#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179732 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002890.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_7002890
loop_
_publ_author_name
'Zhang, Juwen'
'Yan, Pengfei'
'Li, Guangming'
'Hou, Guangfeng'
'Suda, Masayuki'
'Einaga, Yasuaki'
_publ_section_title
;
 Systematic investigation of an array of TCNQ lanthanide complexes:
 synthesis, structure and magnetic properties
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10466
_journal_page_last               10473
_journal_paper_doi               10.1039/b909213g
_journal_year                    2009
_chemical_formula_moiety
'C52 H48 N16 O12 Pr2, 2(C12 H4 N4), 2(H2 O), H2 O'
_chemical_formula_sum            'C76 H62 N24 O15 Pr2'
_chemical_formula_weight         1833.32
_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                105.744(2)
_cell_angle_beta                 102.464(2)
_cell_angle_gamma                100.294(2)
_cell_formula_units_Z            1
_cell_length_a                   11.849(2)
_cell_length_b                   13.655(2)
_cell_length_c                   13.996(2)
_cell_measurement_reflns_used    5922
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.17
_cell_measurement_theta_min      5.16
_cell_volume                     2059.3(5)
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11477
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.8177
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.221
_refine_diff_density_max         2.868
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0545
_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)+(0.1033P)²+5.4087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                7192
_reflns_number_total             7889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909213g.txt
_cod_data_source_block           zjw-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2059.3(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7002890
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9379(5) 0.5365(4) 0.8522(4) 0.0301(11) Uani 1 1 d . . .
C2 C 1.0795(5) 0.4309(5) 0.8490(4) 0.0329(12) Uani 1 1 d . . .
C3 C 0.9917(5) 0.4668(4) 0.7927(4) 0.0294(11) Uani 1 1 d . . .
C4 C 0.9575(5) 0.4368(4) 0.6824(4) 0.0285(11) Uani 1 1 d . . .
C5 C 0.8694(5) 0.4758(4) 0.6289(4) 0.0295(11) Uani 1 1 d . . .
H1 H 0.8309 0.5192 0.6663 0.035 Uiso 1 1 calc R . .
C6 C 0.8398(5) 0.4511(4) 0.5240(4) 0.0316(12) Uani 1 1 d . . .
C7 C 0.8961(5) 0.3844(4) 0.4640(4) 0.0303(11) Uani 1 1 d . . .
C8 C 0.9825(5) 0.3434(5) 0.5170(4) 0.0347(12) Uani 1 1 d . . .
C9 C 1.0125(5) 0.3697(4) 0.6225(4) 0.0317(12) Uani 1 1 d . . .
C10 C 0.8671(5) 0.3592(4) 0.3547(4) 0.0331(12) Uani 1 1 d . . .
C11 C 0.9260(6) 0.2977(5) 0.2941(5) 0.0417(14) Uani 1 1 d . . .
C12 C 0.7810(6) 0.3988(5) 0.3001(4) 0.0392(14) Uani 1 1 d . . .
C13 C 0.5139(5) 0.8016(5) 0.8690(4) 0.0333(12) Uani 1 1 d . . .
C14 C 0.3738(6) 0.9064(5) 0.9001(5) 0.0390(13) Uani 1 1 d . . .
C15 C 0.4216(5) 0.8449(4) 0.8288(4) 0.0315(11) Uani 1 1 d . . .
C16 C 0.3795(5) 0.8267(4) 0.7203(4) 0.0311(11) Uani 1 1 d . . .
C17 C 0.2927(5) 0.8745(4) 0.6776(4) 0.0310(11) Uani 1 1 d . . .
C18 C 0.2560(5) 0.8583(4) 0.5742(4) 0.0313(11) Uani 1 1 d . . .
C19 C 0.3029(5) 0.7916(4) 0.5037(4) 0.0311(11) Uani 1 1 d . . .
C20 C 0.3878(5) 0.7425(5) 0.5462(5) 0.0351(12) Uani 1 1 d . . .
C21 C 0.4257(5) 0.7610(5) 0.6501(5) 0.0349(12) Uani 1 1 d . . .
H8 H 0.4835 0.7294 0.6755 0.042 Uiso 1 1 calc R . .
C22 C 0.2654(6) 0.7729(5) 0.3959(5) 0.0367(13) Uani 1 1 d . . .
C23 C 0.3104(6) 0.7029(5) 0.3256(5) 0.0427(14) Uani 1 1 d . . .
C24 C 0.1836(6) 0.8204(5) 0.3479(5) 0.0414(14) Uani 1 1 d . . .
C25 C 0.6715(9) 0.6746(8) 0.3764(7) 0.073(2) Uani 1 1 d . . .
C26 C 0.7504(9) 0.7382(8) 0.5559(7) 0.067(2) Uani 1 1 d . . .
C27 C 0.6660(8) 0.6610(7) 0.4710(8) 0.068(2) Uani 1 1 d . . .
C28 C 0.5840(8) 0.5790(7) 0.4861(7) 0.063(2) Uani 1 1 d . . .
C29 C 0.5877(8) 0.5738(7) 0.5835(6) 0.059(2) Uani 1 1 d . . .
H9 H 0.6462 0.6226 0.6402 0.070 Uiso 1 1 calc R . .
C30 C 0.4935(8) 0.5024(7) 0.4010(6) 0.065(2) Uani 1 1 d . . .
H10 H 0.4891 0.5037 0.3342 0.078 Uiso 1 1 calc R . .
C31 C 0.5200(6) 0.0966(5) 0.7844(5) 0.0452(15) Uani 1 1 d . . .
C32 C 0.6535(6) -0.0173(5) 0.7593(5) 0.0414(14) Uani 1 1 d . . .
C33 C 0.5703(6) 0.0315(5) 0.7154(5) 0.0395(13) Uani 1 1 d . . .
C34 C 0.5355(5) 0.0167(4) 0.6083(5) 0.0343(12) Uani 1 1 d . . .
C35 C 0.5844(6) -0.0479(5) 0.5393(5) 0.0381(13) Uani 1 1 d . . .
C36 C 0.4488(6) 0.0640(5) 0.5647(5) 0.0388(13) Uani 1 1 d . . .
C37 C 1.0975(11) 0.8097(10) 1.0325(9) 0.097(4) Uani 1 1 d . . .
H13 H 1.1410 0.8832 1.0618 0.116 Uiso 1 1 calc R . .
H14 H 1.0662 0.7948 0.9586 0.116 Uiso 1 1 calc R . .
C38 C 1.1818(9) 0.7453(14) 1.0493(11) 0.144(7) Uani 1 1 d . . .
H15 H 1.2338 0.7755 1.1184 0.215 Uiso 1 1 calc R . .
H17 H 1.2284 0.7431 1.0008 0.215 Uiso 1 1 calc R . .
H16 H 1.1384 0.6753 1.0396 0.215 Uiso 1 1 calc R . .
H2 H 0.786(5) 0.479(5) 0.489(5) 0.025(14) Uiso 1 1 d . . .
H3 H 1.024(6) 0.297(5) 0.484(5) 0.031(16) Uiso 1 1 d . . .
H4 H 1.064(7) 0.338(6) 0.658(6) 0.05(2) Uiso 1 1 d . . .
H5 H 0.260(5) 0.909(4) 0.718(4) 0.017(13) Uiso 1 1 d . . .
H6 H 0.200(6) 0.888(5) 0.539(5) 0.035(16) Uiso 1 1 d . . .
H7 H 0.418(7) 0.682(6) 0.486(7) 0.06(2) Uiso 1 1 d . . .
H11 H 0.637(7) -0.082(6) 0.566(6) 0.05(2) Uiso 1 1 d . . .
H12 H 0.425(7) 0.104(6) 0.621(6) 0.06(2) Uiso 1 1 d . . .
N1 N 0.8942(5) 0.5930(4) 0.8976(4) 0.0397(12) Uani 1 1 d . . .
N2 N 1.1507(5) 0.4024(5) 0.8960(4) 0.0446(13) Uani 1 1 d . . .
N3 N 0.7116(6) 0.4302(6) 0.2545(5) 0.0657(19) Uani 1 1 d . . .
N4 N 0.9751(7) 0.2500(6) 0.2441(5) 0.0646(18) Uani 1 1 d . . .
N5 N 0.5886(5) 0.7679(4) 0.9014(4) 0.0428(12) Uani 1 1 d . . .
N6 N 0.3328(6) 0.9563(6) 0.9573(5) 0.0605(17) Uani 1 1 d . . .
N7 N 0.3422(7) 0.6462(5) 0.2690(5) 0.0626(17) Uani 1 1 d . . .
N8 N 0.1188(6) 0.8566(6) 0.3047(5) 0.0639(18) Uani 1 1 d . . .
N9 N 0.6790(11) 0.6891(10) 0.3005(8) 0.111(3) Uani 1 1 d . . .
N10 N 0.8226(10) 0.8039(9) 0.6199(8) 0.101(3) Uani 1 1 d . . .
N11 N 0.4780(7) 0.1490(6) 0.8362(6) 0.0676(19) Uani 1 1 d . . .
N12 N 0.7194(6) -0.0603(6) 0.7913(5) 0.0589(16) Uani 1 1 d . . .
O1 O 0.9968(4) 0.7940(4) 1.0764(4) 0.0528(12) Uani 1 1 d . . .
H18 H 1.0305 0.8140 1.1410 0.063 Uiso 1 1 d R . .
O2 O 0.8132(6) 0.8057(6) 1.1871(5) 0.084(2) Uani 1 1 d . . .
H19 H 0.8093 0.8546 1.2379 0.101 Uiso 1 1 d R . .
H20 H 0.8459 0.7635 1.2112 0.101 Uiso 1 1 d R . .
O3 O 0.6004(5) 0.6733(4) 1.0609(4) 0.0527(12) Uani 1 1 d . . .
H21 H 0.6266 0.6625 1.1177 0.063 Uiso 1 1 d R . .
H22 H 0.5610 0.7193 1.0720 0.063 Uiso 1 1 d R . .
O4 O 0.8186(5) 0.9093(4) 1.0329(5) 0.0745(18) Uani 1 1 d . . .
H23 H 0.7708 0.9454 1.0159 0.089 Uiso 1 1 d R . .
H24 H 0.8853 0.9347 1.0246 0.089 Uiso 1 1 d R . .
O5 O 0.6454(5) 0.5474(4) 0.8793(4) 0.0625(15) Uani 1 1 d . . .
H25 H 0.5918 0.5708 0.8484 0.075 Uiso 1 1 d R . .
H26 H 0.6572 0.4972 0.8343 0.075 Uiso 1 1 d R . .
O6 O 0.8094(6) 0.7576(5) 0.8361(5) 0.0685(16) Uani 1 1 d . . .
H27 H 0.8462 0.7392 0.7909 0.082 Uiso 1 1 d R . .
H28 H 0.7625 0.7922 0.8145 0.082 Uiso 1 1 d R . .
O7 O 0.4238(5) 0.5234(5) 0.8997(5) 0.0778(19) Uani 1 1 d . . .
H29 H 0.4307 0.4605 0.8851 0.093 Uiso 1 1 d R . .
H30 H 0.4933 0.5639 0.9166 0.093 Uiso 1 1 d R . .
O8 O 0.9932(10) 0.0241(8) 0.2105(12) 0.106(6) Uani 0.50 1 d P . .
H31 H 0.9348 -0.0132 0.1586 0.127 Uiso 0.50 1 d PR . .
H32 H 1.0294 -0.0172 0.2326 0.127 Uiso 0.50 1 d PR . .
Pr1 Pr 0.77981(3) 0.71715(2) 0.99413(2) 0.02962(13) Uani 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'
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
_geom_angle_publ_flag
N1 C1 C3 178.3(6) . . ?
N2 C2 C3 179.2(6) . . ?
C2 C3 C1 116.0(5) . . ?
C2 C3 C4 123.2(5) . . ?
C1 C3 C4 120.9(5) . . ?
C9 C4 C5 117.4(5) . . ?
C9 C4 C3 121.4(5) . . ?
C5 C4 C3 121.2(5) . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H1 119.2 . . ?
C4 C5 H1 119.2 . . ?
C5 C6 C7 121.0(5) . . ?
C5 C6 H2 122(4) . . ?
C7 C6 H2 117(4) . . ?
C8 C7 C10 120.9(5) . . ?
C8 C7 C6 117.6(5) . . ?
C10 C7 C6 121.5(5) . . ?
C9 C8 C7 120.9(5) . . ?
C9 C8 H3 115(4) . . ?
C7 C8 H3 124(4) . . ?
C8 C9 C4 121.5(5) . . ?
C8 C9 H4 121(5) . . ?
C4 C9 H4 117(5) . . ?
C11 C10 C12 115.5(5) . . ?
C11 C10 C7 122.5(5) . . ?
C12 C10 C7 121.9(5) . . ?
N4 C11 C10 178.1(8) . . ?
N3 C12 C10 179.0(8) . . ?
N5 C13 C15 179.3(7) . . ?
N6 C14 C15 178.8(7) . . ?
C14 C15 C13 117.2(5) . . ?
C14 C15 C16 121.7(5) . . ?
C13 C15 C16 121.0(5) . . ?
C21 C16 C17 116.8(5) . . ?
C21 C16 C15 120.5(5) . . ?
C17 C16 C15 122.7(5) . . ?
C18 C17 C16 121.8(5) . . ?
C18 C17 H5 120(4) . . ?
C16 C17 H5 118(4) . . ?
C17 C18 C19 121.0(5) . . ?
C17 C18 H6 128(4) . . ?
C19 C18 H6 111(4) . . ?
C22 C19 C20 120.9(5) . . ?
C22 C19 C18 122.1(5) . . ?
C20 C19 C18 117.1(5) . . ?
C21 C20 C19 121.4(5) . . ?
C21 C20 H7 123(4) . . ?
C19 C20 H7 116(4) . . ?
C20 C21 C16 121.9(5) . . ?
C20 C21 H8 119.1 . . ?
C16 C21 H8 119.1 . . ?
C24 C22 C19 124.3(6) . . ?
C24 C22 C23 114.2(5) . . ?
C19 C22 C23 121.5(6) . . ?
N7 C23 C22 177.9(8) . . ?
N8 C24 C22 176.6(8) . . ?
N9 C25 C27 177.5(13) . . ?
N10 C26 C27 174.8(12) . . ?
C26 C27 C25 113.2(9) . . ?
C26 C27 C28 120.2(9) . . ?
C25 C27 C28 126.6(9) . . ?
C29 C28 C30 117.6(9) . . ?
C29 C28 C27 121.2(9) . . ?
C30 C28 C27 121.2(8) . . ?
C28 C29 C30 121.5(8) . 2_666 ?
C28 C29 H9 119.2 . . ?
C30 C29 H9 119.2 2_666 . ?
C29 C30 C28 120.8(8) 2_666 . ?
C29 C30 H10 119.6 2_666 . ?
C28 C30 H10 119.6 . . ?
N11 C31 C33 177.7(8) . . ?
N12 C32 C33 177.2(8) . . ?
C32 C33 C34 122.4(6) . . ?
C32 C33 C31 116.9(6) . . ?
C34 C33 C31 120.6(6) . . ?
C33 C34 C35 121.1(5) . . ?
C33 C34 C36 121.8(6) . . ?
C35 C34 C36 117.1(6) . . ?
C36 C35 C34 121.9(6) 2_656 . ?
C36 C35 H11 120(5) 2_656 . ?
C34 C35 H11 118(5) . . ?
C35 C36 C34 120.9(6) 2_656 . ?
C35 C36 H12 132(5) 2_656 . ?
C34 C36 H12 107(5) . . ?
O1 C37 C38 115.4(11) . . ?
O1 C37 H13 108.4 . . ?
C38 C37 H13 108.4 . . ?
O1 C37 H14 108.4 . . ?
C38 C37 H14 108.4 . . ?
H13 C37 H14 107.5 . . ?
C37 C38 H15 109.5 . . ?
C37 C38 H17 109.5 . . ?
H15 C38 H17 109.5 . . ?
C37 C38 H16 109.5 . . ?
H15 C38 H16 109.5 . . ?
H17 C38 H16 109.5 . . ?
C1 N1 Pr1 176.4(5) . . ?
C2 N2 Pr1 153.0(5) . 2_767 ?
C13 N5 Pr1 171.8(5) . . ?
C37 O1 Pr1 131.8(5) . . ?
C37 O1 H18 103.1 . . ?
Pr1 O1 H18 125.0 . . ?
Pr1 O2 H19 152.1 . . ?
Pr1 O2 H20 100.1 . . ?
H19 O2 H20 107.8 . . ?
Pr1 O3 H21 106.6 . . ?
Pr1 O3 H22 117.0 . . ?
H21 O3 H22 107.8 . . ?
Pr1 O4 H23 128.8 . . ?
Pr1 O4 H24 111.3 . . ?
H23 O4 H24 107.6 . . ?
Pr1 O5 H25 98.0 . . ?
Pr1 O5 H26 131.2 . . ?
H25 O5 H26 107.8 . . ?
Pr1 O6 H27 138.2 . . ?
Pr1 O6 H28 113.5 . . ?
H27 O6 H28 107.5 . . ?
H29 O7 H30 107.7 . . ?
H31 O8 H32 107.7 . . ?
O5 Pr1 O4 144.21(19) . . ?
O5 Pr1 O1 138.24(17) . . ?
O4 Pr1 O1 72.08(18) . . ?
O5 Pr1 O6 87.9(2) . . ?
O4 Pr1 O6 72.3(2) . . ?
O1 Pr1 O6 88.0(2) . . ?
O5 Pr1 O3 70.05(18) . . ?
O4 Pr1 O3 103.1(2) . . ?
O1 Pr1 O3 134.50(17) . . ?
O6 Pr1 O3 134.88(18) . . ?
O5 Pr1 O2 129.3(2) . . ?
O4 Pr1 O2 70.3(2) . . ?
O1 Pr1 O2 71.4(2) . . ?
O6 Pr1 O2 141.3(2) . . ?
O3 Pr1 O2 64.9(2) . . ?
O5 Pr1 N1 67.83(17) . . ?
O4 Pr1 N1 126.7(2) . . ?
O1 Pr1 N1 72.10(17) . . ?
O6 Pr1 N1 68.26(17) . . ?
O3 Pr1 N1 130.18(17) . . ?
O2 Pr1 N1 130.2(2) . . ?
O5 Pr1 N2 81.6(2) . 2_767 ?
O4 Pr1 N2 132.7(2) . 2_767 ?
O1 Pr1 N2 74.22(18) . 2_767 ?
O6 Pr1 N2 138.14(17) . 2_767 ?
O3 Pr1 N2 78.52(17) . 2_767 ?
O2 Pr1 N2 68.1(2) . 2_767 ?
N1 Pr1 N2 70.25(16) . 2_767 ?
O5 Pr1 N5 75.84(18) . . ?
O4 Pr1 N5 69.53(18) . . ?
O1 Pr1 N5 139.99(18) . . ?
O6 Pr1 N5 70.08(18) . . ?
O3 Pr1 N5 66.62(17) . . ?
O2 Pr1 N5 105.1(2) . . ?
N1 Pr1 N5 124.62(16) . . ?
N2 Pr1 N5 143.19(18) 2_767 . ?
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
C1 N1 1.133(7) . ?
C1 C3 1.423(8) . ?
C2 N2 1.147(8) . ?
C2 C3 1.408(8) . ?
C3 C4 1.429(7) . ?
C4 C9 1.414(8) . ?
C4 C5 1.418(7) . ?
C5 C6 1.363(8) . ?
C5 H1 0.9300 . ?
C6 C7 1.422(8) . ?
C6 H2 0.92(6) . ?
C7 C8 1.420(8) . ?
C7 C10 1.422(8) . ?
C8 C9 1.369(8) . ?
C8 H3 0.95(7) . ?
C9 H4 0.94(8) . ?
C10 C11 1.411(9) . ?
C10 C12 1.415(9) . ?
C11 N4 1.147(9) . ?
C12 N3 1.148(9) . ?
C13 N5 1.134(7) . ?
C13 C15 1.417(8) . ?
C14 N6 1.154(9) . ?
C14 C15 1.407(8) . ?
C15 C16 1.428(8) . ?
C16 C21 1.414(8) . ?
C16 C17 1.425(8) . ?
C17 C18 1.361(8) . ?
C17 H5 0.84(6) . ?
C18 C19 1.429(8) . ?
C18 H6 0.95(7) . ?
C19 C22 1.414(8) . ?
C19 C20 1.419(8) . ?
C20 C21 1.363(8) . ?
C20 H7 1.17(9) . ?
C21 H8 0.9300 . ?
C22 C24 1.412(9) . ?
C22 C23 1.435(9) . ?
C23 N7 1.127(9) . ?
C24 N8 1.139(9) . ?
C25 N9 1.150(13) . ?
C25 C27 1.400(13) . ?
C26 N10 1.139(13) . ?
C26 C27 1.398(14) . ?
C27 C28 1.438(13) . ?
C28 C29 1.376(12) . ?
C28 C30 1.427(12) . ?
C29 C30 1.382(13) 2_666 ?
C29 H9 0.9300 . ?
C30 C29 1.382(13) 2_666 ?
C30 H10 0.9300 . ?
C31 N11 1.134(9) . ?
C31 C33 1.431(9) . ?
C32 N12 1.145(9) . ?
C32 C33 1.410(9) . ?
C33 C34 1.414(9) . ?
C34 C35 1.417(9) . ?
C34 C36 1.423(8) . ?
C35 C36 1.367(9) 2_656 ?
C35 H11 0.92(8) . ?
C36 C35 1.367(9) 2_656 ?
C36 H12 0.96(8) . ?
C37 O1 1.465(14) . ?
C37 C38 1.466(18) . ?
C37 H13 0.9700 . ?
C37 H14 0.9700 . ?
C38 H15 0.9600 . ?
C38 H17 0.9600 . ?
C38 H16 0.9600 . ?
N1 Pr1 2.628(5) . ?
N2 Pr1 2.646(5) 2_767 ?
N5 Pr1 2.660(5) . ?
O1 Pr1 2.478(5) . ?
O1 H18 0.8503 . ?
O2 Pr1 2.552(6) . ?
O2 H19 0.8481 . ?
O2 H20 0.8512 . ?
O3 Pr1 2.541(5) . ?
O3 H21 0.8497 . ?
O3 H22 0.8490 . ?
O4 Pr1 2.465(5) . ?
O4 H23 0.8518 . ?
O4 H24 0.8490 . ?
O5 Pr1 2.459(5) . ?
O5 H25 0.8496 . ?
O5 H26 0.8499 . ?
O6 Pr1 2.500(5) . ?
O6 H27 0.8519 . ?
O6 H28 0.8500 . ?
O7 H29 0.8499 . ?
O7 H30 0.8500 . ?
O8 H31 0.8500 . ?
O8 H32 0.8501 . ?
Pr1 N2 2.646(5) 2_767 ?
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
O8 H32 N8 0.85 2.50 3.346(14) 174.2 1_645
O8 H31 O4 0.85 1.88 2.724(11) 172.3 1_544
O7 H30 O3 0.85 2.12 2.755(8) 131.0 .
O7 H30 O5 0.85 2.01 2.674(8) 133.7 .
O7 H29 O3 0.85 2.16 2.862(8) 139.6 2_667
O6 H28 N12 0.85 2.25 3.036(8) 153.4 1_565
O6 H27 N4 0.85 2.26 3.010(9) 146.5 2_766
O5 H26 N7 0.85 2.10 2.934(8) 167.9 2_666
O5 H25 N5 0.85 2.60 3.150(7) 123.6 .
O4 H23 N6 0.85 1.99 2.784(8) 154.5 2_677
O3 H22 N11 0.85 2.10 2.884(8) 153.9 2_667
O3 H21 O7 0.85 2.43 2.862(8) 112.0 2_667
O3 H21 N9 0.85 2.41 3.217(11) 159.3 1_556
O2 H20 N2 0.85 2.37 2.909(9) 122.1 2_767
O1 H18 N8 0.85 2.17 3.019(8) 176.8 1_656
