#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501498.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_4501498
loop_
_publ_author_name
'Feng, Rui'
'Jiang, Fei-Long'
'Wu, Ming-Yan'
'Chen, Lian'
'Yan, Chun-Feng'
'Hong, Mao-Chun'
_publ_section_title
;
 Structures and Photoluminescent Properties of the Lanthanide Coordination
 Complexes with Hydroxyquinoline Carboxylate Ligands
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2306
_journal_paper_doi               10.1021/cg100026d
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C66 H54 Dy2 N8 O22, 2(O)'
_chemical_formula_sum            'C66 H54 Dy2 N8 O24'
_chemical_formula_weight         1668.17
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.516(5)
_cell_angle_beta                 94.937(4)
_cell_angle_gamma                96.119(5)
_cell_formula_units_Z            1
_cell_length_a                   9.9629(10)
_cell_length_b                   11.4065(14)
_cell_length_c                   14.9499(17)
_cell_measurement_reflns_used    3703
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.1114
_cell_volume                     1607.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10158
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         6878
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_correction_T_min  0.7619
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.903
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         5394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0480P)²+12.1995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                4729
_reflns_number_total             5394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100026d_si_001.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P_1
_cod_original_sg_symbol_H-M      p_-1
_cod_database_code               4501498
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
Dy1 Dy 0.38150(4) 0.48346(3) 0.10255(2) 0.02131(14) Uani 1 1 d .
O3 O 0.8509(7) 0.3821(6) 0.4804(4) 0.0511(19) Uani 1 1 d .
O7 O 0.4318(5) 0.2931(5) 0.0127(4) 0.0243(12) Uani 1 1 d .
O6 O -0.0694(6) 0.5813(6) -0.2854(4) 0.0366(15) Uani 1 1 d .
H6 H -0.1433 0.5441 -0.3129 0.044 Uiso 1 1 calc R
O9 O 0.7358(6) -0.1053(5) -0.1503(4) 0.0386(15) Uani 1 1 d .
O5 O 0.3897(5) 0.4709(5) -0.0875(4) 0.0303(13) Uani 1 1 d .
O2 O 0.5143(6) 0.3980(5) 0.2195(4) 0.0322(14) Uani 1 1 d .
O8 O 0.5841(5) 0.3153(5) -0.0859(4) 0.0294(13) Uani 1 1 d .
O1 O 0.4558(7) 0.5825(6) 0.2651(4) 0.0421(16) Uani 1 1 d .
O11 O 0.2223(6) 0.3363(5) 0.1399(4) 0.0364(15) Uani 1 1 d .
O4 O 0.2022(6) 0.4418(7) -0.0269(4) 0.0462(17) Uani 1 1 d .
O10 O 0.2044(6) 0.5884(6) 0.1645(5) 0.0406(16) Uani 1 1 d .
N2 N 0.0183(7) 0.4066(7) -0.3538(5) 0.0308(16) Uani 1 1 d .
N1 N 0.7608(8) 0.5588(7) 0.5438(5) 0.0390(19) Uani 1 1 d .
H1 H 0.8146 0.5725 0.5949 0.047 Uiso 1 1 calc R
N3 N 0.5079(7) -0.1373(6) -0.1500(5) 0.0317(17) Uani 1 1 d .
H3 H 0.5096 -0.2155 -0.1714 0.038 Uiso 1 1 calc R
C13 C 0.0927(8) 0.5141(8) -0.1922(6) 0.0337(7) Uani 1 1 d .
H13 H 0.0865 0.5779 -0.1384 0.040 Uiso 1 1 calc R
C1 C 0.5150(10) 0.4983(9) 0.2820(6) 0.0384(7) Uani 1 1 d .
C21 C 0.5050(9) 0.2516(8) -0.0506(6) 0.0322(6) Uani 1 1 d .
C11 C 0.2622(9) 0.4484(8) -0.0945(6) 0.0337(7) Uani 1 1 d .
C14 C 0.0100(9) 0.5051(8) -0.2785(6) 0.0337(7) Uani 1 1 d .
C12 C 0.1791(9) 0.4318(8) -0.1878(6) 0.0337(7) Uani 1 1 d .
C22 C 0.4997(9) 0.1134(8) -0.0865(6) 0.0322(6) Uani 1 1 d .
C26 C 0.3741(9) 0.0301(8) -0.0988(6) 0.0322(6) Uani 1 1 d .
C16 C 0.1873(9) 0.3280(8) -0.2685(6) 0.0337(7) Uani 1 1 d .
C2 C 0.5928(9) 0.5198(9) 0.3784(6) 0.0384(7) Uani 1 1 d .
C20 C 0.0978(9) 0.2158(8) -0.4292(6) 0.0337(7) Uani 1 1 d .
H20 H 0.0417 0.2094 -0.4839 0.040 Uiso 1 1 calc R
C15 C 0.1004(9) 0.3169(8) -0.3510(6) 0.0337(7) Uani 1 1 d .
C24 C 0.6269(9) -0.0635(8) -0.1368(6) 0.0322(6) Uani 1 1 d .
C3 C 0.6807(9) 0.4394(9) 0.3865(6) 0.0384(7) Uani 1 1 d .
H3A H 0.6836 0.3711 0.3352 0.046 Uiso 1 1 calc R
C6 C 0.5833(10) 0.6242(9) 0.4570(6) 0.0384(7) Uani 1 1 d .
C5 C 0.6719(10) 0.6419(9) 0.5404(6) 0.0384(7) Uani 1 1 d .
C4 C 0.7700(10) 0.4558(9) 0.4718(6) 0.0384(7) Uani 1 1 d .
C19 C 0.1770(8) 0.1251(8) -0.4271(6) 0.0337(7) Uani 1 1 d .
H19 H 0.1733 0.0567 -0.4795 0.040 Uiso 1 1 calc R
C25 C 0.3823(9) -0.0990(8) -0.1321(6) 0.0322(6) Uani 1 1 d .
C23 C 0.6168(9) 0.0690(8) -0.1054(6) 0.0322(6) Uani 1 1 d .
H23 H 0.6951 0.1247 -0.0982 0.039 Uiso 1 1 calc R
C8 C 0.4925(10) 0.8112(9) 0.5393(6) 0.0384(7) Uani 1 1 d .
H8 H 0.4314 0.8674 0.5393 0.046 Uiso 1 1 calc R
C10 C 0.6739(10) 0.7455(8) 0.6208(6) 0.0384(7) Uani 1 1 d .
H10 H 0.7353 0.7573 0.6740 0.046 Uiso 1 1 calc R
C18 C 0.2637(8) 0.1367(8) -0.3448(6) 0.0337(7) Uani 1 1 d .
H18 H 0.3176 0.0754 -0.3430 0.040 Uiso 1 1 calc R
C27 C 0.2453(8) 0.0648(8) -0.0809(6) 0.0322(6) Uani 1 1 d .
H27 H 0.2355 0.1480 -0.0599 0.039 Uiso 1 1 calc R
C17 C 0.2699(9) 0.2357(8) -0.2682(6) 0.0337(7) Uani 1 1 d .
H17 H 0.3293 0.2427 -0.2149 0.040 Uiso 1 1 calc R
C9 C 0.5851(9) 0.8267(9) 0.6184(6) 0.0384(7) Uani 1 1 d .
H9 H 0.5858 0.8944 0.6709 0.046 Uiso 1 1 calc R
C7 C 0.4920(10) 0.7103(8) 0.4595(6) 0.0384(7) Uani 1 1 d .
H7 H 0.4296 0.7001 0.4070 0.046 Uiso 1 1 calc R
C30 C 0.2686(8) -0.1866(8) -0.1462(6) 0.0322(6) Uani 1 1 d .
H30 H 0.2758 -0.2703 -0.1687 0.039 Uiso 1 1 calc R
C29 C 0.1446(9) -0.1486(8) -0.1264(6) 0.0322(6) Uani 1 1 d .
H29 H 0.0681 -0.2065 -0.1345 0.039 Uiso 1 1 calc R
C28 C 0.1346(9) -0.0226(8) -0.0943(6) 0.0322(6) Uani 1 1 d .
H28 H 0.0505 0.0023 -0.0816 0.039 Uiso 1 1 calc R
N4 N 0.1343(13) 0.7759(11) 0.2067(12) 0.106(3) Uani 1 1 d .
C31 C 0.1464(15) 0.6728(14) 0.1647(14) 0.106(3) Uani 1 1 d .
H31 H 0.0854 0.6499 0.1100 0.128 Uiso 1 1 calc R
C33 C 0.2314(15) 0.8072(13) 0.2989(13) 0.106(3) Uani 1 1 d .
H33A H 0.2549 0.7322 0.3093 0.160 Uiso 1 1 calc R
H33B H 0.1874 0.8510 0.3504 0.160 Uiso 1 1 calc R
H33C H 0.3124 0.8577 0.2943 0.160 Uiso 1 1 calc R
C32 C 0.0683(14) 0.8698(13) 0.2117(13) 0.106(3) Uani 1 1 d .
H32A H 0.1319 0.9432 0.2227 0.160 Uiso 1 1 calc R
H32B H 0.0134 0.8794 0.2623 0.160 Uiso 1 1 calc R
H32C H 0.0110 0.8558 0.1536 0.160 Uiso 1 1 calc R
H11A H 0.2538 0.2855 0.1327 0.128 Uiso 1 1 d R
H11B H 0.1919 0.3483 0.1757 0.128 Uiso 1 1 d R
O12 O 0.887(3) 0.159(2) 0.3633(18) 0.295(12) 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'
Dy Dy -0.1892 4.4098 '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'
H H 0.0000 0.0000 '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
O5 Dy1 O7 77.81(19) 2_665 .
O5 Dy1 O10 138.3(2) 2_665 .
O7 Dy1 O10 143.6(2) . .
O5 Dy1 O8 72.13(19) 2_665 2_665
O7 Dy1 O8 132.59(18) . 2_665
O10 Dy1 O8 72.04(19) . 2_665
O5 Dy1 O1 83.1(2) 2_665 .
O7 Dy1 O1 126.63(19) . .
O10 Dy1 O1 73.4(2) . .
O8 Dy1 O1 85.3(2) 2_665 .
O5 Dy1 O11 142.76(19) 2_665 .
O7 Dy1 O11 76.41(19) . .
O10 Dy1 O11 72.9(2) . .
O8 Dy1 O11 144.26(19) 2_665 .
O1 Dy1 O11 91.1(2) . .
O5 Dy1 O4 123.0(2) 2_665 .
O7 Dy1 O4 81.4(2) . .
O10 Dy1 O4 74.1(2) . .
O8 Dy1 O4 85.2(2) 2_665 .
O1 Dy1 O4 147.4(2) . .
O11 Dy1 O4 78.8(2) . .
O5 Dy1 O2 74.08(19) 2_665 .
O7 Dy1 O2 74.79(18) . .
O10 Dy1 O2 113.6(2) . .
O8 Dy1 O2 127.87(19) 2_665 .
O1 Dy1 O2 52.04(19) . .
O11 Dy1 O2 73.5(2) . .
O4 Dy1 O2 146.9(2) . .
O5 Dy1 O5 74.48(18) 2_665 .
O7 Dy1 O5 67.48(17) . .
O10 Dy1 O5 111.49(19) . .
O8 Dy1 O5 69.63(18) 2_665 .
O1 Dy1 O5 150.4(2) . .
O11 Dy1 O5 118.39(19) . .
O4 Dy1 O5 48.51(17) . .
O2 Dy1 O5 134.84(17) . .
O5 Dy1 C1 76.8(2) 2_665 .
O7 Dy1 C1 100.8(2) . .
O10 Dy1 C1 93.9(3) . .
O8 Dy1 C1 106.8(2) 2_665 .
O1 Dy1 C1 25.9(2) . .
O11 Dy1 C1 82.2(2) . .
O4 Dy1 C1 159.8(2) . .
O2 Dy1 C1 26.2(2) . .
O5 Dy1 C1 150.7(2) . .
O5 Dy1 C11 99.3(2) 2_665 .
O7 Dy1 C11 73.3(2) . .
O10 Dy1 C11 92.3(2) . .
O8 Dy1 C11 76.3(2) 2_665 .
O1 Dy1 C11 159.6(2) . .
O11 Dy1 C11 98.5(2) . .
O4 Dy1 C11 23.7(2) . .
O2 Dy1 C11 148.1(2) . .
O5 Dy1 C11 24.86(19) . .
C1 Dy1 C11 173.7(3) . .
C21 O7 Dy1 138.9(5) . .
C14 O6 H6 109.5 . .
C11 O5 Dy1 169.3(6) . 2_665
C11 O5 Dy1 85.0(5) . .
Dy1 O5 Dy1 105.51(18) 2_665 .
C1 O2 Dy1 89.1(5) . .
C21 O8 Dy1 139.6(5) . 2_665
C1 O1 Dy1 98.0(5) . .
Dy1 O11 H11A 103.7 . .
Dy1 O11 H11B 124.0 . .
H11A O11 H11B 115.2 . .
C11 O4 Dy1 104.4(5) . .
C31 O10 Dy1 143.7(8) . .
C14 N2 C15 123.5(7) . .
C4 N1 C5 124.7(7) . .
C4 N1 H1 117.6 . .
C5 N1 H1 117.6 . .
C24 N3 C25 126.0(7) . .
C24 N3 H3 117.0 . .
C25 N3 H3 117.0 . .
C12 C13 C14 121.3(8) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
O1 C1 O2 120.8(8) . .
O1 C1 C2 119.5(8) . .
O2 C1 C2 119.6(8) . .
O1 C1 Dy1 56.1(4) . .
O2 C1 Dy1 64.7(4) . .
C2 C1 Dy1 174.0(7) . .
O7 C21 O8 125.9(8) . .
O7 C21 C22 117.2(7) . .
O8 C21 C22 116.8(8) . .
O4 C11 O5 122.0(8) . .
O4 C11 C12 118.6(7) . .
O5 C11 C12 119.3(8) . .
O4 C11 Dy1 51.9(4) . .
O5 C11 Dy1 70.1(5) . .
C12 C11 Dy1 170.3(6) . .
O6 C14 N2 120.1(7) . .
O6 C14 C13 122.9(8) . .
N2 C14 C13 116.9(8) . .
C13 C12 C16 121.1(8) . .
C13 C12 C11 117.8(8) . .
C16 C12 C11 121.0(8) . .
C23 C22 C26 120.5(8) . .
C23 C22 C21 117.4(8) . .
C26 C22 C21 122.0(7) . .
C27 C26 C25 117.0(8) . .
C27 C26 C22 126.1(8) . .
C25 C26 C22 116.9(8) . .
C17 C16 C15 118.8(8) . .
C17 C16 C12 124.4(8) . .
C15 C16 C12 116.7(8) . .
C3 C2 C6 120.1(8) . .
C3 C2 C1 116.9(8) . .
C6 C2 C1 122.8(8) . .
C19 C20 C15 120.9(8) . .
C19 C20 H20 119.6 . .
C15 C20 H20 119.6 . .
N2 C15 C20 120.1(8) . .
N2 C15 C16 120.3(8) . .
C20 C15 C16 119.6(8) . .
O9 C24 N3 122.0(8) . .
O9 C24 C23 123.4(8) . .
N3 C24 C23 114.6(8) . .
C2 C3 C4 122.5(9) . .
C2 C3 H3A 118.8 . .
C4 C3 H3A 118.8 . .
C7 C6 C5 116.5(8) . .
C7 C6 C2 125.8(8) . .
C5 C6 C2 117.7(8) . .
N1 C5 C6 119.5(8) . .
N1 C5 C10 118.6(8) . .
C6 C5 C10 121.8(8) . .
O3 C4 N1 121.5(8) . .
O3 C4 C3 123.1(9) . .
N1 C4 C3 115.4(8) . .
C20 C19 C18 119.3(8) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C30 C25 N3 119.5(8) . .
C30 C25 C26 121.6(8) . .
N3 C25 C26 118.9(7) . .
C22 C23 C24 123.0(8) . .
C22 C23 H23 118.5 . .
C24 C23 H23 118.5 . .
C9 C8 C7 119.6(9) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C9 C10 C5 119.0(8) . .
C9 C10 H10 120.5 . .
C5 C10 H10 120.5 . .
C17 C18 C19 120.9(8) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C28 C27 C26 120.6(8) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C18 C17 C16 120.6(8) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C10 C9 C8 121.5(9) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C8 C7 C6 121.6(8) . .
C8 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C29 C30 C25 119.4(8) . .
C29 C30 H30 120.3 . .
C25 C30 H30 120.3 . .
C30 C29 C28 119.7(8) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C27 C28 C29 121.5(8) . .
C27 C28 H28 119.2 . .
C29 C28 H28 119.2 . .
C31 N4 C32 147(2) . .
C31 N4 C33 105.5(14) . .
C32 N4 C33 107.2(15) . .
O10 C31 N4 145(2) . .
O10 C31 H31 107.4 . .
N4 C31 H31 107.4 . .
N4 C33 H33A 109.5 . .
N4 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N4 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N4 C32 H32A 109.5 . .
N4 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N4 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O5 2.328(5) 2_665
Dy1 O7 2.336(5) .
Dy1 O10 2.347(6) .
Dy1 O8 2.371(5) 2_665
Dy1 O1 2.383(6) .
Dy1 O11 2.401(6) .
Dy1 O4 2.421(6) .
Dy1 O2 2.569(5) .
Dy1 O5 2.812(6) .
Dy1 C1 2.841(9) .
Dy1 C11 2.980(9) .
O3 C4 1.250(11) .
O7 C21 1.261(10) .
O6 C14 1.256(10) .
O6 H6 0.8200 .
O9 C24 1.241(10) .
O5 C11 1.257(10) .
O5 Dy1 2.328(5) 2_665
O2 C1 1.254(11) .
O8 C21 1.264(9) .
O8 Dy1 2.371(5) 2_665
O1 C1 1.252(10) .
O11 H11A 0.6751 .
O11 H11B 0.6264 .
O4 C11 1.234(10) .
O10 C31 1.174(14) .
N2 C14 1.362(11) .
N2 C15 1.383(11) .
N1 C4 1.366(12) .
N1 C5 1.373(11) .
N1 H1 0.8600 .
N3 C24 1.343(10) .
N3 C25 1.392(11) .
N3 H3 0.8600 .
C13 C12 1.351(12) .
C13 C14 1.441(11) .
C13 H13 0.9300 .
C1 C2 1.518(12) .
C21 C22 1.507(12) .
C11 C12 1.511(12) .
C12 C16 1.446(12) .
C22 C23 1.341(12) .
C22 C26 1.452(11) .
C26 C27 1.408(12) .
C26 C25 1.427(12) .
C16 C17 1.404(12) .
C16 C15 1.411(12) .
C2 C3 1.357(12) .
C2 C6 1.432(13) .
C20 C19 1.372(12) .
C20 C15 1.386(12) .
C20 H20 0.9300 .
C24 C23 1.467(12) .
C3 C4 1.444(12) .
C3 H3A 0.9300 .
C6 C7 1.403(12) .
C6 C5 1.416(12) .
C5 C10 1.423(13) .
C19 C18 1.407(11) .
C19 H19 0.9300 .
C25 C30 1.388(11) .
C23 H23 0.9300 .
C8 C9 1.393(12) .
C8 C7 1.401(13) .
C8 H8 0.9300 .
C10 C9 1.353(12) .
C10 H10 0.9300 .
C18 C17 1.352(12) .
C18 H18 0.9300 .
C27 C28 1.366(11) .
C27 H27 0.9300 .
C17 H17 0.9300 .
C9 H9 0.9300 .
C7 H7 0.9300 .
C30 C29 1.380(12) .
C30 H30 0.9300 .
C29 C28 1.397(12) .
C29 H29 0.9300 .
C28 H28 0.9300 .
N4 C31 1.190(18) .
N4 C32 1.303(15) .
N4 C33 1.54(2) .
C31 H31 0.9300 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
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
O6 H6 N1 0.82 2.33 2.871(9) 124.2 1_454
N1 H1 O6 0.86 2.02 2.871(9) 172.2 1_656
N3 H3 O2 0.86 1.98 2.834(9) 172.0 2_655
O11 H11A O9 0.68 2.16 2.756(8) 148.8 2_655
O11 H11B O6 0.63 2.15 2.765(8) 167.2 2_565
