#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501502.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_4501502
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         'C60 H44 N6 O22 Pr2, 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C66 H62 N8 O26 Pr2'
_chemical_formula_weight         1665.06
_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                94.054(2)
_cell_angle_beta                 112.888(4)
_cell_angle_gamma                97.006(4)
_cell_formula_units_Z            1
_cell_length_a                   11.3823(13)
_cell_length_b                   12.0883(10)
_cell_length_c                   13.1848(13)
_cell_measurement_reflns_used    4256
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0676
_cell_volume                     1644.9(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 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10481
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         7052
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  0.9262
_exptl_absorpt_correction_T_min  0.8352
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0231P)²+2.1448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                5106
_reflns_number_total             5550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100026d_si_001.cif
_cod_data_source_block           complex7
_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               4501502
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
Pr1 Pr 0.11764(2) 0.512044(17) 0.666531(16) 0.01940(8) Uani 1 1 d .
O4 O 0.2959(2) 0.6748(2) 0.7111(2) 0.0253(6) Uani 1 1 d .
O1 O -0.0419(3) 0.3748(2) 0.4900(2) 0.0258(6) Uani 1 1 d .
O11 O 0.3305(3) 0.4575(2) 0.7938(2) 0.0346(7) Uani 1 1 d .
O9 O 0.4130(3) 0.4231(3) 0.1863(2) 0.0450(9) Uani 1 1 d .
O10 O 0.0779(3) 0.4472(3) 0.8252(2) 0.0467(9) Uani 1 1 d .
O7 O 0.2250(3) 0.4717(2) 0.5420(2) 0.0273(6) Uani 1 1 d .
O3 O -0.1331(3) 0.0227(3) 0.2046(2) 0.0416(8) Uani 1 1 d .
O2 O 0.0784(3) 0.2963(2) 0.6313(2) 0.0423(8) Uani 1 1 d .
O5 O 0.2021(3) 0.6750(2) 0.8282(2) 0.0326(7) Uani 1 1 d .
O8 O 0.0971(3) 0.4480(3) 0.3609(2) 0.0352(7) Uani 1 1 d .
O6 O 0.6361(3) 0.7680(2) 1.1754(2) 0.0386(8) Uani 1 1 d .
N1 N -0.1789(3) -0.0329(3) 0.3475(3) 0.0327(9) Uani 1 1 d .
H1 H -0.2111 -0.0987 0.3105 0.039 Uiso 1 1 calc R
N2 N 0.6410(3) 0.8909(3) 1.0557(3) 0.0281(8) Uani 1 1 d .
H2 H 0.7094 0.9292 1.1074 0.034 Uiso 1 1 calc R
N3 N 0.5018(3) 0.3556(3) 0.3491(3) 0.0268(8) Uani 1 1 d .
H3 H 0.5596 0.3349 0.3284 0.032 Uiso 1 1 calc R
C15 C 0.5977(4) 0.9293(3) 0.9533(3) 0.0258(9) Uani 1 1 d .
C29 C 0.6350(4) 0.2797(4) 0.6292(4) 0.0374(11) Uani 1 1 d .
H29 H 0.7063 0.2510 0.6755 0.045 Uiso 1 1 calc R
C24 C 0.4075(4) 0.4019(4) 0.2760(3) 0.0298(10) Uani 1 1 d .
C3 C -0.0703(4) 0.1521(3) 0.3677(3) 0.0282(10) Uani 1 1 d .
H3A H -0.0329 0.2081 0.3396 0.034 Uiso 1 1 calc R
C8 C -0.1910(5) 0.0219(4) 0.6568(4) 0.0481(13) Uani 1 1 d .
H8 H -0.1943 0.0336 0.7261 0.058 Uiso 1 1 calc R
C10 C -0.2443(5) -0.0991(4) 0.4881(4) 0.0435(12) Uani 1 1 d .
H10 H -0.2823 -0.1679 0.4440 0.052 Uiso 1 1 calc R
C21 C 0.2029(4) 0.4461(3) 0.4418(3) 0.0237(9) Uani 1 1 d .
C9 C -0.2481(5) -0.0805(4) 0.5900(5) 0.0497(13) Uani 1 1 d .
H9 H -0.2893 -0.1368 0.6149 0.060 Uiso 1 1 calc R
C23 C 0.3067(4) 0.4258(3) 0.3109(3) 0.0284(10) Uani 1 1 d .
H23 H 0.2354 0.4517 0.2610 0.034 Uiso 1 1 calc R
C1 C -0.0058(4) 0.2887(3) 0.5356(3) 0.0258(9) Uani 1 1 d .
C12 C 0.4183(4) 0.7742(3) 0.8926(3) 0.0228(9) Uani 1 1 d .
C7 C -0.1296(4) 0.1059(4) 0.6211(4) 0.0347(11) Uani 1 1 d .
H7 H -0.0910 0.1739 0.6665 0.042 Uiso 1 1 calc R
C26 C 0.4194(4) 0.3679(3) 0.4918(3) 0.0207(8) Uani 1 1 d .
C11 C 0.2964(4) 0.7057(3) 0.8060(3) 0.0231(9) Uani 1 1 d .
C30 C 0.6202(4) 0.2936(4) 0.5233(4) 0.0333(10) Uani 1 1 d .
H30 H 0.6805 0.2734 0.4969 0.040 Uiso 1 1 calc R
C19 C 0.6243(4) 1.0624(4) 0.8354(4) 0.0368(11) Uani 1 1 d .
H19 H 0.6695 1.1268 0.8247 0.044 Uiso 1 1 calc R
C22 C 0.3119(4) 0.4120(3) 0.4133(3) 0.0212(8) Uani 1 1 d .
C4 C -0.1277(4) 0.0448(4) 0.3005(3) 0.0301(10) Uani 1 1 d .
C16 C 0.4858(4) 0.8698(3) 0.8665(3) 0.0226(9) Uani 1 1 d .
C18 C 0.5150(4) 1.0042(4) 0.7478(4) 0.0372(11) Uani 1 1 d .
H18 H 0.4881 1.0292 0.6784 0.045 Uiso 1 1 calc R
C27 C 0.4389(4) 0.3513(3) 0.6012(3) 0.0266(9) Uani 1 1 d .
H27 H 0.3792 0.3700 0.6289 0.032 Uiso 1 1 calc R
C25 C 0.5131(4) 0.3388(3) 0.4543(3) 0.0236(9) Uani 1 1 d .
C13 C 0.4650(4) 0.7421(3) 0.9949(3) 0.0289(10) Uani 1 1 d .
H13 H 0.4183 0.6817 1.0100 0.035 Uiso 1 1 calc R
C20 C 0.6656(4) 1.0255(4) 0.9372(4) 0.0319(10) Uani 1 1 d .
H20 H 0.7390 1.0646 0.9955 0.038 Uiso 1 1 calc R
C2 C -0.0688(4) 0.1741(3) 0.4698(3) 0.0251(9) Uani 1 1 d .
C6 C -0.1253(4) 0.0892(3) 0.5168(3) 0.0265(9) Uani 1 1 d .
C14 C 0.5846(4) 0.7981(3) 1.0812(3) 0.0268(9) Uani 1 1 d .
C5 C -0.1832(4) -0.0143(3) 0.4505(4) 0.0296(10) Uani 1 1 d .
C17 C 0.4471(4) 0.9108(3) 0.7628(3) 0.0295(10) Uani 1 1 d .
H17 H 0.3736 0.8732 0.7036 0.035 Uiso 1 1 calc R
C28 C 0.5443(4) 0.3080(4) 0.6683(4) 0.0357(11) Uani 1 1 d .
H28 H 0.5549 0.2976 0.7403 0.043 Uiso 1 1 calc R
O12 O -0.1056(4) 0.3198(4) 0.8906(3) 0.0733(12) Uani 1 1 d .
N4 N 0.0260(4) 0.2238(4) 1.0185(4) 0.0501(11) Uani 1 1 d .
C31 C -0.0649(6) 0.2868(5) 0.9826(5) 0.0610(15) Uani 1 1 d .
H31 H -0.1018 0.3083 1.0311 0.073 Uiso 1 1 calc R
C33 C 0.0694(7) 0.1913(6) 1.1286(6) 0.095(2) Uani 1 1 d .
H33A H 0.0213 0.2212 1.1668 0.143 Uiso 1 1 calc R
H33B H 0.1597 0.2204 1.1686 0.143 Uiso 1 1 calc R
H33C H 0.0562 0.1108 1.1237 0.143 Uiso 1 1 calc R
C32 C 0.0927(9) 0.1930(7) 0.9508(7) 0.125(3) Uani 1 1 d .
H32A H 0.1097 0.2569 0.9164 0.187 Uiso 1 1 d R
H32B H 0.0405 0.1319 0.8945 0.187 Uiso 1 1 d R
H32C H 0.1729 0.1708 0.9962 0.187 Uiso 1 1 d R
H11A H 0.3363 0.3939 0.8096 0.077(10) Uiso 1 1 d R
H11B H 0.4026 0.4897 0.8131 0.077(10) Uiso 1 1 d R
H10B H 0.0198 0.4004 0.8232 0.077(10) Uiso 1 1 d R
O13 O 0.2305(6) 0.5212(4) 0.0400(3) 0.1000(18) Uani 1 1 d .
H13A H 0.1473 0.5010 0.0116 0.23(6) Uiso 1 1 d R
H13B H 0.2765 0.4849 0.0901 0.11(3) Uiso 1 1 d R
H10A H 0.1368 0.4814 0.8928 0.077(10) Uiso 1 1 d R
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'
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'
Pr Pr -0.2180 2.8214 '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
O8 Pr1 O7 134.39(9) 2_566 .
O8 Pr1 O10 74.61(10) 2_566 .
O7 Pr1 O10 142.81(10) . .
O8 Pr1 O1 70.80(9) 2_566 2_566
O7 Pr1 O1 71.53(9) . 2_566
O10 Pr1 O1 144.46(10) . 2_566
O8 Pr1 O4 118.09(10) 2_566 .
O7 Pr1 O4 74.46(9) . .
O10 Pr1 O4 116.28(10) . .
O1 Pr1 O4 74.61(9) 2_566 .
O8 Pr1 O11 148.75(9) 2_566 .
O7 Pr1 O11 76.14(9) . .
O10 Pr1 O11 74.87(10) . .
O1 Pr1 O11 137.57(9) 2_566 .
O4 Pr1 O11 70.76(9) . .
O8 Pr1 O2 102.03(11) 2_566 .
O7 Pr1 O2 76.53(10) . .
O10 Pr1 O2 74.16(11) . .
O1 Pr1 O2 120.82(9) 2_566 .
O4 Pr1 O2 139.85(10) . .
O11 Pr1 O2 75.80(10) . .
O8 Pr1 O5 85.46(9) 2_566 .
O7 Pr1 O5 124.73(9) . .
O10 Pr1 O5 70.79(10) . .
O1 Pr1 O5 98.23(9) 2_566 .
O4 Pr1 O5 50.95(8) . .
O11 Pr1 O5 78.34(9) . .
O2 Pr1 O5 140.67(9) . .
O8 Pr1 O1 75.01(9) 2_566 .
O7 Pr1 O1 69.80(9) . .
O10 Pr1 O1 106.40(10) . .
O1 Pr1 O1 72.39(9) 2_566 .
O4 Pr1 O1 137.22(8) . .
O11 Pr1 O1 120.52(9) . .
O2 Pr1 O1 50.01(8) . .
O5 Pr1 O1 160.17(9) . .
O8 Pr1 C11 105.61(10) 2_566 .
O7 Pr1 C11 99.30(10) . .
O10 Pr1 C11 91.30(11) . .
O1 Pr1 C11 90.23(10) 2_566 .
O4 Pr1 C11 26.23(9) . .
O11 Pr1 C11 68.54(10) . .
O2 Pr1 C11 143.95(10) . .
O5 Pr1 C11 25.44(9) . .
O1 Pr1 C11 161.55(9) . .
O8 Pr1 C1 88.56(11) 2_566 .
O7 Pr1 C1 71.52(10) . .
O10 Pr1 C1 89.99(11) . .
O1 Pr1 C1 97.03(10) 2_566 .
O4 Pr1 C1 145.85(10) . .
O11 Pr1 C1 98.01(10) . .
O2 Pr1 C1 24.63(9) . .
O5 Pr1 C1 160.76(10) . .
O1 Pr1 C1 25.39(9) . .
C11 Pr1 C1 165.59(11) . .
O8 Pr1 Pr1 68.73(6) 2_566 2_566
O7 Pr1 Pr1 65.75(6) . 2_566
O10 Pr1 Pr1 132.06(8) . 2_566
O1 Pr1 Pr1 37.35(6) 2_566 2_566
O4 Pr1 Pr1 107.90(6) . 2_566
O11 Pr1 Pr1 140.16(7) . 2_566
O2 Pr1 Pr1 84.24(6) . 2_566
O5 Pr1 Pr1 133.23(7) . 2_566
O1 Pr1 Pr1 35.04(5) . 2_566
C11 Pr1 Pr1 127.31(8) . 2_566
C1 Pr1 Pr1 59.92(8) . 2_566
C11 O4 Pr1 93.8(2) . .
C1 O1 Pr1 155.6(3) . 2_566
C1 O1 Pr1 92.2(2) . .
Pr1 O1 Pr1 107.61(9) 2_566 .
Pr1 O11 H11A 122.3 . .
Pr1 O11 H11B 129.8 . .
H11A O11 H11B 106.3 . .
Pr1 O10 H10B 127.4 . .
Pr1 O10 H10A 114.3 . .
H10B O10 H10A 118.3 . .
C21 O7 Pr1 142.3(2) . .
C1 O2 Pr1 95.7(2) . .
C11 O5 Pr1 90.8(2) . .
C21 O8 Pr1 137.3(2) . 2_566
C4 N1 C5 124.8(4) . .
C4 N1 H1 117.6 . .
C5 N1 H1 117.6 . .
C14 N2 C15 125.3(3) . .
C14 N2 H2 117.3 . .
C15 N2 H2 117.3 . .
C24 N3 C25 125.1(3) . .
C24 N3 H3 117.4 . .
C25 N3 H3 117.4 . .
N2 C15 C20 119.7(4) . .
N2 C15 C16 119.3(4) . .
C20 C15 C16 120.9(4) . .
C30 C29 C28 120.4(4) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
O9 C24 N3 119.9(4) . .
O9 C24 C23 124.8(4) . .
N3 C24 C23 115.3(4) . .
C2 C3 C4 122.3(4) . .
C2 C3 H3A 118.8 . .
C4 C3 H3A 118.8 . .
C7 C8 C9 120.4(5) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C9 C10 C5 119.6(5) . .
C9 C10 H10 120.2 . .
C5 C10 H10 120.2 . .
O7 C21 O8 125.3(4) . .
O7 C21 C22 118.2(3) . .
O8 C21 C22 116.4(3) . .
C10 C9 C8 120.6(5) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C22 C23 C24 122.5(4) . .
C22 C23 H23 118.7 . .
C24 C23 H23 118.7 . .
O2 C1 O1 122.0(4) . .
O2 C1 C2 119.9(3) . .
O1 C1 C2 118.1(3) . .
O2 C1 Pr1 59.7(2) . .
O1 C1 Pr1 62.4(2) . .
C2 C1 Pr1 179.4(3) . .
C13 C12 C16 120.7(4) . .
C13 C12 C11 118.1(4) . .
C16 C12 C11 121.2(3) . .
C8 C7 C6 120.1(4) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C27 C26 C25 117.0(3) . .
C27 C26 C22 126.4(3) . .
C25 C26 C22 116.6(3) . .
O5 C11 O4 121.0(4) . .
O5 C11 C12 121.0(3) . .
O4 C11 C12 117.9(3) . .
O5 C11 Pr1 63.8(2) . .
O4 C11 Pr1 60.0(2) . .
C12 C11 Pr1 159.4(3) . .
C29 C30 C25 119.4(4) . .
C29 C30 H30 120.3 . .
C25 C30 H30 120.3 . .
C20 C19 C18 120.3(4) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C23 C22 C26 120.2(3) . .
C23 C22 C21 117.4(3) . .
C26 C22 C21 122.4(3) . .
O3 C4 N1 120.7(4) . .
O3 C4 C3 123.8(4) . .
N1 C4 C3 115.4(4) . .
C15 C16 C17 117.2(4) . .
C15 C16 C12 116.9(3) . .
C17 C16 C12 125.8(4) . .
C17 C18 C19 120.4(4) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C28 C27 C26 121.4(4) . .
C28 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
N3 C25 C26 120.1(3) . .
N3 C25 C30 118.7(3) . .
C26 C25 C30 121.2(4) . .
C12 C13 C14 122.2(4) . .
C12 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C19 C20 C15 119.9(4) . .
C19 C20 H20 120.1 . .
C15 C20 H20 120.1 . .
C3 C2 C6 120.6(4) . .
C3 C2 C1 119.2(4) . .
C6 C2 C1 120.2(4) . .
C7 C6 C5 118.8(4) . .
C7 C6 C2 124.1(4) . .
C5 C6 C2 117.0(4) . .
O6 C14 N2 119.8(4) . .
O6 C14 C13 124.9(4) . .
N2 C14 C13 115.3(3) . .
N1 C5 C10 119.8(4) . .
N1 C5 C6 119.7(4) . .
C10 C5 C6 120.5(4) . .
C18 C17 C16 121.3(4) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C27 C28 C29 120.5(4) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C31 N4 C32 120.1(5) . .
C31 N4 C33 122.1(5) . .
C32 N4 C33 117.6(5) . .
O12 C31 N4 126.0(5) . .
O12 C31 H31 117.0 . .
N4 C31 H31 117.0 . .
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 108.6 . .
N4 C32 H32B 110.2 . .
H32A C32 H32B 109.5 . .
N4 C32 H32C 109.7 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
H13A O13 H13B 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O8 2.443(3) 2_566
Pr1 O7 2.453(3) .
Pr1 O10 2.465(3) .
Pr1 O1 2.485(2) 2_566
Pr1 O4 2.503(3) .
Pr1 O11 2.550(3) .
Pr1 O2 2.569(3) .
Pr1 O5 2.588(3) .
Pr1 O1 2.626(3) .
Pr1 C11 2.885(4) .
Pr1 C1 2.962(4) .
Pr1 Pr1 4.1257(6) 2_566
O4 C11 1.278(4) .
O1 C1 1.271(4) .
O1 Pr1 2.485(2) 2_566
O11 H11A 0.8142 .
O11 H11B 0.7972 .
O9 C24 1.250(5) .
O10 H10B 0.8062 .
O10 H10A 0.9110 .
O7 C21 1.252(4) .
O3 C4 1.249(5) .
O2 C1 1.240(5) .
O5 C11 1.239(5) .
O8 C21 1.264(5) .
O8 Pr1 2.443(3) 2_566
O6 C14 1.252(5) .
N1 C4 1.356(5) .
N1 C5 1.381(5) .
N1 H1 0.8600 .
N2 C14 1.354(5) .
N2 C15 1.380(5) .
N2 H2 0.8600 .
N3 C24 1.346(5) .
N3 C25 1.374(5) .
N3 H3 0.8600 .
C15 C20 1.393(6) .
C15 C16 1.405(5) .
C29 C30 1.366(6) .
C29 C28 1.386(6) .
C29 H29 0.9300 .
C24 C23 1.444(5) .
C3 C2 1.347(5) .
C3 C4 1.440(6) .
C3 H3A 0.9300 .
C8 C7 1.375(6) .
C8 C9 1.391(7) .
C8 H8 0.9300 .
C10 C9 1.365(7) .
C10 C5 1.395(6) .
C10 H10 0.9300 .
C21 C22 1.522(5) .
C9 H9 0.9300 .
C23 C22 1.351(5) .
C23 H23 0.9300 .
C1 C2 1.514(6) .
C12 C13 1.349(5) .
C12 C16 1.445(5) .
C12 C11 1.506(5) .
C7 C6 1.397(6) .
C7 H7 0.9300 .
C26 C27 1.404(5) .
C26 C25 1.408(5) .
C26 C22 1.451(5) .
C30 C25 1.408(5) .
C30 H30 0.9300 .
C19 C20 1.365(6) .
C19 C18 1.390(6) .
C19 H19 0.9300 .
C16 C17 1.409(5) .
C18 C17 1.360(6) .
C18 H18 0.9300 .
C27 C28 1.375(6) .
C27 H27 0.9300 .
C13 C14 1.438(6) .
C13 H13 0.9300 .
C20 H20 0.9300 .
C2 C6 1.445(6) .
C6 C5 1.400(6) .
C17 H17 0.9300 .
C28 H28 0.9300 .
O12 C31 1.234(6) .
N4 C31 1.318(7) .
N4 C32 1.435(7) .
N4 C33 1.441(7) .
C31 H31 0.9300 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9601 .
C32 H32C 0.9600 .
O13 H13A 0.8671 .
O13 H13B 0.8548 .
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
N2 H2 O3 0.86 1.91 2.763(5) 171.4 1_666
N3 H3 O4 0.86 1.92 2.767(4) 166.7 2_666
O11 H11A O6 0.81 2.03 2.834(4) 168.5 2_667
O11 H11B O9 0.80 2.23 3.000(5) 163.2 2_666
O10 H10B O12 0.81 2.13 2.877(5) 153.7 .
O13 H13B O9 0.85 1.86 2.693(5) 163.7 .
O10 H10A O13 0.91 1.81 2.697(5) 164.6 1_556
