1 calc R
C15 C 1.1576(7) 0.9194(7) 0.1638(4) 0.0746(19) Uani 1 1 d .
H15 H 1.1727 1.0068 0.1758 0.090 Uiso 1 1 calc R
C16 C 1.0321(6) 0.8665(5) 0.1680(3) 0.0570(15) Uani 1 1 d .
H16 H 0.9632 0.9208 0.1835 0.068 Uiso 1 1 calc R
C17 C 1.1872(5) 0.7997(5) 0.3683(3) 0.0502(14) Uani 1 1 d .
H17 H 1.2051 0.7732 0.3164 0.060 Uiso 1 1 calc R
C18 C 1.2905(5) 0.8535(5) 0.4195(4) 0.0597(16) Uani 1 1 d .
H18 H 1.3754 0.8630 0.4018 0.072 Uiso 1 1 calc R
C19 C 1.2658(5) 0.8923(5) 0.4959(3) 0.0527(14) Uani 1 1 d .
H19 H 1.3335 0.9265 0.5316 0.063 Uiso 1 1 calc R
C20 C 1.1386(5) 0.8793(4) 0.5183(3) 0.0423(12) Uani 1 1 d .
H20 H 1.1194 0.9064 0.5700 0.051 Uiso 1 1 calc R
C21 C 1.0387(4) 0.8270(4) 0.4662(2) 0.0341(11) Uani 1 1 d .
C22 C 0.8990(4) 0.8123(4) 0.4879(2) 0.0326(10) Uani 1 1 d .
C23 C 0.8682(5) 0.8132(5) 0.5645(3) 0.0506(14) Uani 1 1 d .
H23 H 0.9351 0.8200 0.6029 0.061 Uiso 1 1 calc R
C24 C 0.7368(6) 0.8038(5) 0.5818(3) 0.0601(16) Uani 1 1 d .
H24 H 0.7139 0.8046 0.6324 0.072 Uiso 1 1 calc R
C25 C 0.6399(6) 0.7932(5) 0.5246(4) 0.0580(16) Uani 1 1 d .
H25 H 0.5506 0.7865 0.5356 0.070 Uiso 1 1 calc R
C26 C 0.6771(5) 0.7926(5) 0.4508(3) 0.0473(13) Uani 1 1 d .
H26 H 0.6110 0.7852 0.4119 0.057 Uiso 1 1 calc R
C27 C 0.4289(4) 0.5146(4) 0.5060(3) 0.0365(11) Uani 1 1 d .
C28 C 0.3775(5) 0.5347(5) 0.5779(3) 0.0515(14) Uani 1 1 d .
H28 H 0.4324 0.5320 0.6210 0.062 Uiso 1 1 calc R
C29 C 0.2441(5) 0.5592(5) 0.5868(3) 0.0537(14) Uani 1 1 d .
H29 H 0.2085 0.5740 0.6355 0.064 Uiso 1 1 calc R
C30 C 0.1663(5) 0.5612(5) 0.5229(3) 0.0502(13) Uani 1 1 d .
H30 H 0.0758 0.5757 0.5266 0.060 Uiso 1 1 calc R
C31 C 0.2243(5) 0.5413(5) 0.4524(3) 0.0521(14) Uani 1 1 d .
H31 H 0.1704 0.5432 0.4088 0.063 Uiso 1 1 calc R
N1 N 0.7168(4) 0.8294(4) 0.1224(2) 0.0388(9) Uani 1 1 d .
N2 N 0.5152(5) 1.3188(4) 0.0236(3) 0.0571(13) Uani 1 1 d .
N3 N 0.6923(4) 0.4501(3) 0.2076(2) 0.0325(9) Uani 1 1 d .
N4 N 0.8812(4) 0.1283(4) 0.2785(3) 0.0566(12) Uani 1 1 d .
N5 N 0.5035(5) -0.0585(4) 0.2934(3) 0.0600(13) Uani 1 1 d .
N6 N 0.2905(4) 0.2715(4) 0.2239(3) 0.0546(12) Uani 1 1 d .
N7 N 0.9394(4) 0.4949(4) 0.1091(2) 0.0347(9) Uani 1 1 d .
N8 N 1.0046(4) 0.7427(4) 0.1512(2) 0.0412(10) Uani 1 1 d .
N9 N 1.0622(4) 0.7840(4) 0.3906(2) 0.0378(9) Uani 1 1 d .
N10 N 0.8032(4) 0.8023(3) 0.4319(2) 0.0332(9) Uani 1 1 d .
N11 N 0.3528(4) 0.5194(4) 0.4426(2) 0.0428(10) Uani 1 1 d .
O1 O 0.9283(3) 0.6030(3) 0.27991(17) 0.0373(8) Uani 1 1 d .
H1A H 0.9381 0.5252 0.2811 0.056 Uiso 1 1 d .
H1B H 0.9604 0.6654 0.3133 0.056 Uiso 1 1 d .
O2 O 0.8152(3) 0.8351(3) 0.28363(17) 0.0391(8) Uani 1 1 d .
H2A H 0.8189 0.8149 0.3278 0.059 Uiso 1 1 d .
H2B H 0.8053 0.9075 0.2721 0.059 Uiso 1 1 d .
O3 O 0.5727(3) 0.6918(3) 0.2389(2) 0.0514(10) Uani 1 1 d .
H3A H 0.5299 0.6389 0.2593 0.077 Uiso 1 1 d .
H3B H 0.5550 0.7525 0.2754 0.077 Uiso 1 1 d .
O4 O 0.6484(3) 0.5641(3) 0.07260(18) 0.0409(8) Uani 1 1 d .
H4A H 0.6208 0.4887 0.0540 0.061 Uiso 1 1 d .
H4B H 0.5997 0.6162 0.0549 0.061 Uiso 1 1 d .
O5 O 0.3725(4) 0.5526(3) 0.2829(2) 0.0560(10) Uani 1 1 d .
H5A H 0.3607 0.4789 0.2551 0.084 Uiso 1 1 d .
H5B H 0.3742 0.5436 0.3297 0.084 Uiso 1 1 d .
O6 O 0.0368(3) 0.3748(3) 0.2782(2) 0.0552(10) Uani 1 1 d .
H6A H -0.0158 0.3114 0.2766 0.083 Uiso 1 1 d .
H6B H 0.1069 0.3443 0.2573 0.083 Uiso 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'
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'
Tb Tb -0.1723 4.1537 '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'
Au Au -2.0133 8.8022 '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
O1 Tb1 O2 71.89(10) . .
O1 Tb1 O3 108.17(12) . .
O2 Tb1 O3 74.47(11) . .
O1 Tb1 O4 143.89(10) . .
O2 Tb1 O4 142.99(10) . .
O3 Tb1 O4 81.98(12) . .
O1 Tb1 N3 76.33(11) . .
O2 Tb1 N3 123.20(11) . .
O3 Tb1 N3 72.49(11) . .
O4 Tb1 N3 74.02(11) . .
O1 Tb1 N1 142.15(12) . .
O2 Tb1 N1 75.74(11) . .
O3 Tb1 N1 80.91(12) . .
O4 Tb1 N1 72.62(11) . .
N3 Tb1 N1 139.63(12) . .
O1 Tb1 N8 77.87(12) . .
O2 Tb1 N8 77.98(12) . .
O3 Tb1 N8 147.95(12) . .
O4 Tb1 N8 112.16(12) . .
N3 Tb1 N8 138.02(12) . .
N1 Tb1 N8 76.68(13) . .
O1 Tb1 N7 76.15(11) . .
O2 Tb1 N7 134.04(12) . .
O3 Tb1 N7 148.33(12) . .
O4 Tb1 N7 78.12(11) . .
N3 Tb1 N7 78.45(12) . .
N1 Tb1 N7 115.54(12) . .
N8 Tb1 N7 63.49(13) . .
C3 Pt1 C6 91.15(17) . .
C3 Pt1 C5 177.18(18) . .
C6 Pt1 C5 91.17(18) . .
C3 Pt1 C4 88.91(17) . .
C6 Pt1 C4 178.45(19) . .
C5 Pt1 C4 88.74(18) . .
C3 Pt1 Au1 87.76(12) . 1_545
C6 Pt1 Au1 92.41(13) . 1_545
C5 Pt1 Au1 93.75(14) . 1_545
C4 Pt1 Au1 89.14(14) . 1_545
C1 Au1 C2 177.72(19) . .
C1 Au1 Pt1 89.19(12) . 1_565
C2 Au1 Pt1 90.05(13) . 1_565
C1 Au1 Au1 99.03(13) . 2_675
C2 Au1 Au1 83.05(13) . 2_675
Pt1 Au1 Au1 133.445(10) 1_565 2_675
N1 C1 Au1 176.4(4) . .
N2 C2 Au1 177.1(4) . .
N3 C3 Pt1 177.2(4) . .
N4 C4 Pt1 178.6(4) . .
N5 C5 Pt1 175.9(4) . .
N6 C6 Pt1 177.3(5) . .
N7 C7 C8 123.6(6) . .
N7 C7 H7 118.2 . .
C8 C7 H7 118.2 . .
C9 C8 C7 117.7(6) . .
C9 C8 H8 121.1 . .
C7 C8 H8 121.1 . .
C10 C9 C8 119.2(6) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 120.0(6) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
N7 C11 C10 121.4(5) . .
N7 C11 C12 116.3(4) . .
C10 C11 C12 122.4(5) . .
N8 C12 C13 121.3(5) . .
N8 C12 C11 116.9(4) . .
C13 C12 C11 121.7(5) . .
C14 C13 C12 118.9(6) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C15 C14 C13 120.2(6) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 117.7(6) . .
C14 C15 H15 121.1 . .
C16 C15 H15 121.1 . .
N8 C16 C15 123.8(6) . .
N8 C16 H16 118.1 . .
C15 C16 H16 118.1 . .
N9 C17 C18 122.9(5) . .
N9 C17 H17 118.5 . .
C18 C17 H17 118.5 . .
C19 C18 C17 119.2(5) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 118.0(5) . .
C18 C19 H19 121.0 . .
C20 C19 H19 121.0 . .
C19 C20 C21 121.4(5) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
N9 C21 C20 121.5(4) . .
N9 C21 C22 115.4(4) . .
C20 C21 C22 123.1(4) . .
N10 C22 C23 121.3(4) . .
N10 C22 C21 117.7(4) . .
C23 C22 C21 120.9(4) . .
C24 C23 C22 118.5(5) . .
C24 C23 H23 120.8 . .
C22 C23 H23 120.8 . .
C25 C24 C23 120.0(5) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 118.5(5) . .
C24 C25 H25 120.8 . .
C26 C25 H25 120.8 . .
N10 C26 C25 123.3(5) . .
N10 C26 H26 118.3 . .
C25 C26 H26 118.3 . .
N11 C27 C28 121.5(4) . .
N11 C27 C27 116.7(5) . 2_666
C28 C27 C27 121.8(6) . 2_666
C27 C28 C29 120.2(5) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C30 C29 C28 118.4(5) . .
C30 C29 H29 120.8 . .
C28 C29 H29 120.8 . .
C29 C30 C31 118.4(5) . .
C29 C30 H30 120.8 . .
C31 C30 H30 120.8 . .
N11 C31 C30 124.1(5) . .
N11 C31 H31 117.9 . .
C30 C31 H31 117.9 . .
C1 N1 Tb1 172.6(4) . .
C3 N3 Tb1 177.5(3) . .
C7 N7 C11 117.9(4) . .
C7 N7 Tb1 121.4(3) . .
C11 N7 Tb1 119.4(3) . .
C16 N8 C12 118.1(5) . .
C16 N8 Tb1 121.1(3) . .
C12 N8 Tb1 119.7(3) . .
C17 N9 C21 117.0(4) . .
C26 N10 C22 118.5(4) . .
C31 N11 C27 117.2(4) . .
Tb1 O1 H1A 117.8 . .
Tb1 O1 H1B 116.2 . .
H1A O1 H1B 125.7 . .
Tb1 O2 H2A 110.6 . .
Tb1 O2 H2B 118.6 . .
H2A O2 H2B 129.3 . .
Tb1 O3 H3A 123.6 . .
Tb1 O3 H3B 125.8 . .
H3A O3 H3B 91.6 . .
Tb1 O4 H4A 132.0 . .
Tb1 O4 H4B 115.4 . .
H4A O4 H4B 109.8 . .
H5A O5 H5B 106.6 . .
H6A O6 H6B 105.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.334(3) .
Tb1 O2 2.362(3) .
Tb1 O3 2.365(3) .
Tb1 O4 2.385(3) .
Tb1 N3 2.457(3) .
Tb1 N1 2.474(4) .
Tb1 N8 2.549(4) .
Tb1 N7 2.552(4) .
Pt1 C3 1.981(4) .
Pt1 C6 1.991(5) .
Pt1 C5 1.991(5) .
Pt1 C4 1.993(5) .
Pt1 Au1 3.1987(3) 1_545
Au1 C1 1.981(4) .
Au1 C2 1.990(5) .
Au1 Pt1 3.1987(3) 1_565
Au1 Au1 3.3123(4) 2_675
C1 N1 1.134(5) .
C2 N2 1.124(5) .
C3 N3 1.144(5) .
C4 N4 1.141(6) .
C5 N5 1.133(6) .
C6 N6 1.139(6) .
C7 N7 1.329(6) .
C7 C8 1.383(7) .
C7 H7 0.9300 .
C8 C9 1.380(9) .
C8 H8 0.9300 .
C9 C10 1.359(8) .
C9 H9 0.9300 .
C10 C11 1.383(7) .
C10 H10 0.9300 .
C11 N7 1.344(6) .
C11 C12 1.484(7) .
C12 N8 1.336(6) .
C12 C13 1.395(7) .
C13 C14 1.375(9) .
C13 H13 0.9300 .
C14 C15 1.351(9) .
C14 H14 0.9300 .
C15 C16 1.386(8) .
C15 H15 0.9300 .
C16 N8 1.328(6) .
C16 H16 0.9300 .
C17 N9 1.349(6) .
C17 C18 1.391(8) .
C17 H17 0.9300 .
C18 C19 1.366(8) .
C18 H18 0.9300 .
C19 C20 1.366(7) .
C19 H19 0.9300 .
C20 C21 1.371(6) .
C20 H20 0.9300 .
C21 N9 1.356(5) .
C21 C22 1.483(6) .
C22 N10 1.343(5) .
C22 C23 1.398(6) .
C23 C24 1.374(7) .
C23 H23 0.9300 .
C24 C25 1.364(8) .
C24 H24 0.9300 .
C25 C26 1.369(7) .
C25 H25 0.9300 .
C26 N10 1.331(6) .
C26 H26 0.9300 .
C27 N11 1.344(6) .
C27 C28 1.368(6) .
C27 C27 1.486(9) 2_666
C28 C29 1.382(7) .
C28 H28 0.9300 .
C29 C30 1.355(7) .
C29 H29 0.9300 .
C30 C31 1.373(7) .
C30 H30 0.9300 .
C31 N11 1.330(6) .
C31 H31 0.9300 .
O1 H1A 0.8500 .
O1 H1B 0.8500 .
O2 H2A 0.8500 .
O2 H2B 0.8499 .
O3 H3A 0.8500 .
O3 H3B 0.8501 .
O4 H4A 0.8501 .
O4 H4B 0.8500 .
O5 H5A 0.8500 .
O5 H5B 0.8498 .
O6 H6A 0.8499 .
O6 H6B 0.8499 .
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
O1 H1A O6 0.85 1.91 2.704(4) 155.0 1_655
O1 H1B N9 0.85 1.92 2.762(5) 168.4 .
O2 H2A N10 0.85 1.88 2.718(5) 167.1 .
O2 H2B N4 0.85 2.46 3.232(5) 151.0 1_565
O3 H3A O5 0.85 1.92 2.713(5) 154.7 .
O3 H3B N5 0.85 2.08 2.782(5) 140.1 1_565
O4 H4A N2 0.85 2.06 2.896(5) 166.5 1_545
O4 H4B N2 0.85 2.01 2.815(5) 156.8 2_675
O5 H5A N6 0.85 2.28 3.084(6) 157.4 .
O5 H5B N11 0.85 2.08 2.926(5) 172.8 .
O6 H6A N4 0.85 2.21 3.054(6) 169.2 1_455
O6 H6B N6 0.85 2.08 2.924(5) 171.0 .
