#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:08:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180413 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/82/7208220.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_7208220
loop_
_publ_author_name
'Yan, Xuhuan'
'Yan, Zhenzhong'
'Zhang, Ye'
'Liu, Weisheng'
'Tang, Yu'
'Tan, Minyu'
_publ_section_title
;
 Anions make the difference: conversion from zero- to one-dimensional
 structures and luminescent properties of lanthanide-based complexes
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4989
_journal_paper_doi               10.1039/c2ce25210d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C84 H92 N14 O28 Pr2'
_chemical_formula_weight         2027.54
_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                 101.8230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.7358(3)
_cell_length_b                   14.0425(3)
_cell_length_c                   19.7825(4)
_cell_measurement_temperature    294(2)
_cell_volume                     4550.50(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23902
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.8564
_exptl_absorpt_correction_T_min  0.7255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0335
_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)+(0.0426P)²+2.8197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                6685
_reflns_number_total             8430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25210d.txt
_cod_data_source_block           788729
_cod_depositor_comments
;
The following automatic conversions were performed:
'__audit_creation_method' tag replaced with '_audit_creation_method'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7208220
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
Pr1 Pr 0.727152(9) 0.777811(13) 0.231722(9) 0.03995(7) Uani 1 1 d .
C1 C 0.68935(19) 0.5905(2) 0.10255(17) 0.0418(7) Uani 1 1 d .
C2 C 0.61359(18) 0.5323(2) 0.09371(16) 0.0406(7) Uani 1 1 d .
C3 C 0.55184(19) 0.5655(2) 0.12478(17) 0.0464(8) Uani 1 1 d .
H3 H 0.5590 0.6229 0.1488 0.056 Uiso 1 1 calc R
C4 C 0.60195(19) 0.4442(2) 0.05847(17) 0.0436(8) Uani 1 1 d .
C5 C 0.5292(2) 0.3946(2) 0.05487(19) 0.0484(8) Uani 1 1 d .
H5A H 0.5210 0.3372 0.0310 0.058 Uiso 1 1 calc R
C7 C 0.6570(2) 0.3187(3) -0.0012(2) 0.0585(10) Uani 1 1 d .
H7A H 0.6170 0.3195 -0.0443 0.070 Uiso 1 1 calc R
H7B H 0.6398 0.2725 0.0294 0.070 Uiso 1 1 calc R
C8 C 0.82191(19) 0.6185(3) 0.0697(2) 0.0573(10) Uani 1 1 d .
H8A H 0.8215 0.6790 0.0932 0.069 Uiso 1 1 calc R
H8B H 0.8324 0.6309 0.0241 0.069 Uiso 1 1 calc R
C9 C 0.8896(2) 0.5564(3) 0.1097(2) 0.0619(11) Uani 1 1 d .
C11 C 0.46814(18) 0.1512(2) -0.12957(17) 0.0423(7) Uani 1 1 d .
C12 C 0.4768(2) 0.1445(2) -0.05295(18) 0.0497(9) Uani 1 1 d .
C13 C 0.4102(3) 0.1735(3) -0.0257(2) 0.0656(11) Uani 1 1 d .
H13 H 0.3637 0.1961 -0.0555 0.079 Uiso 1 1 calc R
C17 C 0.5304(2) 0.1415(3) -0.2316(2) 0.0659(11) Uani 1 1 d .
H17A H 0.4777 0.1647 -0.2558 0.079 Uiso 1 1 calc R
H17B H 0.5373 0.0773 -0.2476 0.079 Uiso 1 1 calc R
C18 C 0.4696(2) 0.4299(3) 0.08624(19) 0.0525(9) Uani 1 1 d .
H18 H 0.4216 0.3957 0.0841 0.063 Uiso 1 1 calc R
C19 C 0.4802(2) 0.5156(3) 0.12103(19) 0.0531(9) Uani 1 1 d .
H19 H 0.4393 0.5395 0.1418 0.064 Uiso 1 1 calc R
C20 C 0.8873(3) 0.5242(3) 0.1748(3) 0.0845(14) Uani 1 1 d .
H20 H 0.8421 0.5373 0.1938 0.101 Uiso 1 1 calc R
C21 C 0.9513(4) 0.4728(4) 0.2118(4) 0.117(2) Uani 1 1 d .
H21 H 0.9488 0.4497 0.2553 0.141 Uiso 1 1 calc R
C22 C 1.0194(4) 0.4555(5) 0.1843(5) 0.138(3) Uani 1 1 d .
H22 H 1.0640 0.4238 0.2104 0.165 Uiso 1 1 calc R
C23 C 1.0212(4) 0.4842(5) 0.1202(5) 0.134(3) Uani 1 1 d .
H23 H 1.0660 0.4698 0.1011 0.161 Uiso 1 1 calc R
C24 C 0.9570(3) 0.5350(4) 0.0825(3) 0.0961(17) Uani 1 1 d .
H24 H 0.9591 0.5551 0.0381 0.115 Uiso 1 1 calc R
C25 C 0.4115(4) 0.1696(4) 0.0440(3) 0.0929(16) Uani 1 1 d .
H25 H 0.3665 0.1901 0.0608 0.112 Uiso 1 1 calc R
C26 C 0.4785(5) 0.1359(4) 0.0881(3) 0.110(2) Uani 1 1 d .
H26 H 0.4790 0.1330 0.1352 0.132 Uiso 1 1 calc R
C27 C 0.5454(4) 0.1063(4) 0.0641(3) 0.0958(19) Uani 1 1 d .
H27 H 0.5909 0.0834 0.0949 0.115 Uiso 1 1 calc R
C28 C 0.9256(3) 0.7222(4) 0.2890(4) 0.108(2) Uani 1 1 d .
H28 H 0.9134 0.7135 0.3324 0.129 Uiso 1 1 calc R
C29 C 1.0332(5) 0.7233(5) 0.2246(4) 0.134(3) Uani 1 1 d .
H29A H 0.9886 0.7325 0.1860 0.201 Uiso 1 1 calc R
H29B H 1.0640 0.6683 0.2167 0.201 Uiso 1 1 calc R
H29C H 1.0679 0.7784 0.2299 0.201 Uiso 1 1 calc R
C31 C 0.6560(2) 0.1665(3) -0.2797(2) 0.0592(10) Uani 1 1 d .
H31 H 0.6560 0.1016 -0.2893 0.071 Uiso 1 1 calc R
C32 C 0.5966(2) 0.2044(3) -0.24877(18) 0.0528(9) Uani 1 1 d .
C33 C 0.5977(3) 0.3007(3) -0.2354(2) 0.0725(12) Uani 1 1 d .
H33 H 0.5572 0.3274 -0.2154 0.087 Uiso 1 1 calc R
C34 C 0.7158(3) 0.2249(4) -0.2965(2) 0.0748(12) Uani 1 1 d .
H34 H 0.7559 0.1991 -0.3173 0.090 Uiso 1 1 calc R
C35 C 0.6574(3) 0.3575(3) -0.2513(2) 0.0809(13) Uani 1 1 d .
H35 H 0.6581 0.4221 -0.2409 0.097 Uiso 1 1 calc R
C36 C 0.7162(3) 0.3205(4) -0.2824(2) 0.0779(13) Uani 1 1 d .
H36 H 0.7561 0.3597 -0.2940 0.093 Uiso 1 1 calc R
C37 C 1.0624(5) 0.6887(6) 0.3465(4) 0.170(3) Uani 1 1 d .
H37A H 1.0927 0.7453 0.3625 0.255 Uiso 1 1 calc R
H37B H 1.0991 0.6404 0.3369 0.255 Uiso 1 1 calc R
H37C H 1.0347 0.6663 0.3814 0.255 Uiso 1 1 calc R
C46 C 0.5460(3) 0.1101(3) -0.0072(2) 0.0699(13) Uani 1 1 d .
C48 C 0.7467(3) 0.1199(4) -0.0055(3) 0.115(2) Uani 1 1 d .
H48A H 0.7833 0.0775 -0.0232 0.138 Uiso 1 1 calc R
H48B H 0.7764 0.1418 0.0391 0.138 Uiso 1 1 calc R
C49 C 0.7853(3) 0.1949(3) -0.1029(2) 0.0794(13) Uani 1 1 d .
H49A H 0.7783 0.2536 -0.1293 0.095 Uiso 1 1 calc R
H49B H 0.7632 0.1437 -0.1341 0.095 Uiso 1 1 calc R
C50 C 0.7398(2) 0.2926(3) -0.0143(2) 0.0619(10) Uani 1 1 d .
H50A H 0.7580 0.3415 -0.0423 0.074 Uiso 1 1 calc R
H50B H 0.7788 0.2892 0.0293 0.074 Uiso 1 1 calc R
C51 C 0.6895(3) 0.0677(5) 0.0070(4) 0.175(4) Uani 1 1 d .
H51A H 0.6860 0.0774 0.0549 0.210 Uiso 1 1 calc R
H51B H 0.7049 0.0018 0.0024 0.210 Uiso 1 1 calc R
C52 C 0.8753(3) 0.1777(4) -0.0784(3) 0.0790(13) Uani 1 1 d .
C53 C 0.9272(4) 0.2441(5) -0.0413(4) 0.1046(19) Uani 1 1 d .
H53 H 0.9061 0.3022 -0.0307 0.126 Uiso 1 1 calc R
C54 C 0.9114(4) 0.0949(4) -0.0924(4) 0.121(2) Uani 1 1 d .
H54 H 0.8788 0.0476 -0.1169 0.145 Uiso 1 1 calc R
C55 C 0.9934(5) 0.0783(6) -0.0719(5) 0.153(3) Uani 1 1 d .
H55 H 1.0151 0.0211 -0.0835 0.183 Uiso 1 1 calc R
C56 C 1.0434(5) 0.1439(7) -0.0351(5) 0.145(3) Uani 1 1 d .
H56 H 1.0990 0.1322 -0.0211 0.174 Uiso 1 1 calc R
C57 C 1.0107(4) 0.2266(6) -0.0191(4) 0.130(3) Uani 1 1 d .
H57 H 1.0439 0.2722 0.0067 0.156 Uiso 1 1 calc R
N1 N 0.79722(17) 0.9306(2) 0.1572(2) 0.0579(8) Uani 1 1 d .
N2 N 0.6841(2) 0.6072(3) 0.30527(18) 0.0679(9) Uani 1 1 d .
N3 N 0.7395(2) 0.8955(3) 0.35936(17) 0.0612(8) Uani 1 1 d .
N4 N 1.00293(18) 0.7102(3) 0.2839(3) 0.0798(12) Uani 1 1 d .
N5 N 0.74220(16) 0.5730(2) 0.06302(16) 0.0519(7) Uani 1 1 d .
H5 H 0.7287 0.5315 0.0307 0.062 Uiso 1 1 calc R
N6 N 0.73693(19) 0.2016(2) -0.04954(17) 0.0543(8) Uani 1 1 d .
N7 N 0.53176(17) 0.1392(2) -0.15761(16) 0.0606(8) Uani 1 1 d .
H7 H 0.5780 0.1290 -0.1303 0.073 Uiso 1 1 calc R
O1 O 0.78251(18) 0.94283(18) 0.21653(16) 0.0679(7) Uani 1 1 d .
O2 O 0.77575(16) 0.8524(2) 0.12780(14) 0.0668(7) Uani 1 1 d .
O3 O 0.87045(15) 0.7431(2) 0.24326(16) 0.0660(8) Uani 1 1 d .
O4 O 0.75669(18) 0.6230(2) 0.30000(17) 0.0808(9) Uani 1 1 d .
O5 O 0.6650(2) 0.5335(2) 0.3296(2) 0.1055(12) Uani 1 1 d .
O6 O 0.79459(16) 0.8362(2) 0.35336(14) 0.0701(8) Uani 1 1 d .
O7 O 0.67544(15) 0.8941(2) 0.31300(14) 0.0645(7) Uani 1 1 d .
O9 O 0.39981(13) 0.17015(19) -0.16630(12) 0.0541(6) Uani 1 1 d .
O10 O 0.70204(14) 0.65568(17) 0.14638(13) 0.0555(6) Uani 1 1 d .
O12 O 0.63293(16) 0.6726(2) 0.28419(15) 0.0666(7) Uani 1 1 d .
O13 O 0.8311(2) 0.9917(2) 0.12945(18) 0.0920(10) Uani 1 1 d .
O14 O 0.66374(14) 0.41134(16) 0.02986(14) 0.0554(6) Uani 1 1 d .
O15 O 0.7479(2) 0.9524(3) 0.40683(17) 0.0988(11) Uani 1 1 d .
O16 O 0.60903(17) 0.0816(2) -0.03515(18) 0.0921(11) 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
O9 Pr1 O10 80.00(9) 3_665 .
O9 Pr1 O3 151.45(10) 3_665 .
O10 Pr1 O3 87.10(9) . .
O9 Pr1 O12 80.77(9) 3_665 .
O10 Pr1 O12 80.58(9) . .
O3 Pr1 O12 122.27(10) . .
O9 Pr1 O1 87.82(9) 3_665 .
O10 Pr1 O1 126.11(9) . .
O3 Pr1 O1 79.36(10) . .
O12 Pr1 O1 148.71(9) . .
O9 Pr1 O4 127.38(9) 3_665 .
O10 Pr1 O4 75.46(10) . .
O3 Pr1 O4 72.36(10) . .
O12 Pr1 O4 49.92(9) . .
O1 Pr1 O4 143.57(10) . .
O9 Pr1 O7 76.44(8) 3_665 .
O10 Pr1 O7 150.42(8) . .
O3 Pr1 O7 121.76(9) . .
O12 Pr1 O7 78.22(9) . .
O1 Pr1 O7 70.78(9) . .
O4 Pr1 O7 105.32(11) . .
O9 Pr1 O6 125.86(9) 3_665 .
O10 Pr1 O6 150.66(9) . .
O3 Pr1 O6 74.86(10) . .
O12 Pr1 O6 89.61(9) . .
O1 Pr1 O6 73.67(10) . .
O4 Pr1 O6 77.08(10) . .
O7 Pr1 O6 49.48(8) . .
O9 Pr1 O2 80.41(8) 3_665 .
O10 Pr1 O2 76.48(9) . .
O3 Pr1 O2 71.82(10) . .
O12 Pr1 O2 152.45(9) . .
O1 Pr1 O2 49.69(9) . .
O4 Pr1 O2 135.05(10) . .
O7 Pr1 O2 116.30(10) . .
O6 Pr1 O2 117.77(9) . .
O10 C1 N5 120.6(3) . .
O10 C1 C2 120.3(3) . .
N5 C1 C2 119.1(3) . .
C3 C2 C4 118.2(3) . .
C3 C2 C1 117.2(3) . .
C4 C2 C1 124.5(3) . .
C19 C3 C2 121.6(3) . .
C19 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
O14 C4 C5 122.8(3) . .
O14 C4 C2 117.6(3) . .
C5 C4 C2 119.6(3) . .
C18 C5 C4 120.4(3) . .
C18 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
O14 C7 C50 107.5(3) . .
O14 C7 H7A 110.2 . .
C50 C7 H7A 110.2 . .
O14 C7 H7B 110.2 . .
C50 C7 H7B 110.2 . .
H7A C7 H7B 108.5 . .
N5 C8 C9 111.5(3) . .
N5 C8 H8A 109.3 . .
C9 C8 H8A 109.3 . .
N5 C8 H8B 109.3 . .
C9 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
C20 C9 C24 118.6(5) . .
C20 C9 C8 121.1(4) . .
C24 C9 C8 120.3(5) . .
O9 C11 N7 120.5(3) . .
O9 C11 C12 119.3(3) . .
N7 C11 C12 120.2(3) . .
C13 C12 C46 118.2(4) . .
C13 C12 C11 116.9(3) . .
C46 C12 C11 124.9(4) . .
C25 C13 C12 121.7(5) . .
C25 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
N7 C17 C32 112.2(3) . .
N7 C17 H17A 109.2 . .
C32 C17 H17A 109.2 . .
N7 C17 H17B 109.2 . .
C32 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C5 C18 C19 120.7(3) . .
C5 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C3 C19 C18 119.4(3) . .
C3 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
C9 C20 C21 120.3(6) . .
C9 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C20 C21 C22 120.0(7) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 120.1(6) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.3(7) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C24 C9 120.7(7) . .
C23 C24 H24 119.6 . .
C9 C24 H24 119.6 . .
C26 C25 C13 120.0(6) . .
C26 C25 H25 120.0 . .
C13 C25 H25 120.0 . .
C25 C26 C27 120.6(5) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C26 C27 C46 120.6(5) . .
C26 C27 H27 119.7 . .
C46 C27 H27 119.7 . .
O3 C28 N4 126.1(7) . .
O3 C28 H28 117.0 . .
N4 C28 H28 117.0 . .
N4 C29 H29A 109.5 . .
N4 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N4 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C32 C31 C34 120.0(4) . .
C32 C31 H31 120.0 . .
C34 C31 H31 120.0 . .
C31 C32 C33 118.8(4) . .
C31 C32 C17 120.3(4) . .
C33 C32 C17 120.9(4) . .
C35 C33 C32 120.7(4) . .
C35 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C36 C34 C31 120.3(4) . .
C36 C34 H34 119.8 . .
C31 C34 H34 119.8 . .
C36 C35 C33 120.7(5) . .
C36 C35 H35 119.6 . .
C33 C35 H35 119.6 . .
C35 C36 C34 119.4(4) . .
C35 C36 H36 120.3 . .
C34 C36 H36 120.3 . .
N4 C37 H37A 109.5 . .
N4 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N4 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O16 C46 C12 116.8(4) . .
O16 C46 C27 124.3(4) . .
C12 C46 C27 118.9(5) . .
C51 C48 N6 125.9(4) . .
C51 C48 H48A 105.9 . .
N6 C48 H48A 105.9 . .
C51 C48 H48B 105.9 . .
N6 C48 H48B 105.9 . .
H48A C48 H48B 106.2 . .
N6 C49 C52 116.4(4) . .
N6 C49 H49A 108.2 . .
C52 C49 H49A 108.2 . .
N6 C49 H49B 108.2 . .
C52 C49 H49B 108.2 . .
H49A C49 H49B 107.3 . .
N6 C50 C7 110.8(3) . .
N6 C50 H50A 109.5 . .
C7 C50 H50A 109.5 . .
N6 C50 H50B 109.5 . .
C7 C50 H50B 109.5 . .
H50A C50 H50B 108.1 . .
C48 C51 O16 117.4(4) . .
C48 C51 H51A 108.0 . .
O16 C51 H51A 108.0 . .
C48 C51 H51B 108.0 . .
O16 C51 H51B 108.0 . .
H51A C51 H51B 107.2 . .
C54 C52 C53 115.4(5) . .
C54 C52 C49 121.8(6) . .
C53 C52 C49 122.8(4) . .
C52 C53 C57 121.8(6) . .
C52 C53 H53 119.1 . .
C57 C53 H53 119.1 . .
C52 C54 C55 122.9(8) . .
C52 C54 H54 118.6 . .
C55 C54 H54 118.6 . .
C56 C55 C54 121.0(8) . .
C56 C55 H55 119.5 . .
C54 C55 H55 119.5 . .
C57 C56 C55 118.5(7) . .
C57 C56 H56 120.8 . .
C55 C56 H56 120.8 . .
C56 C57 C53 120.4(8) . .
C56 C57 H57 119.8 . .
C53 C57 H57 119.8 . .
O13 N1 O1 121.4(4) . .
O13 N1 O2 121.3(4) . .
O1 N1 O2 117.2(3) . .
O5 N2 O4 121.3(4) . .
O5 N2 O12 122.3(4) . .
O4 N2 O12 116.3(3) . .
O15 N3 O7 121.2(4) . .
O15 N3 O6 122.1(3) . .
O7 N3 O6 116.7(3) . .
C28 N4 C29 125.4(6) . .
C28 N4 C37 118.0(6) . .
C29 N4 C37 116.4(5) . .
C1 N5 C8 125.2(3) . .
C1 N5 H5 117.4 . .
C8 N5 H5 117.4 . .
C48 N6 C50 115.2(4) . .
C48 N6 C49 112.2(4) . .
C50 N6 C49 115.8(3) . .
C11 N7 C17 125.1(3) . .
C11 N7 H7 117.4 . .
C17 N7 H7 117.4 . .
N1 O1 Pr1 97.6(2) . .
N1 O2 Pr1 95.3(2) . .
C28 O3 Pr1 136.3(4) . .
N2 O4 Pr1 96.2(2) . .
N3 O6 Pr1 96.2(2) . .
N3 O7 Pr1 96.9(2) . .
C11 O9 Pr1 174.1(2) . 3_665
C1 O10 Pr1 178.9(2) . .
N2 O12 Pr1 97.0(2) . .
C4 O14 C7 119.2(3) . .
C46 O16 C51 121.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O9 2.366(2) 3_665
Pr1 O10 2.383(2) .
Pr1 O3 2.412(2) .
Pr1 O12 2.533(3) .
Pr1 O1 2.536(3) .
Pr1 O4 2.553(3) .
Pr1 O7 2.563(3) .
Pr1 O6 2.574(3) .
Pr1 O2 2.582(3) .
C1 O10 1.249(4) .
C1 N5 1.318(4) .
C1 C2 1.488(4) .
C2 C3 1.387(4) .
C2 C4 1.413(4) .
C3 C19 1.377(4) .
C3 H3 0.9300 .
C4 O14 1.357(4) .
C4 C5 1.391(4) .
C5 C18 1.370(5) .
C5 H5A 0.9300 .
C7 O14 1.434(4) .
C7 C50 1.507(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N5 1.461(4) .
C8 C9 1.518(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C20 1.372(7) .
C9 C24 1.379(6) .
C11 O9 1.251(4) .
C11 N7 1.308(4) .
C11 C12 1.496(5) .
C12 C13 1.396(5) .
C12 C46 1.401(5) .
C13 C25 1.375(6) .
C13 H13 0.9300 .
C17 N7 1.460(5) .
C17 C32 1.509(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.380(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.372(7) .
C20 H20 0.9300 .
C21 C22 1.381(10) .
C21 H21 0.9300 .
C22 C23 1.336(10) .
C22 H22 0.9300 .
C23 C24 1.375(8) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.358(8) .
C25 H25 0.9300 .
C26 C27 1.368(8) .
C26 H26 0.9300 .
C27 C46 1.413(7) .
C27 H27 0.9300 .
C28 O3 1.189(7) .
C28 N4 1.330(6) .
C28 H28 0.9300 .
C29 N4 1.382(7) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C31 C32 1.377(5) .
C31 C34 1.385(6) .
C31 H31 0.9300 .
C32 C33 1.378(5) .
C33 C35 1.365(6) .
C33 H33 0.9300 .
C34 C36 1.371(7) .
C34 H34 0.9300 .
C35 C36 1.365(6) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 N4 1.452(8) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C46 O16 1.348(6) .
C48 C51 1.269(6) .
C48 N6 1.430(5) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 N6 1.459(5) .
C49 C52 1.505(7) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 N6 1.451(5) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 O16 1.445(5) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C54 1.364(7) .
C52 C53 1.379(8) .
C53 C57 1.398(8) .
C53 H53 0.9300 .
C54 C55 1.370(9) .
C54 H54 0.9300 .
C55 C56 1.351(11) .
C55 H55 0.9300 .
C56 C57 1.348(10) .
C56 H56 0.9300 .
C57 H57 0.9300 .
N1 O13 1.220(4) .
N1 O1 1.259(4) .
N1 O2 1.261(4) .
N2 O5 1.212(4) .
N2 O4 1.260(4) .
N2 O12 1.267(4) .
N3 O15 1.219(4) .
N3 O7 1.260(4) .
N3 O6 1.266(4) .
N5 H5 0.8600 .
N7 H7 0.8600 .
O9 Pr1 2.366(2) 3_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O10 C1 C2 C3 13.0(5) . .
N5 C1 C2 C3 -166.2(3) . .
O10 C1 C2 C4 -164.3(3) . .
N5 C1 C2 C4 16.5(5) . .
C4 C2 C3 C19 -1.0(5) . .
C1 C2 C3 C19 -178.4(3) . .
C3 C2 C4 O14 -178.3(3) . .
C1 C2 C4 O14 -1.1(5) . .
C3 C2 C4 C5 1.1(5) . .
C1 C2 C4 C5 178.4(3) . .
O14 C4 C5 C18 178.3(3) . .
C2 C4 C5 C18 -1.1(5) . .
N5 C8 C9 C20 -55.6(5) . .
N5 C8 C9 C24 127.5(4) . .
O9 C11 C12 C13 -9.2(5) . .
N7 C11 C12 C13 169.6(3) . .
O9 C11 C12 C46 169.9(3) . .
N7 C11 C12 C46 -11.3(5) . .
C46 C12 C13 C25 0.4(6) . .
C11 C12 C13 C25 179.5(4) . .
C4 C5 C18 C19 0.9(6) . .
C2 C3 C19 C18 0.8(5) . .
C5 C18 C19 C3 -0.7(6) . .
C24 C9 C20 C21 0.8(7) . .
C8 C9 C20 C21 -176.2(4) . .
C9 C20 C21 C22 1.7(9) . .
C20 C21 C22 C23 -3.6(11) . .
C21 C22 C23 C24 3.0(12) . .
C22 C23 C24 C9 -0.5(11) . .
C20 C9 C24 C23 -1.4(8) . .
C8 C9 C24 C23 175.6(5) . .
C12 C13 C25 C26 -0.7(7) . .
C13 C25 C26 C27 0.5(8) . .
C25 C26 C27 C46 -0.1(8) . .
C34 C31 C32 C33 0.4(6) . .
C34 C31 C32 C17 178.8(4) . .
N7 C17 C32 C31 118.5(4) . .
N7 C17 C32 C33 -63.0(5) . .
C31 C32 C33 C35 -1.2(6) . .
C17 C32 C33 C35 -179.7(4) . .
C32 C31 C34 C36 0.0(7) . .
C32 C33 C35 C36 1.7(7) . .
C33 C35 C36 C34 -1.3(7) . .
C31 C34 C36 C35 0.5(7) . .
C13 C12 C46 O16 179.3(3) . .
C11 C12 C46 O16 0.3(5) . .
C13 C12 C46 C27 0.0(5) . .
C11 C12 C46 C27 -179.0(3) . .
C26 C27 C46 O16 -179.4(4) . .
C26 C27 C46 C12 -0.2(7) . .
O14 C7 C50 N6 -176.7(3) . .
N6 C48 C51 O16 11.0(13) . .
N6 C49 C52 C54 113.3(5) . .
N6 C49 C52 C53 -67.5(7) . .
C54 C52 C53 C57 -0.7(9) . .
C49 C52 C53 C57 -179.9(5) . .
C53 C52 C54 C55 -0.7(9) . .
C49 C52 C54 C55 178.6(6) . .
C52 C54 C55 C56 1.2(13) . .
C54 C55 C56 C57 -0.3(14) . .
C55 C56 C57 C53 -1.0(12) . .
C52 C53 C57 C56 1.5(11) . .
O3 C28 N4 C29 2.5(8) . .
O3 C28 N4 C37 177.3(6) . .
O10 C1 N5 C8 6.3(5) . .
C2 C1 N5 C8 -174.5(3) . .
C9 C8 N5 C1 98.1(4) . .
C51 C48 N6 C50 99.3(9) . .
C51 C48 N6 C49 -125.4(8) . .
C7 C50 N6 C48 -85.5(4) . .
C7 C50 N6 C49 140.8(4) . .
C52 C49 N6 C48 -55.0(6) . .
C52 C49 N6 C50 80.0(5) . .
O9 C11 N7 C17 -3.0(6) . .
C12 C11 N7 C17 178.2(4) . .
C32 C17 N7 C11 131.4(4) . .
O13 N1 O1 Pr1 -174.9(3) . .
O2 N1 O1 Pr1 4.9(3) . .
O9 Pr1 O1 N1 -82.0(2) 3_665 .
O10 Pr1 O1 N1 -6.1(2) . .
O3 Pr1 O1 N1 72.3(2) . .
O12 Pr1 O1 N1 -150.2(2) . .
O4 Pr1 O1 N1 111.7(2) . .
O7 Pr1 O1 N1 -158.4(2) . .
O6 Pr1 O1 N1 149.5(2) . .
O2 Pr1 O1 N1 -2.76(18) . .
O13 N1 O2 Pr1 175.0(3) . .
O1 N1 O2 Pr1 -4.7(3) . .
O9 Pr1 O2 N1 98.1(2) 3_665 .
O10 Pr1 O2 N1 180.0(2) . .
O3 Pr1 O2 N1 -88.6(2) . .
O12 Pr1 O2 N1 145.6(2) . .
O1 Pr1 O2 N1 2.75(18) . .
O4 Pr1 O2 N1 -127.3(2) . .
O7 Pr1 O2 N1 28.5(2) . .
O6 Pr1 O2 N1 -27.5(2) . .
N4 C28 O3 Pr1 -176.7(3) . .
O9 Pr1 O3 C28 172.2(4) 3_665 .
O10 Pr1 O3 C28 -124.9(5) . .
O12 Pr1 O3 C28 -48.0(5) . .
O1 Pr1 O3 C28 107.5(5) . .
O4 Pr1 O3 C28 -49.3(5) . .
O7 Pr1 O3 C28 48.1(5) . .
O6 Pr1 O3 C28 31.7(5) . .
O2 Pr1 O3 C28 158.3(5) . .
O5 N2 O4 Pr1 173.2(4) . .
O12 N2 O4 Pr1 -7.3(4) . .
O9 Pr1 O4 N2 -20.7(3) 3_665 .
O10 Pr1 O4 N2 -85.6(2) . .
O3 Pr1 O4 N2 -177.2(3) . .
O12 Pr1 O4 N2 4.3(2) . .
O1 Pr1 O4 N2 142.0(2) . .
O7 Pr1 O4 N2 63.8(3) . .
O6 Pr1 O4 N2 104.9(3) . .
O2 Pr1 O4 N2 -138.6(2) . .
O15 N3 O6 Pr1 -170.6(3) . .
O7 N3 O6 Pr1 8.2(3) . .
O9 Pr1 O6 N3 -1.2(3) 3_665 .
O10 Pr1 O6 N3 -149.3(2) . .
O3 Pr1 O6 N3 156.8(2) . .
O12 Pr1 O6 N3 -79.5(2) . .
O1 Pr1 O6 N3 73.7(2) . .
O4 Pr1 O6 N3 -128.3(2) . .
O7 Pr1 O6 N3 -4.7(2) . .
O2 Pr1 O6 N3 97.3(2) . .
O15 N3 O7 Pr1 170.6(3) . .
O6 N3 O7 Pr1 -8.3(3) . .
O9 Pr1 O7 N3 -172.3(2) 3_665 .
O10 Pr1 O7 N3 149.6(2) . .
O3 Pr1 O7 N3 -16.3(3) . .
O12 Pr1 O7 N3 104.5(2) . .
O1 Pr1 O7 N3 -79.9(2) . .
O4 Pr1 O7 N3 62.1(2) . .
O6 Pr1 O7 N3 4.8(2) . .
O2 Pr1 O7 N3 -100.4(2) . .
N7 C11 O9 Pr1 -104(2) . 3_665
C12 C11 O9 Pr1 75(2) . 3_665
N5 C1 O10 Pr1 -100(11) . .
C2 C1 O10 Pr1 81(11) . .
O9 Pr1 O10 C1 -138(11) 3_665 .
O3 Pr1 O10 C1 68(11) . .
O12 Pr1 O10 C1 -55(11) . .
O1 Pr1 O10 C1 143(11) . .
O4 Pr1 O10 C1 -5(11) . .
O7 Pr1 O10 C1 -100(11) . .
O6 Pr1 O10 C1 17(11) . .
O2 Pr1 O10 C1 140(11) . .
O5 N2 O12 Pr1 -173.1(4) . .
O4 N2 O12 Pr1 7.3(4) . .
O9 Pr1 O12 N2 155.9(2) 3_665 .
O10 Pr1 O12 N2 74.6(2) . .
O3 Pr1 O12 N2 -5.8(3) . .
O1 Pr1 O12 N2 -134.0(2) . .
O4 Pr1 O12 N2 -4.2(2) . .
O7 Pr1 O12 N2 -126.1(2) . .
O6 Pr1 O12 N2 -77.6(2) . .
O2 Pr1 O12 N2 108.5(3) . .
C5 C4 O14 C7 -4.6(5) . .
C2 C4 O14 C7 174.8(3) . .
C50 C7 O14 C4 -167.9(3) . .
C12 C46 O16 C51 164.3(4) . .
C27 C46 O16 C51 -16.4(6) . .
C48 C51 O16 C46 -117.8(8) . .
