#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:25:44 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179919 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/14/7021454.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_7021454
loop_
_publ_author_name
'Zou, Xiaoyan'
'Li, Mingjie'
'Yan, Pengfei'
'Zhang, Juwen'
'Hou, Guangfeng'
'Li, Guangming'
_publ_section_title
;
 Systematic study on the structures of salen type lanthanide complexes
 tuned by lanthanide contraction and corresponding luminescence.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9482
_journal_page_last               9489
_journal_paper_doi               10.1039/c3dt50534k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '2(C34 H36 N7 O13 Pr), (C H4 O)'
_chemical_formula_sum            'C69 H76 N14 O27 Pr2'
_chemical_formula_weight         1815.26
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.4810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0985(10)
_cell_length_b                   37.415(4)
_cell_length_c                   10.9657(10)
_cell_measurement_reflns_used    27355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.01
_cell_volume                     3800.1(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'XP (Sheldrick, 1993)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.0312
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20575
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  0.8079
_exptl_absorpt_correction_T_min  0.7619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6647
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0481
_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)+(0.0159P)²+11.8761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                6357
_reflns_number_total             6647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50534k.txt
_cod_data_source_block           zxy-2
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3800.1(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7021454
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
C1 C 0.6427(6) 0.96127(14) 0.7365(5) 0.0382(12) Uani 1 1 d .
C2 C 0.7661(7) 0.94935(16) 0.7201(6) 0.0497(15) Uani 1 1 d .
H1 H 0.8046 0.9270 0.7523 0.060 Uiso 1 1 calc R
C3 C 0.8313(7) 0.9706(2) 0.6563(6) 0.0604(19) Uani 1 1 d .
H2 H 0.9105 0.9617 0.6429 0.073 Uiso 1 1 calc R
C4 C 0.7819(8) 1.0045(2) 0.6121(6) 0.0623(19) Uani 1 1 d .
H3 H 0.8281 1.0183 0.5705 0.075 Uiso 1 1 calc R
C5 C 0.6651(8) 1.01740(17) 0.6298(6) 0.0564(17) Uani 1 1 d .
H4 H 0.6318 1.0403 0.6002 0.068 Uiso 1 1 calc R
C6 C 0.5934(6) 0.99668(15) 0.6923(5) 0.0436(13) Uani 1 1 d .
C7 C 0.4706(7) 1.01138(16) 0.7067(6) 0.0484(15) Uani 1 1 d .
H5 H 0.4435 1.0346 0.6764 0.058 Uiso 1 1 calc R
C8 C 0.2681(7) 1.00947(17) 0.7748(6) 0.0535(16) Uani 1 1 d .
H7 H 0.1810 0.9986 0.7104 0.064 Uiso 1 1 calc R
H8 H 0.2627 1.0350 0.7586 0.064 Uiso 1 1 calc R
C9 C 0.2778(7) 1.00233(16) 0.9134(6) 0.0518(15) Uani 1 1 d .
H10 H 0.3646 1.0135 0.9767 0.062 Uiso 1 1 calc R
H9B H 0.2867 0.9768 0.9295 0.062 Uiso 1 1 calc R
C10 C 0.1489(7) 1.01595(17) 0.9376(7) 0.0556(17) Uani 1 1 d .
H11 H 0.0610 1.0060 0.8715 0.067 Uiso 1 1 calc R
H12 H 0.1566 1.0082 1.0246 0.067 Uiso 1 1 calc R
C11 C 0.0379(6) 1.07278(19) 0.8439(7) 0.0588(18) Uani 1 1 d .
H14 H -0.0423 1.0600 0.7879 0.071 Uiso 1 1 calc R
C12 C 0.0354(6) 1.11013(18) 0.8267(6) 0.0497(16) Uani 1 1 d .
C13 C -0.0860(7) 1.1258(2) 0.7256(7) 0.067(2) Uani 1 1 d .
H15 H -0.1644 1.1115 0.6763 0.080 Uiso 1 1 calc R
C14 C -0.0907(8) 1.1610(3) 0.6988(7) 0.076(2) Uani 1 1 d .
H16 H -0.1713 1.1710 0.6318 0.091 Uiso 1 1 calc R
C15 C 0.0270(9) 1.1822(2) 0.7728(7) 0.074(2) Uani 1 1 d .
H17 H 0.0248 1.2065 0.7539 0.089 Uiso 1 1 calc R
C16 C 0.1464(7) 1.16813(19) 0.8730(6) 0.0593(17) Uani 1 1 d .
H18 H 0.2236 1.1831 0.9199 0.071 Uiso 1 1 calc R
C17 C 0.1548(6) 1.13167(16) 0.9066(5) 0.0431(13) Uani 1 1 d .
C18 C 0.5446(6) 0.78561(14) 0.8817(6) 0.0411(13) Uani 1 1 d .
C19 C 0.6339(7) 0.77724(17) 0.8145(7) 0.0591(17) Uani 1 1 d .
H19 H 0.6726 0.7956 0.7818 0.071 Uiso 1 1 calc R
C20 C 0.6643(10) 0.7424(2) 0.7968(9) 0.085(3) Uani 1 1 d .
H20 H 0.7251 0.7374 0.7538 0.102 Uiso 1 1 calc R
C21 C 0.6055(10) 0.7144(2) 0.8423(9) 0.086(2) Uani 1 1 d U
H21 H 0.6256 0.6908 0.8284 0.103 Uiso 1 1 calc R
C22 C 0.5197(9) 0.72151(18) 0.9062(8) 0.074(2) Uani 1 1 d U
H22 H 0.4832 0.7027 0.9388 0.089 Uiso 1 1 calc R
C23 C 0.4835(7) 0.75692(15) 0.9251(6) 0.0489(15) Uani 1 1 d .
C24 C 0.3840(7) 0.76258(18) 0.9845(7) 0.0579(17) Uani 1 1 d .
H23 H 0.3479 0.7425 1.0109 0.070 Uiso 1 1 calc R
C25 C 0.2275(8) 0.7980(2) 1.0579(8) 0.075(2) Uani 1 1 d .
H26 H 0.2562 0.8169 1.1240 0.089 Uiso 1 1 calc R
H25 H 0.2178 0.7761 1.1010 0.089 Uiso 1 1 calc R
C26 C 0.0791(8) 0.8077(2) 0.9440(9) 0.081(2) Uani 1 1 d .
H27 H 0.0674 0.7942 0.8648 0.097 Uiso 1 1 calc R
H28 H 0.0017 0.8010 0.9705 0.097 Uiso 1 1 calc R
C27 C 0.0688(7) 0.8460(2) 0.9133(7) 0.0635(19) Uani 1 1 d .
H30 H 0.1489 0.8530 0.8908 0.076 Uiso 1 1 calc R
H29 H 0.0760 0.8594 0.9913 0.076 Uiso 1 1 calc R
C28 C -0.0784(7) 0.86124(19) 0.6819(7) 0.0575(17) Uani 1 1 d .
H32 H 0.0062 0.8608 0.6674 0.069 Uiso 1 1 calc R
C29 C -0.2078(6) 0.86865(16) 0.5725(6) 0.0429(13) Uani 1 1 d .
C30 C -0.2014(7) 0.87556(17) 0.4479(6) 0.0523(16) Uani 1 1 d .
H33 H -0.1127 0.8749 0.4408 0.063 Uiso 1 1 calc R
C31 C -0.3225(8) 0.88313(18) 0.3388(7) 0.0579(17) Uani 1 1 d .
H34 H -0.3178 0.8878 0.2573 0.070 Uiso 1 1 calc R
C32 C -0.4541(8) 0.88368(19) 0.3522(6) 0.0599(18) Uani 1 1 d .
H35 H -0.5378 0.8886 0.2777 0.072 Uiso 1 1 calc R
C33 C -0.4649(7) 0.87732(16) 0.4705(6) 0.0470(14) Uani 1 1 d .
H36 H -0.5552 0.8777 0.4745 0.056 Uiso 1 1 calc R
C34 C -0.3422(6) 0.87025(14) 0.5860(5) 0.0362(12) Uani 1 1 d .
Pr1 Pr 0.49385(3) 0.879384(7) 0.81366(3) 0.03234(10) Uani 1 1 d .
N1 N 0.3944(5) 0.99479(12) 0.7586(5) 0.0457(12) Uani 1 1 d D
H6 H 0.4168 0.9736 0.7879 0.069 Uiso 1 1 d RD
N2 N 0.1419(5) 1.05472(14) 0.9305(5) 0.0522(13) Uani 1 1 d D
H13 H 0.2127 1.0680 0.9758 0.078 Uiso 1 1 d RD
N3 N 0.3396(5) 0.79330(15) 1.0050(5) 0.0534(13) Uani 1 1 d D
H24 H 0.3777 0.8113 0.9843 0.080 Uiso 1 1 d RD
N4 N -0.0680(5) 0.85490(16) 0.8019(5) 0.0576(14) Uani 1 1 d D
H31 H -0.1517 0.8525 0.8028 0.086 Uiso 1 1 d RD
N5 N 0.2188(5) 0.92096(11) 0.6253(5) 0.0397(11) Uani 1 1 d .
N6 N 0.2659(5) 0.82197(12) 0.6426(5) 0.0426(11) Uani 1 1 d .
N7 N 0.3985(6) 0.90920(14) 1.0309(4) 0.0464(12) Uani 1 1 d .
O1 O 0.5787(4) 0.94149(9) 0.7945(4) 0.0437(9) Uani 1 1 d .
O2 O 0.2646(4) 1.11815(10) 1.0044(4) 0.0463(10) Uani 1 1 d .
O3 O 0.5177(4) 0.81855(9) 0.9012(4) 0.0429(9) Uani 1 1 d .
O4 O -0.3479(4) 0.86552(10) 0.7009(4) 0.0402(9) Uani 1 1 d .
O5 O 0.3060(4) 0.90791(11) 0.5812(4) 0.0491(10) Uani 1 1 d .
O6 O 0.1037(4) 0.93372(12) 0.5495(5) 0.0608(12) Uani 1 1 d .
O7 O 0.2548(4) 0.92060(10) 0.7489(4) 0.0454(9) Uani 1 1 d .
O8 O 0.3722(4) 0.82805(11) 0.6148(4) 0.0511(10) Uani 1 1 d .
O9 O 0.1884(6) 0.79612(13) 0.5980(5) 0.0793(16) Uani 1 1 d .
O10 O 0.2427(4) 0.84377(10) 0.7191(4) 0.0447(9) Uani 1 1 d .
O11 O 0.4859(5) 0.92740(11) 1.0022(4) 0.0528(10) Uani 1 1 d .
O12 O 0.3257(6) 0.92214(13) 1.0862(5) 0.0726(15) Uani 1 1 d .
O13 O 0.3885(5) 0.87663(11) 0.9986(4) 0.0490(10) Uani 1 1 d .
O14 O 1.029(3) 0.7646(8) 0.692(3) 0.299(16) Uani 0.50 1 d PDU
H40 H 1.0867 0.7801 0.6920 0.449 Uiso 0.50 1 d PRD
C35 C 0.889(3) 0.7713(8) 0.577(4) 0.24(2) Uani 0.50 1 d PD
H37 H 0.8258 0.7840 0.6089 0.357 Uiso 0.50 1 d PR
H38 H 0.8456 0.7488 0.5404 0.357 Uiso 0.50 1 d PR
H39 H 0.9032 0.7852 0.5102 0.357 Uiso 0.50 1 d PR
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'
Pr Pr -0.2180 2.8214 '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 C1 C2 121.4(5) . .
O1 C1 C6 121.2(5) . .
C2 C1 C6 117.3(5) . .
C3 C2 C1 120.6(6) . .
C3 C2 H1 119.7 . .
C1 C2 H1 119.7 . .
C4 C3 C2 121.8(7) . .
C4 C3 H2 119.1 . .
C2 C3 H2 119.1 . .
C5 C4 C3 119.4(6) . .
C5 C4 H3 120.3 . .
C3 C4 H3 120.3 . .
C4 C5 C6 121.1(6) . .
C4 C5 H4 119.5 . .
C6 C5 H4 119.5 . .
C5 C6 C7 118.7(6) . .
C5 C6 C1 119.8(6) . .
C7 C6 C1 121.4(5) . .
N1 C7 C6 124.4(6) . .
N1 C7 H5 117.8 . .
C6 C7 H5 117.8 . .
N1 C8 C9 110.2(5) . .
N1 C8 H7 109.6 . .
C9 C8 H7 109.6 . .
N1 C8 H8 109.6 . .
C9 C8 H8 109.6 . .
H7 C8 H8 108.1 . .
C8 C9 C10 113.6(5) . .
C8 C9 H10 108.8 . .
C10 C9 H10 108.8 . .
C8 C9 H9B 108.8 . .
C10 C9 H9B 108.8 . .
H10 C9 H9B 107.7 . .
N2 C10 C9 110.7(5) . .
N2 C10 H11 109.5 . .
C9 C10 H11 109.5 . .
N2 C10 H12 109.5 . .
C9 C10 H12 109.5 . .
H11 C10 H12 108.1 . .
N2 C11 C12 125.7(6) . .
N2 C11 H14 117.1 . .
C12 C11 H14 117.1 . .
C11 C12 C13 118.8(6) . .
C11 C12 C17 120.9(6) . .
C13 C12 C17 120.3(7) . .
C14 C13 C12 121.5(7) . .
C14 C13 H15 119.2 . .
C12 C13 H15 119.2 . .
C13 C14 C15 118.9(7) . .
C13 C14 H16 120.5 . .
C15 C14 H16 120.5 . .
C16 C15 C14 121.5(8) . .
C16 C15 H17 119.2 . .
C14 C15 H17 119.2 . .
C15 C16 C17 121.6(7) . .
C15 C16 H18 119.2 . .
C17 C16 H18 119.2 . .
O2 C17 C16 122.4(6) . .
O2 C17 C12 121.5(6) . .
C16 C17 C12 116.1(6) . .
O3 C18 C19 121.2(5) . .
O3 C18 C23 121.2(5) . .
C19 C18 C23 117.6(5) . .
C20 C19 C18 120.8(6) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C19 C20 C21 120.9(7) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C22 C21 C20 119.6(7) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C21 C22 C23 121.5(7) . .
C21 C22 H22 119.2 . .
C23 C22 H22 119.2 . .
C22 C23 C18 119.4(6) . .
C22 C23 C24 118.8(6) . .
C18 C23 C24 121.8(5) . .
N3 C24 C23 125.1(6) . .
N3 C24 H23 117.4 . .
C23 C24 H23 117.4 . .
N3 C25 C26 110.8(6) . .
N3 C25 H26 109.5 . .
C26 C25 H26 109.5 . .
N3 C25 H25 109.5 . .
C26 C25 H25 109.5 . .
H26 C25 H25 108.1 . .
C27 C26 C25 111.5(7) . .
C27 C26 H27 109.3 . .
C25 C26 H27 109.3 . .
C27 C26 H28 109.3 . .
C25 C26 H28 109.3 . .
H27 C26 H28 108.0 . .
C26 C27 N4 111.6(6) . .
C26 C27 H30 109.3 . .
N4 C27 H30 109.3 . .
C26 C27 H29 109.3 . .
N4 C27 H29 109.3 . .
H30 C27 H29 108.0 . .
N4 C28 C29 125.0(6) . .
N4 C28 H32 117.5 . .
C29 C28 H32 117.5 . .
C28 C29 C30 118.3(5) . .
C28 C29 C34 121.3(5) . .
C30 C29 C34 120.3(5) . .
C31 C30 C29 121.1(6) . .
C31 C30 H33 119.4 . .
C29 C30 H33 119.4 . .
C30 C31 C32 118.1(6) . .
C30 C31 H34 120.9 . .
C32 C31 H34 120.9 . .
C33 C32 C31 122.5(6) . .
C33 C32 H35 118.7 . .
C31 C32 H35 118.7 . .
C32 C33 C34 121.1(6) . .
C32 C33 H36 119.5 . .
C34 C33 H36 119.5 . .
O4 C34 C33 122.6(5) . .
O4 C34 C29 120.6(5) . .
C33 C34 C29 116.8(5) . .
O4 Pr1 O3 91.11(12) 1_655 .
O4 Pr1 O2 77.33(13) 1_655 3_677
O3 Pr1 O2 78.81(13) . 3_677
O4 Pr1 O1 80.80(12) 1_655 .
O3 Pr1 O1 155.49(14) . .
O2 Pr1 O1 76.86(13) 3_677 .
O4 Pr1 O13 158.22(13) 1_655 .
O3 Pr1 O13 70.66(13) . .
O2 Pr1 O13 87.22(13) 3_677 .
O1 Pr1 O13 110.80(12) . .
O4 Pr1 O10 114.13(12) 1_655 .
O3 Pr1 O10 67.60(13) . .
O2 Pr1 O10 144.22(13) 3_677 .
O1 Pr1 O10 136.74(13) . .
O13 Pr1 O10 70.68(12) . .
O4 Pr1 O7 133.21(12) 1_655 .
O3 Pr1 O7 124.80(13) . .
O2 Pr1 O7 133.04(12) 3_677 .
O1 Pr1 O7 75.50(12) . .
O13 Pr1 O7 68.53(12) . .
O10 Pr1 O7 64.84(12) . .
O4 Pr1 O5 87.78(12) 1_655 .
O3 Pr1 O5 131.05(13) . .
O2 Pr1 O5 147.31(13) 3_677 .
O1 Pr1 O5 72.08(13) . .
O13 Pr1 O5 113.04(13) . .
O10 Pr1 O5 68.47(12) . .
O7 Pr1 O5 46.73(11) . .
O4 Pr1 O11 137.64(13) 1_655 .
O3 Pr1 O11 109.82(13) . .
O2 Pr1 O11 71.59(13) 3_677 .
O1 Pr1 O11 64.80(12) . .
O13 Pr1 O11 46.40(12) . .
O10 Pr1 O11 107.91(12) . .
O7 Pr1 O11 62.47(12) . .
O5 Pr1 O11 103.24(12) . .
O4 Pr1 O8 68.34(12) 1_655 .
O3 Pr1 O8 67.07(13) . .
O2 Pr1 O8 130.04(12) 3_677 .
O1 Pr1 O8 128.92(13) . .
O13 Pr1 O8 112.69(12) . .
O10 Pr1 O8 45.81(11) . .
O7 Pr1 O8 96.77(12) . .
O5 Pr1 O8 67.21(12) . .
O11 Pr1 O8 153.52(12) . .
C7 N1 C8 125.3(5) . .
C7 N1 H6 120.0 . .
C8 N1 H6 114.7 . .
C11 N2 C10 124.8(5) . .
C11 N2 H13 111.8 . .
C10 N2 H13 122.8 . .
C24 N3 C25 123.5(6) . .
C24 N3 H24 115.7 . .
C25 N3 H24 120.8 . .
C28 N4 C27 123.5(5) . .
C28 N4 H31 110.5 . .
C27 N4 H31 124.9 . .
O6 N5 O7 121.7(5) . .
O6 N5 O5 120.6(5) . .
O7 N5 O5 117.7(4) . .
O9 N6 O8 121.6(5) . .
O9 N6 O10 121.6(5) . .
O8 N6 O10 116.9(5) . .
O12 N7 O11 122.2(5) . .
O12 N7 O13 121.6(5) . .
O11 N7 O13 116.2(5) . .
C1 O1 Pr1 144.8(3) . .
C17 O2 Pr1 154.0(4) . 3_677
C18 O3 Pr1 144.5(4) . .
C34 O4 Pr1 139.2(3) . 1_455
N5 O5 Pr1 97.2(3) . .
N5 O7 Pr1 97.7(3) . .
N6 O8 Pr1 95.0(3) . .
N6 O10 Pr1 100.5(3) . .
N7 O11 Pr1 93.9(3) . .
N7 O13 Pr1 99.6(3) . .
C35 O14 H40 108.6 . .
O14 C35 H37 108.9 . .
O14 C35 H38 109.0 . .
H37 C35 H38 109.5 . .
O14 C35 H39 110.5 . .
H37 C35 H39 109.5 . .
H38 C35 H39 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.303(6) .
C1 C2 1.402(8) .
C1 C6 1.430(8) .
C2 C3 1.385(8) .
C2 H1 0.9300 .
C3 C4 1.378(10) .
C3 H2 0.9300 .
C4 C5 1.359(10) .
C4 H3 0.9300 .
C5 C6 1.410(8) .
C5 H4 0.9300 .
C6 C7 1.422(8) .
C7 N1 1.285(7) .
C7 H5 0.9300 .
C8 N1 1.463(7) .
C8 C9 1.508(9) .
C8 H7 0.9700 .
C8 H8 0.9700 .
C9 C10 1.516(8) .
C9 H10 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.453(8) .
C10 H11 0.9700 .
C10 H12 0.9700 .
C11 N2 1.291(8) .
C11 C12 1.409(9) .
C11 H14 0.9300 .
C12 C13 1.412(9) .
C12 C17 1.424(8) .
C13 C14 1.346(11) .
C13 H15 0.9300 .
C14 C15 1.390(11) .
C14 H16 0.9300 .
C15 C16 1.372(9) .
C15 H17 0.9300 .
C16 C17 1.407(9) .
C16 H18 0.9300 .
C17 O2 1.300(7) .
C18 O3 1.298(6) .
C18 C19 1.408(8) .
C18 C23 1.412(8) .
C19 C20 1.371(9) .
C19 H19 0.9300 .
C20 C21 1.391(11) .
C20 H20 0.9300 .
C21 C22 1.340(11) .
C21 H21 0.9300 .
C22 C23 1.411(9) .
C22 H22 0.9300 .
C23 C24 1.414(9) .
C24 N3 1.286(8) .
C24 H23 0.9300 .
C25 N3 1.474(8) .
C25 C26 1.564(10) .
C25 H26 0.9700 .
C25 H25 0.9700 .
C26 C27 1.467(10) .
C26 H27 0.9700 .
C26 H28 0.9700 .
C27 N4 1.472(8) .
C27 H30 0.9700 .
C27 H29 0.9700 .
C28 N4 1.299(8) .
C28 C29 1.405(9) .
C28 H32 0.9300 .
C29 C30 1.418(8) .
C29 C34 1.424(7) .
C30 C31 1.357(9) .
C30 H33 0.9300 .
C31 C32 1.395(9) .
C31 H34 0.9300 .
C32 C33 1.365(8) .
C32 H35 0.9300 .
C33 C34 1.399(8) .
C33 H36 0.9300 .
C34 O4 1.296(6) .
Pr1 O4 2.434(3) 1_655
Pr1 O3 2.444(3) .
Pr1 O2 2.462(4) 3_677
Pr1 O1 2.514(4) .
Pr1 O13 2.641(4) .
Pr1 O10 2.681(4) .
Pr1 O7 2.710(4) .
Pr1 O5 2.717(4) .
Pr1 O11 2.765(4) .
Pr1 O8 2.796(4) .
N1 H6 0.8503 .
N2 H13 0.8500 .
N3 H24 0.8489 .
N4 H31 0.8539 .
N5 O6 1.226(6) .
N5 O7 1.255(6) .
N5 O5 1.260(6) .
N6 O9 1.217(6) .
N6 O8 1.249(6) .
N6 O10 1.256(6) .
N7 O12 1.224(6) .
N7 O11 1.250(6) .
N7 O13 1.262(6) .
O2 Pr1 2.462(4) 3_677
O4 Pr1 2.434(3) 1_455
O14 C35 1.495(9) .
O14 H40 0.8200 .
C35 H37 0.9600 .
C35 H38 0.9600 .
C35 H39 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
N4 H31 O4 0.85 1.91 2.623(6) 140.1 .
N3 H24 O13 0.85 2.45 3.162(7) 141.8 .
N3 H24 O3 0.85 1.98 2.655(6) 135.6 .
N2 H13 O1 0.85 2.59 3.208(7) 131.1 3_677
N2 H13 O2 0.85 1.94 2.650(6) 140.5 .
N1 H6 O7 0.85 2.50 3.096(6) 128.1 .
N1 H6 O1 0.85 2.01 2.648(6) 131.4 .
O14 H40 O9 0.82 1.82 2.52(3) 142.2 1_655
