#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:14:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179445 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/42/4334261.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_4334261
loop_
_publ_author_name
'Daniel M. Whittaker'
'Tamara L. Griffiths'
'Madeleine Helliwell'
'Adam N. Swinburne'
'Louise S. Natrajan'
'Frank W. Lewis'
'Laurence M. Harwood'
'Stephen A. Parry'
'Clint A. Sharrad'
_publ_contact_author_address
;
Centre for Radiochemistry Research
School of Chemistry
University of Manchester
Oxford Road
Manchester
M13 9PL
;
_publ_contact_author_email       daniel.whittaker@postgrad.manchester.ac.uk
_publ_contact_author_name        'Daniel Whittaker'
_publ_contact_author_phone       +441612751405
_publ_section_title
;
 Lanthanide Speciation in Potential SANEX and GANEX Actinide/Lanthanide
 Separations Using Tetra-N-Donor Extractants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3429
_journal_page_last               3444
_journal_paper_doi               10.1021/ic301599y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'2(C64 H74 N17 O3 Pr), N6 O18 Pr, 6(C2 H3 N), N O3'
_chemical_formula_sum            'C140 H166 N47 O27 Pr3'
_chemical_formula_weight         3361.93
_chemical_name_systematic        '[Pr(CyMe4-BTBP)2(NO3)]2[Pr(NO3)6](NO3).6CH3CN'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-04-26
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.609(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.604(2)
_cell_length_b                   28.1161(19)
_cell_length_c                   17.7385(14)
_cell_measurement_reflns_used    4326
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.9736
_cell_measurement_theta_min      2.8809
_cell_volume                     7935.5(13)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.

L. J. Farrugia, ORTEP-3 for Windows - a version of ORTEP-III 
with a Graphical User Interface (GUI). J. Appl. Crystallogr. (1997). 30, 565.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details
;
  1 omega  -50.00   32.40   0.8000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.0746   77.0000  -90.0000 103

  2 omega  -14.00   39.60   0.8000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4808   77.0000  120.0000 67

  3 omega    1.00  120.20   0.8000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4808   77.0000 -150.0000 149

  4 omega   -3.00   90.60   0.8000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4808   77.0000    0.0000 117
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0212965000
_diffrn_orient_matrix_UB_12      0.0062670000
_diffrn_orient_matrix_UB_13      -0.0279699000
_diffrn_orient_matrix_UB_21      -0.0391456000
_diffrn_orient_matrix_UB_22      0.0020280000
_diffrn_orient_matrix_UB_23      -0.0294058000
_diffrn_orient_matrix_UB_31      -0.0020930000
_diffrn_orient_matrix_UB_32      0.0243566000
_diffrn_orient_matrix_UB_33      0.0096420000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.2168
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17453
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'Enhance (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.358
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         17454
_refine_ls_number_restraints     1087
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1010P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2209
_reflns_number_gt                9137
_reflns_number_total             17454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301599y_si_002_07.cif
_cod_data_source_block           complex7
_cod_original_cell_volume        7935.4(13)
_cod_database_code               4334261
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.31263(4) 0.25261(2) 0.31950(4) 0.01844(15) Uani 1 1 d U A .
Pr2 Pr 0.0000 0.0000 0.5000 0.0238(2) Uani 1 2 d SU . .
O1 O 0.3901(6) 0.2252(3) 0.4622(5) 0.0342(17) Uani 1 1 d U . .
O2 O 0.4610(5) 0.2747(3) 0.4136(5) 0.0314(16) Uani 1 1 d U . .
O3 O 0.5217(5) 0.2437(4) 0.5305(5) 0.047(2) Uani 1 1 d U . .
O4 O -0.0820(6) 0.0798(3) 0.4963(5) 0.0286(16) Uani 1 1 d U . .
O5 O 0.0512(6) 0.0886(3) 0.5034(5) 0.036(2) Uani 1 1 d U . .
O6 O -0.0244(6) 0.1502(3) 0.5182(6) 0.046(2) Uani 1 1 d U . .
O7 O 0.1323(5) 0.0118(3) 0.4489(5) 0.0310(16) Uani 1 1 d U . .
O8 O 0.1578(5) 0.0100(3) 0.5771(5) 0.0354(18) Uani 1 1 d U . .
O9 O 0.2578(6) 0.0278(4) 0.5266(7) 0.060(3) Uani 1 1 d U . .
O10 O -0.0295(5) 0.0352(2) 0.3560(5) 0.0286(16) Uani 1 1 d U . .
O11 O -0.0182(5) -0.0416(2) 0.3665(5) 0.0254(17) Uani 1 1 d U . .
O12 O -0.0282(6) -0.0075(3) 0.2516(5) 0.045(3) Uani 1 1 d U . .
N1 N 0.0987(6) 0.2735(3) 0.2586(6) 0.025(2) Uani 1 1 d U . .
N2 N 0.1662(6) 0.2933(3) 0.2491(5) 0.0217(16) Uani 1 1 d U . .
N3 N 0.0883(6) 0.3571(3) 0.1790(6) 0.023(2) Uani 1 1 d U . .
N4 N 0.3094(6) 0.3261(3) 0.2255(6) 0.0209(16) Uani 1 1 d U . .
N5 N 0.4404(6) 0.2641(3) 0.2584(5) 0.0196(15) Uani 1 1 d U . .
N6 N 0.4077(6) 0.1800(3) 0.3153(6) 0.0238(17) Uani 1 1 d U . .
N7 N 0.3846(6) 0.1356(3) 0.3286(6) 0.025(2) Uani 1 1 d U . .
N8 N 0.5453(6) 0.1524(3) 0.3257(6) 0.026(2) Uani 1 1 d U . .
N9 N 0.2872(7) 0.2355(3) 0.1210(6) 0.031(2) Uani 1 1 d U A 1
N10 N 0.2643(6) 0.2154(3) 0.1809(5) 0.0215(16) Uani 1 1 d U . .
N11 N 0.2052(6) 0.1510(3) 0.1006(6) 0.025(2) Uani 1 1 d U . .
N12 N 0.2048(6) 0.1809(3) 0.2957(6) 0.0206(16) Uani 1 1 d U . .
N13 N 0.2185(6) 0.2414(3) 0.4186(5) 0.0207(16) Uani 1 1 d U . .
N14 N 0.2960(7) 0.3240(3) 0.4068(6) 0.0264(17) Uani 1 1 d U . .
N15 N 0.3263(6) 0.3656(3) 0.3935(6) 0.025(2) Uani 1 1 d U A .
N16 N 0.2758(7) 0.3506(3) 0.5263(6) 0.025(2) Uani 1 1 d U . .
N17 N 0.4570(7) 0.2454(5) 0.4714(6) 0.040(3) Uani 1 1 d U . .
N18 N -0.0180(7) 0.1064(3) 0.5072(6) 0.028(2) Uani 1 1 d U . .
N19 N 0.1861(7) 0.0170(3) 0.5176(7) 0.032(2) Uani 1 1 d U . .
N20 N -0.0260(6) -0.0049(3) 0.3221(6) 0.024(2) Uani 1 1 d U . .
N22 N -0.2538(7) 0.1862(4) 0.2388(8) 0.045(3) Uani 1 1 d U . .
N23 N 0.1825(13) 0.1236(7) 0.6821(15) 0.150(9) Uani 1 1 d U . .
N24 N 0.4231(9) 0.1368(5) 0.1486(8) 0.058(4) Uani 1 1 d U . .
C1 C -0.1292(8) 0.2998(4) 0.2166(8) 0.032(3) Uani 1 1 d U . .
H1A H -0.1251 0.3218 0.2611 0.039 Uiso 1 1 calc R . .
H1B H -0.1800 0.2800 0.2099 0.039 Uiso 1 1 calc R . .
C2 C -0.1376(8) 0.3287(5) 0.1417(7) 0.033(3) Uani 1 1 d U . .
H2A H -0.1904 0.3472 0.1293 0.040 Uiso 1 1 calc R . .
H2B H -0.1410 0.3066 0.0974 0.040 Uiso 1 1 calc R . .
C3 C -0.0612(8) 0.3637(4) 0.1502(7) 0.028(2) Uani 1 1 d U . .
C4 C 0.0192(8) 0.3377(4) 0.1853(7) 0.027(2) Uani 1 1 d U . .
C5 C 0.0228(7) 0.2942(4) 0.2257(7) 0.022(2) Uani 1 1 d U . .
C6 C -0.0516(8) 0.2680(4) 0.2353(7) 0.025(2) Uani 1 1 d U . .
C7 C -0.0364(8) 0.2500(5) 0.3201(7) 0.036(3) Uani 1 1 d U . .
H7A H -0.0860 0.2327 0.3245 0.054 Uiso 1 1 calc R . .
H7B H -0.0258 0.2772 0.3563 0.054 Uiso 1 1 calc R . .
H7C H 0.0125 0.2288 0.3337 0.054 Uiso 1 1 calc R . .
C8 C -0.0696(8) 0.2252(4) 0.1797(7) 0.029(3) Uani 1 1 d U . .
H8A H -0.1184 0.2078 0.1861 0.043 Uiso 1 1 calc R . .
H8B H -0.0206 0.2041 0.1921 0.043 Uiso 1 1 calc R . .
H8C H -0.0815 0.2363 0.1252 0.043 Uiso 1 1 calc R . .
C9 C -0.0657(8) 0.4039(4) 0.2061(8) 0.038(3) Uani 1 1 d U . .
H9A H -0.1172 0.4223 0.1841 0.056 Uiso 1 1 calc R . .
H9B H -0.0167 0.4247 0.2132 0.056 Uiso 1 1 calc R . .
H9C H -0.0662 0.3906 0.2571 0.056 Uiso 1 1 calc R . .
C10 C -0.0645(8) 0.3836(4) 0.0687(7) 0.032(3) Uani 1 1 d U . .
H10A H -0.1178 0.4004 0.0469 0.048 Uiso 1 1 calc R . .
H10B H -0.0602 0.3574 0.0336 0.048 Uiso 1 1 calc R . .
H10C H -0.0177 0.4057 0.0737 0.048 Uiso 1 1 calc R . .
C11 C 0.1627(8) 0.3327(4) 0.2105(7) 0.020(2) Uani 1 1 d U . .
C12 C 0.2382(7) 0.3529(4) 0.2017(7) 0.022(2) Uani 1 1 d U . .
C13 C 0.2409(8) 0.3970(4) 0.1655(7) 0.024(3) Uani 1 1 d U . .
H13 H 0.1919 0.4163 0.1506 0.029 Uiso 1 1 calc R . .
C14 C 0.3142(8) 0.4127(4) 0.1512(7) 0.025(2) Uani 1 1 d U . .
H14 H 0.3164 0.4429 0.1279 0.030 Uiso 1 1 calc R . .
C15 C 0.3845(8) 0.3834(4) 0.1718(7) 0.024(2) Uani 1 1 d U . .
H15 H 0.4349 0.3924 0.1604 0.029 Uiso 1 1 calc R . .
C16 C 0.3793(7) 0.3404(4) 0.2095(6) 0.017(2) Uani 1 1 d U . .
C17 C 0.4514(7) 0.3068(4) 0.2267(6) 0.020(2) Uani 1 1 d U . .
C18 C 0.5261(8) 0.3161(4) 0.2134(7) 0.024(2) Uani 1 1 d U . .
H18 H 0.5346 0.3466 0.1939 0.029 Uiso 1 1 calc R . .
C19 C 0.5899(8) 0.2835(4) 0.2268(8) 0.031(3) Uani 1 1 d U . .
H19 H 0.6402 0.2897 0.2131 0.037 Uiso 1 1 calc R . .
C20 C 0.5770(7) 0.2413(4) 0.2612(7) 0.023(2) Uani 1 1 d U . .
H20 H 0.6212 0.2186 0.2762 0.027 Uiso 1 1 calc R . .
C21 C 0.5009(8) 0.2317(4) 0.2738(7) 0.023(2) Uani 1 1 d U . .
C22 C 0.4843(8) 0.1851(4) 0.3053(7) 0.025(2) Uani 1 1 d U . .
C23 C 0.4403(8) 0.0996(4) 0.3392(7) 0.024(2) Uani 1 1 d U . .
C24 C 0.5264(8) 0.1105(4) 0.3442(7) 0.026(2) Uani 1 1 d U . .
C25 C 0.5955(9) 0.0747(4) 0.3769(8) 0.034(3) Uani 1 1 d U . .
C26 C 0.5597(8) 0.0245(4) 0.3684(9) 0.043(3) Uani 1 1 d U . .
H26A H 0.5508 0.0139 0.3134 0.052 Uiso 1 1 calc R . .
H26B H 0.6018 0.0030 0.4027 0.052 Uiso 1 1 calc R . .
C27 C 0.4812(9) 0.0196(4) 0.3883(9) 0.046(3) Uani 1 1 d U . .
C28 C 0.4081(8) 0.0500(4) 0.3400(7) 0.029(2) Uani 1 1 d U . .
C29 C 0.3330(9) 0.0469(4) 0.3752(10) 0.049(4) Uani 1 1 d U . .
H29A H 0.3145 0.0138 0.3745 0.074 Uiso 1 1 calc R . .
H29B H 0.2866 0.0665 0.3437 0.074 Uiso 1 1 calc R . .
H29C H 0.3503 0.0587 0.4295 0.074 Uiso 1 1 calc R . .
C30 C 0.3805(10) 0.0341(5) 0.2529(8) 0.056(4) Uani 1 1 d U . .
H30A H 0.3588 0.0015 0.2492 0.084 Uiso 1 1 calc R . .
H30B H 0.4288 0.0353 0.2315 0.084 Uiso 1 1 calc R . .
H30C H 0.3363 0.0554 0.2226 0.084 Uiso 1 1 calc R . .
C31 C 0.6350(10) 0.0875(5) 0.4627(8) 0.056(4) Uani 1 1 d U . .
H31A H 0.6578 0.1198 0.4664 0.084 Uiso 1 1 calc R . .
H31B H 0.6805 0.0650 0.4862 0.084 Uiso 1 1 calc R . .
H31C H 0.5923 0.0858 0.4910 0.084 Uiso 1 1 calc R . .
C32 C 0.6638(10) 0.0793(5) 0.3371(10) 0.061(4) Uani 1 1 d U . .
H32A H 0.6413 0.0710 0.2814 0.092 Uiso 1 1 calc R . .
H32B H 0.7101 0.0578 0.3622 0.092 Uiso 1 1 calc R . .
H32C H 0.6844 0.1121 0.3418 0.092 Uiso 1 1 calc R . .
C33 C 0.2682(10) 0.2159(5) -0.0859(8) 0.051(4) Uani 1 1 d U . .
H33A H 0.2104 0.2274 -0.1110 0.061 Uiso 1 1 calc R . .
H33B H 0.3028 0.2261 -0.1202 0.061 Uiso 1 1 calc R . .
C34 C 0.2654(15) 0.1668(6) -0.0881(9) 0.094(6) Uani 1 1 d U A .
H34A H 0.3238 0.1546 -0.0717 0.112 Uiso 1 1 calc R . .
H34B H 0.2398 0.1567 -0.1432 0.112 Uiso 1 1 calc R . .
C35 C 0.2150(11) 0.1422(5) -0.0347(9) 0.050(3) Uani 1 1 d U . .
C36 C 0.2352(8) 0.1691(4) 0.0393(7) 0.030(3) Uani 1 1 d U A .
C37 C 0.2723(8) 0.2141(4) 0.0527(7) 0.028(2) Uani 1 1 d U . .
C38 C 0.2997(9) 0.2420(4) -0.0108(8) 0.034(3) Uani 1 1 d U A .
C39 C 0.3937(9) 0.2451(5) 0.0141(8) 0.042(3) Uani 1 1 d U . .
H39A H 0.4177 0.2130 0.0200 0.064 Uiso 1 1 calc R A .
H39B H 0.4127 0.2620 0.0644 0.064 Uiso 1 1 calc R . .
H39C H 0.4123 0.2625 -0.0259 0.064 Uiso 1 1 calc R . .
C40 C 0.2653(10) 0.2918(5) -0.0180(10) 0.065(5) Uani 1 1 d U . .
H40A H 0.2867 0.3083 0.0325 0.098 Uiso 1 1 calc R A .
H40B H 0.2038 0.2907 -0.0324 0.098 Uiso 1 1 calc R . .
H40C H 0.2829 0.3089 -0.0587 0.098 Uiso 1 1 calc R . .
C41 C 0.2588(11) 0.0924(5) -0.0152(9) 0.066(5) Uani 1 1 d U A .
H41A H 0.3195 0.0969 0.0073 0.099 Uiso 1 1 calc R . .
H41B H 0.2482 0.0736 -0.0635 0.099 Uiso 1 1 calc R . .
H41C H 0.2362 0.0758 0.0228 0.099 Uiso 1 1 calc R . .
C42 C 0.1241(13) 0.1354(9) -0.0675(14) 0.131(8) Uani 1 1 d U A .
H42A H 0.1127 0.1182 -0.1176 0.196 Uiso 1 1 calc R . .
H42B H 0.0961 0.1664 -0.0763 0.196 Uiso 1 1 calc R . .
H42C H 0.1027 0.1169 -0.0305 0.196 Uiso 1 1 calc R . .
C43 C 0.2236(8) 0.1733(4) 0.1666(7) 0.022(2) Uani 1 1 d U A .
C44 C 0.1915(7) 0.1554(4) 0.2293(7) 0.021(2) Uani 1 1 d U A .
C45 C 0.1451(7) 0.1126(4) 0.2197(8) 0.025(2) Uani 1 1 d U . .
H45 H 0.1352 0.0944 0.1729 0.030 Uiso 1 1 calc R A .
C46 C 0.1146(7) 0.0982(4) 0.2806(7) 0.025(3) Uani 1 1 d U A .
H46 H 0.0837 0.0694 0.2750 0.030 Uiso 1 1 calc R . .
C47 C 0.1269(7) 0.1234(4) 0.3479(7) 0.027(3) Uani 1 1 d U . .
H47 H 0.1062 0.1124 0.3896 0.032 Uiso 1 1 calc R A .
C48 C 0.1717(7) 0.1668(4) 0.3539(7) 0.019(2) Uani 1 1 d U A .
C49 C 0.1826(7) 0.1991(4) 0.4218(7) 0.020(2) Uani 1 1 d U A .
C50 C 0.1510(8) 0.1885(4) 0.4844(7) 0.027(3) Uani 1 1 d U . .
H50 H 0.1243 0.1587 0.4858 0.032 Uiso 1 1 calc R A .
C51 C 0.1580(9) 0.2204(5) 0.5436(8) 0.041(3) Uani 1 1 d U A .
H51 H 0.1375 0.2129 0.5870 0.049 Uiso 1 1 calc R . .
C52 C 0.1951(8) 0.2638(4) 0.5399(7) 0.026(3) Uani 1 1 d U . .
H52 H 0.1992 0.2871 0.5795 0.031 Uiso 1 1 calc R A .
C53 C 0.2272(8) 0.2725(4) 0.4750(7) 0.025(2) Uani 1 1 d U A .
C54 C 0.2680(7) 0.3181(4) 0.4681(7) 0.021(2) Uani 1 1 d U A .
C55 C 0.3315(8) 0.4003(4) 0.4446(7) 0.025(2) Uani 1 1 d U . .
C56 C 0.3088(7) 0.3929(4) 0.5146(7) 0.022(2) Uani 1 1 d U A .
C57 C 0.3273(9) 0.4275(4) 0.5806(8) 0.033(3) Uani 1 1 d U . .
C58 C 0.3369(9) 0.4778(4) 0.5520(8) 0.037(3) Uani 1 1 d U A .
H58A H 0.3612 0.4986 0.5979 0.044 Uiso 1 1 calc R . .
H58B H 0.2808 0.4905 0.5237 0.044 Uiso 1 1 calc R . .
C59 C 0.3935(8) 0.4790(4) 0.4972(7) 0.032(3) Uani 1 1 d U . .
H59A H 0.4506 0.4682 0.5269 0.039 Uiso 1 1 calc R A .
H59B H 0.3981 0.5123 0.4806 0.039 Uiso 1 1 calc R . .
C60 C 0.3616(9) 0.4479(4) 0.4237(8) 0.032(2) Uani 1 1 d U A .
C61 C 0.4282(9) 0.4435(5) 0.3837(8) 0.047(3) Uani 1 1 d U . .
H61A H 0.4080 0.4237 0.3366 0.070 Uiso 1 1 calc R A .
H61B H 0.4782 0.4289 0.4195 0.070 Uiso 1 1 calc R . .
H61C H 0.4426 0.4752 0.3683 0.070 Uiso 1 1 calc R . .
C62 C 0.2879(9) 0.4723(4) 0.3647(8) 0.050(4) Uani 1 1 d U . .
H62A H 0.2414 0.4761 0.3879 0.075 Uiso 1 1 calc R A .
H62B H 0.2694 0.4529 0.3169 0.075 Uiso 1 1 calc R . .
H62C H 0.3057 0.5037 0.3512 0.075 Uiso 1 1 calc R . .
C63 C 0.4067(10) 0.4098(5) 0.6417(8) 0.051(4) Uani 1 1 d U A .
H63A H 0.3973 0.3775 0.6582 0.076 Uiso 1 1 calc R . .
H63B H 0.4200 0.4310 0.6875 0.076 Uiso 1 1 calc R . .
H63C H 0.4537 0.4096 0.6186 0.076 Uiso 1 1 calc R . .
C64 C 0.2588(10) 0.4270(5) 0.6235(9) 0.057(4) Uani 1 1 d U A .
H64A H 0.2524 0.3946 0.6414 0.086 Uiso 1 1 calc R . .
H64B H 0.2054 0.4377 0.5875 0.086 Uiso 1 1 calc R . .
H64C H 0.2750 0.4484 0.6690 0.086 Uiso 1 1 calc R . .
C65 C -0.2035(8) 0.1608(4) 0.2766(8) 0.033(3) Uani 1 1 d U . .
C66 C -0.1402(9) 0.1295(4) 0.3262(8) 0.046(4) Uani 1 1 d U . .
H66A H -0.1558 0.1217 0.3740 0.069 Uiso 1 1 calc R . .
H66B H -0.0855 0.1454 0.3404 0.069 Uiso 1 1 calc R . .
H66C H -0.1369 0.1001 0.2974 0.069 Uiso 1 1 calc R . .
C67 C 0.2127(12) 0.0879(6) 0.7172(13) 0.075(6) Uani 1 1 d U . .
C68 C 0.2329(12) 0.0459(7) 0.7474(12) 0.094(7) Uani 1 1 d U . .
H68A H 0.2855 0.0478 0.7901 0.141 Uiso 1 1 calc R . .
H68B H 0.2403 0.0242 0.7066 0.141 Uiso 1 1 calc R . .
H68C H 0.1881 0.0339 0.7682 0.141 Uiso 1 1 calc R . .
C69 C 0.4784(12) 0.1354(7) 0.1248(9) 0.064(5) Uani 1 1 d U . .
C70 C 0.5559(13) 0.1396(11) 0.1044(13) 0.152(11) Uani 1 1 d U . .
H70A H 0.5767 0.1723 0.1135 0.228 Uiso 1 1 calc R . .
H70B H 0.5462 0.1314 0.0487 0.228 Uiso 1 1 calc R . .
H70C H 0.5976 0.1178 0.1369 0.228 Uiso 1 1 calc R . .
N21 N 0.0808(12) 0.3924(7) 0.4039(12) 0.043(5) Uani 0.50 1 d PDU . .
O13 O 0.1118(12) 0.3659(7) 0.3735(12) 0.080(7) Uani 0.50 1 d PDU . .
O14 O 0.1132(13) 0.4285(7) 0.4261(15) 0.090(7) Uani 0.50 1 d PDU . .
O15 O 0.0165(13) 0.3835(8) 0.4172(14) 0.084(7) Uani 0.50 1 d PDU . .
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 Pr1 O2 48.6(3) . .
O1 Pr1 N2 135.7(3) . .
O1 Pr1 N4 139.3(3) . .
O1 Pr1 N5 101.6(3) . .
O1 Pr1 N12 93.1(3) . .
O1 Pr1 N13 63.1(3) . .
O2 Pr1 N2 139.8(3) . .
O2 Pr1 N4 93.6(3) . .
O2 Pr1 N5 61.2(3) . .
O2 Pr1 N12 138.6(3) . .
O2 Pr1 N13 103.2(3) . .
N2 Pr1 N5 119.0(3) . .
N2 Pr1 N13 74.5(3) . .
N4 Pr1 N2 61.0(3) . .
N4 Pr1 N5 61.6(3) . .
N4 Pr1 N12 127.1(3) . .
N4 Pr1 N13 126.4(3) . .
N5 Pr1 N13 164.0(3) . .
N6 Pr1 O1 70.1(3) . .
N6 Pr1 O2 74.7(3) . .
N6 Pr1 N2 143.9(3) . .
N6 Pr1 N4 120.0(3) . .
N6 Pr1 N5 61.4(3) . .
N6 Pr1 N12 77.6(3) . .
N6 Pr1 N13 113.5(3) . .
N6 Pr1 N14 142.6(3) . .
N10 Pr1 O1 137.6(3) . .
N10 Pr1 O2 133.0(3) . .
N10 Pr1 N2 74.5(3) . .
N10 Pr1 N4 76.8(3) . .
N10 Pr1 N5 74.2(3) . .
N10 Pr1 N6 71.3(3) . .
N10 Pr1 N12 61.8(3) . .
N10 Pr1 N13 119.7(3) . .
N10 Pr1 N14 145.5(3) . .
N12 Pr1 N2 76.5(3) . .
N12 Pr1 N5 127.4(3) . .
N12 Pr1 N13 61.4(3) . .
N14 Pr1 O1 75.9(3) . .
N14 Pr1 O2 71.2(3) . .
N14 Pr1 N2 73.1(3) . .
N14 Pr1 N4 77.7(3) . .
N14 Pr1 N5 112.5(3) . .
N14 Pr1 N12 120.1(3) . .
N14 Pr1 N13 61.3(3) . .
O4 Pr2 O4 180.0(4) . 3_556
O4 Pr2 O5 130.6(3) 3_556 .
O4 Pr2 O5 49.4(3) 3_556 3_556
O4 Pr2 O5 130.6(3) . 3_556
O4 Pr2 O5 49.4(3) . .
O4 Pr2 O7 68.7(2) . 3_556
O4 Pr2 O7 111.3(2) 3_556 3_556
O4 Pr2 O7 68.7(2) 3_556 .
O4 Pr2 O7 111.3(2) . .
O4 Pr2 O10 72.8(2) . .
O4 Pr2 O10 107.2(2) 3_556 .
O4 Pr2 O10 107.2(2) . 3_556
O4 Pr2 O10 72.8(2) 3_556 3_556
O5 Pr2 O5 180.0 3_556 .
O5 Pr2 O10 111.2(2) 3_556 .
O5 Pr2 O10 68.8(2) . .
O5 Pr2 O10 68.8(2) 3_556 3_556
O5 Pr2 O10 111.2(2) . 3_556
O7 Pr2 O5 65.9(3) 3_556 3_556
O7 Pr2 O5 114.1(3) 3_556 .
O7 Pr2 O5 114.1(3) . 3_556
O7 Pr2 O5 65.9(3) . .
O7 Pr2 O7 179.998(1) 3_556 .
O7 Pr2 O10 115.9(3) . 3_556
O7 Pr2 O10 64.1(3) . .
O7 Pr2 O10 115.9(3) 3_556 .
O7 Pr2 O10 64.1(3) 3_556 3_556
O8 Pr2 O4 111.1(3) 3_556 3_556
O8 Pr2 O4 68.9(3) 3_556 .
O8 Pr2 O4 111.1(3) . .
O8 Pr2 O4 68.9(3) . 3_556
O8 Pr2 O5 112.7(3) . 3_556
O8 Pr2 O5 67.3(3) . .
O8 Pr2 O5 67.3(3) 3_556 3_556
O8 Pr2 O5 112.7(3) 3_556 .
O8 Pr2 O7 130.4(3) . 3_556
O8 Pr2 O7 130.4(3) 3_556 .
O8 Pr2 O7 49.6(3) 3_556 3_556
O8 Pr2 O7 49.6(3) . .
O8 Pr2 O8 179.998(1) . 3_556
O8 Pr2 O10 110.3(3) 3_556 3_556
O8 Pr2 O10 69.7(3) . 3_556
O8 Pr2 O10 110.3(3) . .
O8 Pr2 O10 69.7(3) 3_556 .
O10 Pr2 O10 179.998(1) . 3_556
O11 Pr2 O4 63.7(2) . 3_556
O11 Pr2 O4 63.7(2) 3_556 .
O11 Pr2 O4 116.3(2) . .
O11 Pr2 O4 116.3(2) 3_556 3_556
O11 Pr2 O5 113.8(2) . .
O11 Pr2 O5 66.2(2) 3_556 .
O11 Pr2 O5 66.2(2) . 3_556
O11 Pr2 O5 113.8(2) 3_556 3_556
O11 Pr2 O7 111.7(3) 3_556 .
O11 Pr2 O7 68.3(3) . .
O11 Pr2 O7 111.7(3) . 3_556
O11 Pr2 O7 68.3(3) 3_556 3_556
O11 Pr2 O8 68.4(3) 3_556 .
O11 Pr2 O8 111.6(3) . .
O11 Pr2 O8 111.6(3) 3_556 3_556
O11 Pr2 O8 68.4(3) . 3_556
O11 Pr2 O10 49.0(2) . .
O11 Pr2 O10 131.0(2) 3_556 .
O11 Pr2 O10 49.0(2) 3_556 3_556
O11 Pr2 O10 131.0(2) . 3_556
O11 Pr2 O11 180.0 3_556 .
N17 O1 Pr1 99.9(7) . .
N17 O2 Pr1 95.7(6) . .
N18 O4 Pr2 95.5(6) . .
N18 O5 Pr2 94.8(6) . .
N19 O7 Pr2 96.2(6) . .
N19 O8 Pr2 97.7(7) . .
N20 O10 Pr2 95.9(5) . .
N20 O11 Pr2 99.4(6) . .
N2 N1 C5 119.1(9) . .
N1 N2 Pr1 117.4(7) . .
C11 N2 Pr1 121.0(8) . .
C11 N2 N1 121.5(10) . .
C4 N3 C11 117.5(10) . .
C12 N4 Pr1 119.2(7) . .
C16 N4 Pr1 120.5(7) . .
C16 N4 C12 119.8(9) . .
C17 N5 Pr1 119.5(7) . .
C21 N5 Pr1 118.6(7) . .
C21 N5 C17 120.5(10) . .
N7 N6 Pr1 121.2(7) . .
C22 N6 Pr1 121.8(7) . .
C22 N6 N7 116.8(9) . .
N6 N7 C23 120.1(10) . .
C24 N8 C22 118.5(11) . .
C37 N9 N10 121.0(10) . .
N9 N10 Pr1 120.0(7) . .
C43 N10 Pr1 122.5(7) . .
C43 N10 N9 117.1(9) . .
C43 N11 C36 118.7(10) . .
C44 N12 Pr1 118.7(7) . .
C44 N12 C48 120.7(9) . .
C48 N12 Pr1 120.1(7) . .
C49 N13 Pr1 118.8(7) . .
C53 N13 Pr1 117.7(8) . .
C53 N13 C49 121.1(10) . .
N15 N14 Pr1 117.8(7) . .
C54 N14 Pr1 121.4(7) . .
C54 N14 N15 120.2(9) . .
C55 N15 N14 119.1(10) . .
C56 N16 C54 115.4(10) . .
O1 N17 O2 115.5(9) . .
O1 N17 O3 128.2(12) . .
O3 N17 O2 116.2(11) . .
O4 N18 Pr2 59.7(5) . .
O4 N18 O5 119.2(9) . .
O5 N18 Pr2 60.3(5) . .
O6 N18 Pr2 173.7(8) . .
O6 N18 O4 119.9(10) . .
O6 N18 O5 120.8(10) . .
O8 N19 O7 116.0(10) . .
O9 N19 O7 123.1(12) . .
O9 N19 O8 120.9(12) . .
O11 N20 O10 115.4(9) . .
O12 N20 O10 121.9(9) . .
O12 N20 O11 122.6(9) . .
H1A C1 H1B 108.0 . .
C2 C1 H1A 109.4 . .
C2 C1 H1B 109.4 . .
C6 C1 H1A 109.4 . .
C6 C1 H1B 109.4 . .
C6 C1 C2 111.3(11) . .
C1 C2 H2A 109.2 . .
C1 C2 H2B 109.2 . .
C1 C2 C3 112.1(10) . .
H2A C2 H2B 107.9 . .
C3 C2 H2A 109.2 . .
C3 C2 H2B 109.2 . .
C4 C3 C2 109.4(10) . .
C4 C3 C9 107.2(10) . .
C4 C3 C10 111.0(11) . .
C9 C3 C2 109.8(11) . .
C9 C3 C10 110.3(10) . .
C10 C3 C2 109.1(10) . .
N3 C4 C3 117.5(11) . .
N3 C4 C5 119.8(11) . .
C5 C4 C3 122.6(12) . .
N1 C5 C4 119.3(11) . .
N1 C5 C6 115.8(10) . .
C4 C5 C6 124.9(11) . .
C1 C6 C7 107.4(10) . .
C1 C6 C8 108.9(11) . .
C5 C6 C1 111.1(10) . .
C5 C6 C7 111.3(11) . .
C5 C6 C8 109.4(10) . .
C8 C6 C7 108.7(10) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C3 C9 H9A 109.5 . .
C3 C9 H9B 109.5 . .
C3 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C3 C10 H10A 109.5 . .
C3 C10 H10B 109.5 . .
C3 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 N3 122.7(11) . .
N2 C11 C12 119.4(11) . .
N3 C11 C12 117.9(10) . .
N4 C12 C11 117.2(10) . .
N4 C12 C13 119.6(11) . .
C13 C12 C11 123.1(11) . .
C12 C13 H13 119.7 . .
C14 C13 C12 120.6(11) . .
C14 C13 H13 119.7 . .
C13 C14 H14 120.7 . .
C13 C14 C15 118.7(10) . .
C15 C14 H14 120.7 . .
C14 C15 H15 120.8 . .
C14 C15 C16 118.4(11) . .
C16 C15 H15 120.8 . .
N4 C16 C15 122.8(11) . .
N4 C16 C17 117.6(9) . .
C15 C16 C17 119.5(11) . .
N5 C17 C16 116.8(10) . .
C18 C17 N5 118.9(11) . .
C18 C17 C16 124.4(10) . .
C17 C18 H18 118.6 . .
C17 C18 C19 122.7(11) . .
C19 C18 H18 118.6 . .
C18 C19 H19 121.8 . .
C18 C19 C20 116.3(11) . .
C20 C19 H19 121.8 . .
C19 C20 H20 119.8 . .
C21 C20 C19 120.4(11) . .
C21 C20 H20 119.8 . .
N5 C21 C20 120.8(11) . .
N5 C21 C22 118.2(11) . .
C20 C21 C22 120.9(11) . .
N6 C22 C21 115.5(10) . .
N8 C22 N6 124.3(11) . .
N8 C22 C21 120.1(11) . .
N7 C23 C24 118.6(10) . .
N7 C23 C28 118.0(11) . .
C24 C23 C28 123.3(11) . .
N8 C24 C23 119.3(11) . .
N8 C24 C25 119.6(12) . .
C23 C24 C25 120.9(11) . .
C24 C25 C26 110.3(11) . .
C24 C25 C31 106.9(11) . .
C31 C25 C26 111.2(12) . .
C32 C25 C24 110.7(12) . .
C32 C25 C26 111.1(12) . .
C32 C25 C31 106.4(13) . .
C25 C26 H26A 108.6 . .
C25 C26 H26B 108.6 . .
H26A C26 H26B 107.6 . .
C27 C26 C25 114.7(12) . .
C27 C26 H26A 108.6 . .
C27 C26 H26B 108.6 . .
C26 C27 C28 115.8(12) . .
C23 C28 C27 107.4(11) . .
C23 C28 C29 112.7(10) . .
C23 C28 C30 105.3(10) . .
C27 C28 C29 110.2(12) . .
C27 C28 C30 111.1(12) . .
C30 C28 C29 110.1(12) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C25 C31 H31A 109.5 . .
C25 C31 H31B 109.5 . .
C25 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C25 C32 H32A 109.5 . .
C25 C32 H32B 109.5 . .
C25 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
H33A C33 H33B 106.7 . .
C34 C33 H33A 107.0 . .
C34 C33 H33B 107.0 . .
C34 C33 C38 121.3(13) . .
C38 C33 H33A 107.0 . .
C38 C33 H33B 107.0 . .
C33 C34 H34A 108.3 . .
C33 C34 H34B 108.3 . .
C33 C34 C35 115.9(15) . .
H34A C34 H34B 107.4 . .
C35 C34 H34A 108.3 . .
C35 C34 H34B 108.3 . .
C36 C35 C34 106.5(12) . .
C36 C35 C41 106.8(12) . .
C41 C35 C34 103.2(14) . .
C42 C35 C34 118.6(17) . .
C42 C35 C36 111.6(15) . .
C42 C35 C41 109.3(15) . .
N11 C36 C35 117.5(11) . .
C37 C36 N11 115.5(11) . .
C37 C36 C35 126.6(12) . .
N9 C37 C36 122.0(11) . .
N9 C37 C38 115.1(11) . .
C36 C37 C38 122.9(11) . .
C33 C38 C37 107.7(11) . .
C33 C38 C39 111.4(12) . .
C33 C38 C40 110.9(13) . .
C39 C38 C37 108.4(11) . .
C39 C38 C40 107.9(11) . .
C40 C38 C37 110.5(11) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C35 C41 H41A 109.5 . .
C35 C41 H41B 109.5 . .
C35 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C35 C42 H42A 109.5 . .
C35 C42 H42B 109.5 . .
C35 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N10 C43 C44 115.7(10) . .
N11 C43 N10 125.1(11) . .
N11 C43 C44 118.9(10) . .
N12 C44 C43 118.8(10) . .
N12 C44 C45 120.5(11) . .
C45 C44 C43 120.6(11) . .
C44 C45 H45 121.1 . .
C46 C45 C44 117.8(11) . .
C46 C45 H45 121.1 . .
C45 C46 H46 118.6 . .
C47 C46 C45 122.8(11) . .
C47 C46 H46 118.6 . .
C46 C47 H47 121.3 . .
C46 C47 C48 117.4(12) . .
C48 C47 H47 121.3 . .
N12 C48 C47 120.8(11) . .
N12 C48 C49 117.2(9) . .
C47 C48 C49 122.0(11) . .
N13 C49 C48 117.7(10) . .
N13 C49 C50 120.0(10) . .
C50 C49 C48 122.1(10) . .
C49 C50 H50 119.8 . .
C51 C50 C49 120.4(11) . .
C51 C50 H50 119.8 . .
C50 C51 H51 120.4 . .
C50 C51 C52 119.2(12) . .
C52 C51 H51 120.4 . .
C51 C52 H52 121.0 . .
C51 C52 C53 117.9(11) . .
C53 C52 H52 121.0 . .
N13 C53 C52 121.3(10) . .
N13 C53 C54 118.2(11) . .
C52 C53 C54 120.4(10) . .
N14 C54 N16 124.7(10) . .
N14 C54 C53 117.4(10) . .
N16 C54 C53 117.9(11) . .
N15 C55 C56 120.9(10) . .
N15 C55 C60 116.6(11) . .
C56 C55 C60 122.5(11) . .
N16 C56 C55 119.3(10) . .
N16 C56 C57 117.2(11) . .
C55 C56 C57 123.3(11) . .
C56 C57 C58 111.3(11) . .
C56 C57 C63 106.6(11) . .
C56 C57 C64 111.6(11) . .
C58 C57 C63 112.7(11) . .
C58 C57 C64 109.7(11) . .
C63 C57 C64 104.8(12) . .
C57 C58 H58A 109.2 . .
C57 C58 H58B 109.2 . .
C57 C58 C59 111.9(11) . .
H58A C58 H58B 107.9 . .
C59 C58 H58A 109.2 . .
C59 C58 H58B 109.2 . .
C58 C59 H59A 108.8 . .
C58 C59 H59B 108.8 . .
C58 C59 C60 113.6(11) . .
H59A C59 H59B 107.7 . .
C60 C59 H59A 108.8 . .
C60 C59 H59B 108.8 . .
C55 C60 C59 110.8(11) . .
C55 C60 C62 108.1(11) . .
C61 C60 C55 113.0(11) . .
C61 C60 C59 109.3(12) . .
C61 C60 C62 105.6(12) . .
C62 C60 C59 109.9(11) . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62B 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C57 C63 H63A 109.5 . .
C57 C63 H63B 109.5 . .
C57 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C57 C64 H64A 109.5 . .
C57 C64 H64B 109.5 . .
C57 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N22 C65 C66 178.6(16) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
N23 C67 C68 170(2) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68B 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N24 C69 C70 170(2) . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O13 N21 O14 120.6(16) . .
O13 N21 O15 121.1(16) . .
O14 N21 O15 118.2(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O1 2.606(8) .
Pr1 O2 2.625(8) .
Pr1 N2 2.654(9) .
Pr1 N4 2.645(9) .
Pr1 N5 2.663(10) .
Pr1 N6 2.595(9) .
Pr1 N10 2.579(9) .
Pr1 N12 2.650(9) .
Pr1 N13 2.684(9) .
Pr1 N14 2.597(9) .
Pr2 O4 2.614(7) 3_556
Pr2 O4 2.614(7) .
Pr2 O5 2.627(8) 3_556
Pr2 O5 2.627(8) .
Pr2 O7 2.627(8) 3_556
Pr2 O7 2.627(8) .
Pr2 O8 2.602(8) .
Pr2 O8 2.602(8) 3_556
Pr2 O10 2.651(8) .
Pr2 O10 2.651(8) 3_556
Pr2 O11 2.581(8) 3_556
Pr2 O11 2.581(8) .
O1 N17 1.215(13) .
O2 N17 1.332(14) .
O3 N17 1.269(12) .
O4 N18 1.269(12) .
O5 N18 1.273(13) .
O6 N18 1.255(11) .
O7 N19 1.298(13) .
O8 N19 1.287(13) .
O9 N19 1.193(13) .
O10 N20 1.285(11) .
O11 N20 1.283(11) .
O12 N20 1.244(11) .
N1 N2 1.306(12) .
N1 C5 1.360(14) .
N2 C11 1.293(13) .
N3 C4 1.305(15) .
N3 C11 1.384(14) .
N4 C12 1.363(14) .
N4 C16 1.334(14) .
N5 C17 1.360(13) .
N5 C21 1.324(14) .
N6 N7 1.346(12) .
N6 C22 1.341(15) .
N7 C23 1.348(14) .
N8 C22 1.339(14) .
N8 C24 1.286(14) .
N9 N10 1.351(13) .
N9 C37 1.312(15) .
N10 C43 1.350(13) .
N11 C36 1.414(15) .
N11 C43 1.287(14) .
N12 C44 1.342(14) .
N12 C48 1.360(14) .
N13 C49 1.337(13) .
N13 C53 1.305(14) .
N14 N15 1.323(12) .
N14 C54 1.308(15) .
N15 C55 1.317(14) .
N16 C54 1.358(14) .
N16 C56 1.350(14) .
N22 C65 1.155(14) .
N23 C67 1.21(2) .
N24 C69 1.115(19) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.528(17) .
C1 C6 1.525(16) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.578(17) .
C3 C4 1.493(16) .
C3 C9 1.520(17) .
C3 C10 1.537(17) .
C4 C5 1.409(16) .
C5 C6 1.490(16) .
C6 C7 1.538(17) .
C6 C8 1.530(15) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.426(16) .
C12 C13 1.404(15) .
C13 H13 0.9500 .
C13 C14 1.384(16) .
C14 H14 0.9500 .
C14 C15 1.389(17) .
C15 H15 0.9500 .
C15 C16 1.396(15) .
C16 C17 1.488(15) .
C17 C18 1.353(16) .
C18 H18 0.9500 .
C18 C19 1.369(16) .
C19 H19 0.9500 .
C19 C20 1.380(16) .
C20 H20 0.9500 .
C20 C21 1.371(16) .
C21 C22 1.482(16) .
C23 C24 1.440(17) .
C23 C28 1.495(15) .
C24 C25 1.512(17) .
C25 C26 1.522(17) .
C25 C31 1.519(17) .
C25 C32 1.50(2) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.45(2) .
C27 C28 1.530(17) .
C28 C29 1.548(18) .
C28 C30 1.547(17) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.38(2) .
C33 C38 1.479(17) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.59(2) .
C35 C36 1.468(17) .
C35 C41 1.57(2) .
C35 C42 1.47(2) .
C36 C37 1.396(16) .
C37 C38 1.543(17) .
C38 C39 1.499(18) .
C38 C40 1.506(18) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.455(16) .
C44 C45 1.412(14) .
C45 H45 0.9500 .
C45 C46 1.378(17) .
C46 H46 0.9500 .
C46 C47 1.353(16) .
C47 H47 0.9500 .
C47 C48 1.417(15) .
C48 C49 1.477(15) .
C49 C50 1.390(16) .
C50 H50 0.9500 .
C50 C51 1.363(16) .
C51 H51 0.9500 .
C51 C52 1.376(16) .
C52 H52 0.9500 .
C52 C53 1.422(16) .
C53 C54 1.473(15) .
C55 C56 1.411(17) .
C55 C60 1.510(16) .
C56 C57 1.487(16) .
C57 C58 1.526(16) .
C57 C63 1.532(16) .
C57 C64 1.54(2) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C58 C59 1.533(18) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C59 C60 1.534(16) .
C60 C61 1.481(18) .
C60 C62 1.528(16) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C66 1.457(16) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C68 1.30(2) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C70 1.44(3) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
N21 O13 1.128(16) .
N21 O14 1.164(16) .
N21 O15 1.183(17) .
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
Pr1 O1 N17 O2 6.1(12) .
Pr1 O1 N17 O3 -177.6(12) .
Pr1 O2 N17 O1 -6.0(11) .
Pr1 O2 N17 O3 177.2(9) .
Pr1 N2 C11 N3 -174.1(8) .
Pr1 N2 C11 C12 4.0(14) .
Pr1 N4 C12 C11 -16.9(13) .
Pr1 N4 C12 C13 167.2(8) .
Pr1 N4 C16 C15 -168.7(8) .
Pr1 N4 C16 C17 16.8(13) .
Pr1 N5 C17 C16 -15.4(12) .
Pr1 N5 C17 C18 164.2(8) .
Pr1 N5 C21 C20 -163.5(8) .
Pr1 N5 C21 C22 16.2(13) .
Pr1 N6 N7 C23 -168.8(8) .
Pr1 N6 C22 N8 158.9(9) .
Pr1 N6 C22 C21 -17.4(14) .
Pr1 N10 C43 N11 -173.0(9) .
Pr1 N10 C43 C44 13.6(14) .
Pr1 N12 C44 C43 -11.7(13) .
Pr1 N12 C44 C45 170.1(8) .
Pr1 N12 C48 C47 -168.0(8) .
Pr1 N12 C48 C49 13.6(13) .
Pr1 N13 C49 C48 -20.5(13) .
Pr1 N13 C49 C50 164.5(9) .
Pr1 N13 C53 C52 -165.6(9) .
Pr1 N13 C53 C54 17.1(14) .
Pr1 N14 N15 C55 -168.8(8) .
Pr1 N14 C54 N16 163.8(9) .
Pr1 N14 C54 C53 -14.5(14) .
Pr2 O4 N18 O5 10.3(11) .
Pr2 O4 N18 O6 -172.7(9) .
Pr2 O5 N18 O4 -10.2(10) .
Pr2 O5 N18 O6 172.8(9) .
Pr2 O7 N19 O8 6.6(9) .
Pr2 O7 N19 O9 -173.4(10) .
Pr2 O8 N19 O7 -6.7(9) .
Pr2 O8 N19 O9 173.3(9) .
Pr2 O10 N20 O11 5.5(9) .
Pr2 O10 N20 O12 -172.9(10) .
Pr2 O11 N20 O10 -5.7(10) .
Pr2 O11 N20 O12 172.7(10) .
O1 Pr1 O2 N17 3.4(6) .
O1 Pr1 N2 N1 -52.5(9) .
O1 Pr1 N2 C11 123.7(8) .
O1 Pr1 N4 C12 -114.8(8) .
O1 Pr1 N4 C16 56.8(9) .
O1 Pr1 N5 C17 -123.9(8) .
O1 Pr1 N5 C21 42.5(8) .
O1 Pr1 N6 N7 77.0(8) .
O1 Pr1 N6 C22 -98.3(9) .
O1 Pr1 N10 N9 -126.5(8) .
O1 Pr1 N10 C43 46.5(11) .
O1 Pr1 N12 C44 -131.5(8) .
O1 Pr1 N12 C48 40.6(8) .
O1 Pr1 N13 C49 -91.3(8) .
O1 Pr1 N13 C53 71.4(8) .
O1 Pr1 N14 N15 121.0(9) .
O1 Pr1 N14 C54 -50.9(9) .
O2 Pr1 O1 N17 -3.7(7) .
O2 Pr1 N2 N1 -127.9(7) .
O2 Pr1 N2 C11 48.3(10) .
O2 Pr1 N4 C12 -134.3(8) .
O2 Pr1 N4 C16 37.3(8) .
O2 Pr1 N5 C17 -95.9(8) .
O2 Pr1 N5 C21 70.5(8) .
O2 Pr1 N6 N7 128.0(8) .
O2 Pr1 N6 C22 -47.3(9) .
O2 Pr1 N10 N9 -55.1(9) .
O2 Pr1 N10 C43 117.9(9) .
O2 Pr1 N12 C44 -111.6(8) .
O2 Pr1 N12 C48 60.6(9) .
O2 Pr1 N13 C49 -119.7(8) .
O2 Pr1 N13 C53 43.1(9) .
O2 Pr1 N14 N15 70.3(8) .
O2 Pr1 N14 C54 -101.5(9) .
O4 Pr2 O4 N18 104(4) 3_556
O4 Pr2 O5 N18 5.7(6) .
O4 Pr2 O5 N18 -174.3(6) 3_556
O4 Pr2 O7 N19 96.2(6) .
O4 Pr2 O7 N19 -83.8(6) 3_556
O4 Pr2 O8 N19 -96.7(6) .
O4 Pr2 O8 N19 83.3(6) 3_556
O4 Pr2 O10 N20 24.8(7) 3_556
O4 Pr2 O10 N20 -155.2(7) .
O4 Pr2 O11 N20 -146.6(7) 3_556
O4 Pr2 O11 N20 33.4(7) .
O4 Pr2 N18 O4 180.0 3_556
O4 Pr2 N18 O5 -169.6(11) .
O4 Pr2 N18 O5 10.4(11) 3_556
O4 Pr2 N18 O6 -91(8) 3_556
O4 Pr2 N18 O6 89(8) .
O5 Pr2 O4 N18 -5.7(6) .
O5 Pr2 O4 N18 174.3(6) 3_556
O5 Pr2 O5 N18 157(4) 3_556
O5 Pr2 O7 N19 76.2(6) .
O5 Pr2 O7 N19 -103.8(6) 3_556
O5 Pr2 O8 N19 -73.1(6) .
O5 Pr2 O8 N19 106.9(6) 3_556
O5 Pr2 O10 N20 -27.6(7) 3_556
O5 Pr2 O10 N20 152.4(7) .
O5 Pr2 O11 N20 -21.5(7) .
O5 Pr2 O11 N20 158.5(7) 3_556
O5 Pr2 N18 O4 169.6(11) .
O5 Pr2 N18 O4 -10.4(11) 3_556
O5 Pr2 N18 O5 180.0 3_556
O5 Pr2 N18 O6 -102(8) .
O5 Pr2 N18 O6 78(8) 3_556
O7 Pr2 O4 N18 -30.0(7) .
O7 Pr2 O4 N18 150.0(7) 3_556
O7 Pr2 O5 N18 -19.1(7) 3_556
O7 Pr2 O5 N18 160.9(7) .
O7 Pr2 O7 N19 -124(10) 3_556
O7 Pr2 O8 N19 -176.1(5) 3_556
O7 Pr2 O8 N19 3.9(5) .
O7 Pr2 O10 N20 -100.2(6) 3_556
O7 Pr2 O10 N20 79.8(6) .
O7 Pr2 O11 N20 -70.5(6) .
O7 Pr2 O11 N20 109.5(6) 3_556
O7 Pr2 N18 O4 -27.7(6) 3_556
O7 Pr2 N18 O4 152.3(6) .
O7 Pr2 N18 O5 162.6(6) 3_556
O7 Pr2 N18 O5 -17.4(6) .
O7 Pr2 N18 O6 -119(8) .
O7 Pr2 N18 O6 61(8) 3_556
O8 Pr2 O4 N18 23.5(7) .
O8 Pr2 O4 N18 -156.5(7) 3_556
O8 Pr2 O5 N18 -144.7(7) .
O8 Pr2 O5 N18 35.3(7) 3_556
O8 Pr2 O7 N19 -3.9(5) .
O8 Pr2 O7 N19 176.2(5) 3_556
O8 Pr2 O8 N19 51(10) 3_556
O8 Pr2 O10 N20 -81.9(6) 3_556
O8 Pr2 O10 N20 98.1(6) .
O8 Pr2 O11 N20 -95.4(6) .
O8 Pr2 O11 N20 84.6(6) 3_556
O8 Pr2 N18 O4 21.8(7) 3_556
O8 Pr2 N18 O4 -158.2(7) .
O8 Pr2 N18 O5 -147.8(6) 3_556
O8 Pr2 N18 O5 32.2(6) .
O8 Pr2 N18 O6 -70(8) .
O8 Pr2 N18 O6 110(8) 3_556
O10 Pr2 O4 N18 97.8(6) 3_556
O10 Pr2 O4 N18 -82.2(6) .
O10 Pr2 O5 N18 90.8(6) .
O10 Pr2 O5 N18 -89.2(6) 3_556
O10 Pr2 O7 N19 153.3(6) .
O10 Pr2 O7 N19 -26.7(6) 3_556
O10 Pr2 O8 N19 -18.0(7) .
O10 Pr2 O8 N19 162.0(7) 3_556
O10 Pr2 O10 N20 -143(3) 3_556
O10 Pr2 O11 N20 3.3(6) .
O10 Pr2 O11 N20 -176.7(6) 3_556
O10 Pr2 N18 O4 89.6(7) .
O10 Pr2 N18 O4 -90.4(7) 3_556
O10 Pr2 N18 O5 -80.0(6) .
O10 Pr2 N18 O5 100.0(6) 3_556
O10 Pr2 N18 O6 -2(8) 3_556
O10 Pr2 N18 O6 178(100) .
O11 Pr2 O4 N18 74.5(6) 3_556
O11 Pr2 O4 N18 -105.5(6) .
O11 Pr2 O5 N18 -69.3(6) 3_556
O11 Pr2 O5 N18 110.7(6) .
O11 Pr2 O7 N19 -153.0(6) .
O11 Pr2 O7 N19 27.0(6) 3_556
O11 Pr2 O8 N19 -145.3(7) 3_556
O11 Pr2 O8 N19 34.7(7) .
O11 Pr2 O10 N20 -3.3(6) .
O11 Pr2 O10 N20 176.7(6) 3_556
O11 Pr2 O11 N20 148.9(17) 3_556
O11 Pr2 N18 O4 -92.2(7) 3_556
O11 Pr2 N18 O4 87.8(7) .
O11 Pr2 N18 O5 -81.8(7) .
O11 Pr2 N18 O5 98.2(7) 3_556
O11 Pr2 N18 O6 -4(8) 3_556
O11 Pr2 N18 O6 176(8) .
N1 N2 C11 N3 1.9(17) .
N1 N2 C11 C12 -180.0(10) .
N1 C5 C6 C1 164.6(11) .
N1 C5 C6 C7 45.0(14) .
N1 C5 C6 C8 -75.1(13) .
N2 Pr1 O1 N17 -127.5(8) .
N2 Pr1 O2 N17 119.2(7) .
N2 Pr1 N4 C12 12.9(8) .
N2 Pr1 N4 C16 -175.5(9) .
N2 Pr1 N5 C17 37.9(9) .
N2 Pr1 N5 C21 -155.7(8) .
N2 Pr1 N6 N7 -65.9(10) .
N2 Pr1 N6 C22 118.8(9) .
N2 Pr1 N10 N9 90.6(8) .
N2 Pr1 N10 C43 -96.4(9) .
N2 Pr1 N12 C44 92.0(8) .
N2 Pr1 N12 C48 -95.8(8) .
N2 Pr1 N13 C49 101.7(8) .
N2 Pr1 N13 C53 -95.5(8) .
N2 Pr1 N14 N15 -91.0(8) .
N2 Pr1 N14 C54 97.2(9) .
N2 N1 C5 C4 -3.0(17) .
N2 N1 C5 C6 176.5(10) .
N2 C11 C12 N4 8.6(16) .
N2 C11 C12 C13 -175.6(11) .
N3 C4 C5 N1 1.0(18) .
N3 C4 C5 C6 -178.5(11) .
N3 C11 C12 N4 -173.1(10) .
N3 C11 C12 C13 2.6(17) .
N4 Pr1 O1 N17 -30.1(9) .
N4 Pr1 O2 N17 166.5(7) .
N4 Pr1 N2 N1 175.2(9) .
N4 Pr1 N2 C11 -8.6(8) .
N4 Pr1 N5 C17 16.4(7) .
N4 Pr1 N5 C21 -177.3(9) .
N4 Pr1 N6 N7 -146.8(7) .
N4 Pr1 N6 C22 37.9(10) .
N4 Pr1 N10 N9 27.4(8) .
N4 Pr1 N10 C43 -159.6(10) .
N4 Pr1 N12 C44 55.7(9) .
N4 Pr1 N12 C48 -132.2(8) .
N4 Pr1 N13 C49 135.7(8) .
N4 Pr1 N13 C53 -61.6(9) .
N4 Pr1 N14 N15 -27.8(8) .
N4 Pr1 N14 C54 160.3(10) .
N4 C12 C13 C14 2.3(17) .
N4 C16 C17 N5 -0.7(15) .
N4 C16 C17 C18 179.7(11) .
N5 Pr1 O1 N17 29.5(8) .
N5 Pr1 O2 N17 -138.8(7) .
N5 Pr1 N2 N1 153.5(7) .
N5 Pr1 N2 C11 -30.3(9) .
N5 Pr1 N4 C12 171.4(9) .
N5 Pr1 N4 C16 -17.0(7) .
N5 Pr1 N6 N7 -166.9(9) .
N5 Pr1 N6 C22 17.9(9) .
N5 Pr1 N10 N9 -36.4(8) .
N5 Pr1 N10 C43 136.6(9) .
N5 Pr1 N12 C44 -24.4(9) .
N5 Pr1 N12 C48 147.8(8) .
N5 Pr1 N13 C49 -108.8(12) .
N5 Pr1 N13 C53 53.9(14) .
N5 Pr1 N14 N15 24.0(9) .
N5 Pr1 N14 C54 -147.8(9) .
N5 C17 C18 C19 3.4(18) .
N5 C21 C22 N6 0.2(16) .
N5 C21 C22 N8 -176.3(11) .
N6 Pr1 O1 N17 83.1(8) .
N6 Pr1 O2 N17 -73.4(7) .
N6 Pr1 N2 N1 73.1(9) .
N6 Pr1 N2 C11 -110.7(9) .
N6 Pr1 N4 C12 151.3(8) .
N6 Pr1 N4 C16 -37.1(9) .
N6 Pr1 N5 C17 176.6(9) .
N6 Pr1 N5 C21 -17.0(8) .
N6 Pr1 N10 N9 -101.0(9) .
N6 Pr1 N10 C43 72.0(9) .
N6 Pr1 N12 C44 -62.7(8) .
N6 Pr1 N12 C48 109.5(8) .
N6 Pr1 N13 C49 -40.9(9) .
N6 Pr1 N13 C53 121.9(8) .
N6 Pr1 N14 N15 95.9(9) .
N6 Pr1 N14 C54 -75.9(11) .
N6 N7 C23 C24 6.3(16) .
N6 N7 C23 C28 -169.7(10) .
N7 N6 C22 N8 -16.6(18) .
N7 N6 C22 C21 167.1(10) .
N7 C23 C24 N8 -11.3(17) .
N7 C23 C24 C25 163.8(11) .
N7 C23 C28 C27 -154.5(12) .
N7 C23 C28 C29 -33.0(16) .
N7 C23 C28 C30 87.1(14) .
N8 C24 C25 C26 -160.8(12) .
N8 C24 C25 C31 78.1(15) .
N8 C24 C25 C32 -37.4(17) .
N9 N10 C43 N11 0.2(18) .
N9 N10 C43 C44 -173.2(10) .
N9 C37 C38 C33 -172.5(13) .
N9 C37 C38 C39 66.9(14) .
N9 C37 C38 C40 -51.3(17) .
N10 Pr1 O1 N17 108.8(8) .
N10 Pr1 O2 N17 -118.3(7) .
N10 Pr1 N2 N1 91.9(8) .
N10 Pr1 N2 C11 -91.9(9) .
N10 Pr1 N4 C12 92.3(8) .
N10 Pr1 N4 C16 -96.1(8) .
N10 Pr1 N5 C17 99.6(8) .
N10 Pr1 N5 C21 -94.0(8) .
N10 Pr1 N6 N7 -85.1(8) .
N10 Pr1 N6 C22 99.7(10) .
N10 Pr1 N12 C44 12.6(8) .
N10 Pr1 N12 C48 -175.3(9) .
N10 Pr1 N13 C49 40.3(9) .
N10 Pr1 N13 C53 -157.0(8) .
N10 Pr1 N14 N15 -70.7(10) .
N10 Pr1 N14 C54 117.5(9) .
N10 N9 C37 C36 -2(2) .
N10 N9 C37 C38 178.4(11) .
N10 C43 C44 N12 -0.7(16) .
N10 C43 C44 C45 177.6(11) .
N11 C36 C37 N9 7.7(19) .
N11 C36 C37 C38 -173.0(11) .
N11 C43 C44 N12 -174.5(11) .
N11 C43 C44 C45 3.7(17) .
N12 Pr1 O1 N17 158.7(8) .
N12 Pr1 O2 N17 -23.7(8) .
N12 Pr1 N2 N1 27.9(8) .
N12 Pr1 N2 C11 -155.9(9) .
N12 Pr1 N4 C12 54.1(9) .
N12 Pr1 N4 C16 -134.3(7) .
N12 Pr1 N5 C17 133.1(7) .
N12 Pr1 N5 C21 -60.6(9) .
N12 Pr1 N6 N7 -20.9(8) .
N12 Pr1 N6 C22 163.8(10) .
N12 Pr1 N10 N9 173.4(9) .
N12 Pr1 N10 C43 -13.7(8) .
N12 Pr1 N13 C49 18.9(8) .
N12 Pr1 N13 C53 -178.4(9) .
N12 Pr1 N14 N15 -153.7(8) .
N12 Pr1 N14 C54 34.4(10) .
N12 C44 C45 C46 -0.2(17) .
N12 C48 C49 N13 4.8(16) .
N12 C48 C49 C50 179.7(11) .
N13 Pr1 O1 N17 -145.6(8) .
N13 Pr1 O2 N17 37.8(7) .
N13 Pr1 N2 N1 -35.7(7) .
N13 Pr1 N2 C11 140.5(9) .
N13 Pr1 N4 C12 -25.0(10) .
N13 Pr1 N4 C16 146.6(7) .
N13 Pr1 N5 C17 -108.0(12) .
N13 Pr1 N5 C21 58.4(14) .
N13 Pr1 N6 N7 30.0(9) .
N13 Pr1 N6 C22 -145.3(9) .
N13 Pr1 N10 N9 152.0(8) .
N13 Pr1 N10 C43 -35.0(10) .
N13 Pr1 N12 C44 171.5(9) .
N13 Pr1 N12 C48 -16.3(8) .
N13 Pr1 N14 N15 -172.3(9) .
N13 Pr1 N14 C54 15.9(9) .
N13 C49 C50 C51 -1.4(19) .
N13 C53 C54 N14 -2.5(17) .
N13 C53 C54 N16 179.1(11) .
N14 Pr1 O1 N17 -81.0(8) .
N14 Pr1 O2 N17 90.8(7) .
N14 Pr1 N2 N1 -99.8(8) .
N14 Pr1 N2 C11 76.4(8) .
N14 Pr1 N4 C12 -64.4(8) .
N14 Pr1 N4 C16 107.2(8) .
N14 Pr1 N5 C17 -44.5(8) .
N14 Pr1 N5 C21 121.9(8) .
N14 Pr1 N6 N7 102.9(9) .
N14 Pr1 N6 C22 -72.4(11) .
N14 Pr1 N10 N9 70.5(10) .
N14 Pr1 N10 C43 -116.6(9) .
N14 Pr1 N12 C44 153.0(8) .
N14 Pr1 N12 C48 -34.8(9) .
N14 Pr1 N13 C49 -179.4(9) .
N14 Pr1 N13 C53 -16.6(8) .
N14 N15 C55 C56 2.9(17) .
N14 N15 C55 C60 -176.4(11) .
N15 N14 C54 N16 -7.8(18) .
N15 N14 C54 C53 173.9(10) .
N15 C55 C56 N16 -4.8(18) .
N15 C55 C56 C57 168.8(11) .
N15 C55 C60 C59 -160.3(11) .
N15 C55 C60 C61 -37.3(16) .
N15 C55 C60 C62 79.2(14) .
N16 C56 C57 C58 -161.8(11) .
N16 C56 C57 C63 75.0(14) .
N16 C56 C57 C64 -38.9(15) .
C1 C2 C3 C4 46.9(15) .
C1 C2 C3 C9 -70.5(13) .
C1 C2 C3 C10 168.5(11) .
C2 C1 C6 C5 44.5(14) .
C2 C1 C6 C7 166.5(11) .
C2 C1 C6 C8 -76.0(13) .
C2 C3 C4 N3 163.5(11) .
C2 C3 C4 C5 -17.8(17) .
C3 C4 C5 N1 -177.6(11) .
C3 C4 C5 C6 2.9(19) .
C4 N3 C11 N2 -3.8(17) .
C4 N3 C11 C12 178.0(11) .
C4 C5 C6 C1 -15.8(17) .
C4 C5 C6 C7 -135.5(12) .
C4 C5 C6 C8 104.4(13) .
C5 N1 N2 Pr1 177.7(8) .
C5 N1 N2 C11 1.6(16) .
C6 C1 C2 C3 -62.7(14) .
C9 C3 C4 N3 -77.4(14) .
C9 C3 C4 C5 101.2(14) .
C10 C3 C4 N3 43.1(15) .
C10 C3 C4 C5 -138.2(12) .
C11 N3 C4 C3 -179.0(11) .
C11 N3 C4 C5 2.3(17) .
C11 C12 C13 C14 -173.3(11) .
C12 N4 C16 C15 2.9(17) .
C12 N4 C16 C17 -171.7(10) .
C12 C13 C14 C15 1.5(18) .
C13 C14 C15 C16 -3.2(18) .
C14 C15 C16 N4 1.1(17) .
C14 C15 C16 C17 175.5(11) .
C15 C16 C17 N5 -175.4(10) .
C15 C16 C17 C18 5.0(17) .
C16 N4 C12 C11 171.4(10) .
C16 N4 C12 C13 -4.5(17) .
C16 C17 C18 C19 -177.1(11) .
C17 N5 C21 C20 2.7(17) .
C17 N5 C21 C22 -177.6(10) .
C17 C18 C19 C20 -5.3(19) .
C18 C19 C20 C21 5.8(18) .
C19 C20 C21 N5 -4.8(18) .
C19 C20 C21 C22 175.5(11) .
C20 C21 C22 N6 179.9(11) .
C20 C21 C22 N8 3.4(18) .
C21 N5 C17 C16 178.5(10) .
C21 N5 C17 C18 -1.9(16) .
C22 N6 N7 C23 6.7(15) .
C22 N8 C24 C23 2.6(17) .
C22 N8 C24 C25 -172.6(11) .
C23 C24 C25 C26 24.1(17) .
C23 C24 C25 C31 -96.9(14) .
C23 C24 C25 C32 147.5(12) .
C24 N8 C22 N6 11.7(18) .
C24 N8 C22 C21 -172.1(11) .
C24 C23 C28 C27 29.6(16) .
C24 C23 C28 C29 151.2(12) .
C24 C23 C28 C30 -88.8(15) .
C24 C25 C26 C27 -42.9(17) .
C25 C26 C27 C28 59.2(18) .
C26 C27 C28 C23 -48.5(16) .
C26 C27 C28 C29 -171.6(12) .
C26 C27 C28 C30 66.1(16) .
C28 C23 C24 N8 164.5(11) .
C28 C23 C24 C25 -20.4(18) .
C31 C25 C26 C27 75.6(16) .
C32 C25 C26 C27 -166.1(13) .
C33 C34 C35 C36 -40(2) .
C33 C34 C35 C41 -152.3(16) .
C33 C34 C35 C42 87(2) .
C34 C33 C38 C37 -36(2) .
C34 C33 C38 C39 82.9(19) .
C34 C33 C38 C40 -156.9(17) .
C34 C35 C36 N11 -173.1(13) .
C34 C35 C36 C37 15(2) .
C35 C36 C37 N9 179.3(14) .
C35 C36 C37 C38 -1(2) .
C36 N11 C43 N10 5.6(19) .
C36 N11 C43 C44 178.8(10) .
C36 C37 C38 C33 8.2(18) .
C36 C37 C38 C39 -112.4(14) .
C36 C37 C38 C40 129.5(14) .
C37 N9 N10 Pr1 171.5(9) .
C37 N9 N10 C43 -1.9(17) .
C38 C33 C34 C35 55(3) .
C41 C35 C36 N11 -63.4(17) .
C41 C35 C36 C37 125.2(15) .
C42 C35 C36 N11 56(2) .
C42 C35 C36 C37 -115.4(19) .
C43 N11 C36 C35 178.5(13) .
C43 N11 C36 C37 -9.1(17) .
C43 C44 C45 C46 -178.4(11) .
C44 N12 C48 C47 3.9(17) .
C44 N12 C48 C49 -174.4(10) .
C44 C45 C46 C47 0.5(18) .
C45 C46 C47 C48 1.3(18) .
C46 C47 C48 N12 -3.5(17) .
C46 C47 C48 C49 174.7(11) .
C47 C48 C49 N13 -173.5(11) .
C47 C48 C49 C50 1.3(18) .
C48 N12 C44 C43 176.2(10) .
C48 N12 C44 C45 -2.0(17) .
C48 C49 C50 C51 -176.2(12) .
C49 N13 C53 C52 -3.2(18) .
C49 N13 C53 C54 179.5(10) .
C49 C50 C51 C52 1(2) .
C50 C51 C52 C53 -2(2) .
C51 C52 C53 N13 3.1(19) .
C51 C52 C53 C54 -179.7(12) .
C52 C53 C54 N14 -179.8(11) .
C52 C53 C54 N16 1.8(17) .
C53 N13 C49 C48 177.3(11) .
C53 N13 C49 C50 2.4(17) .
C54 N14 N15 C55 3.1(17) .
C54 N16 C56 C55 0.6(16) .
C54 N16 C56 C57 -173.4(11) .
C55 C56 C57 C58 24.5(17) .
C55 C56 C57 C63 -98.7(14) .
C55 C56 C57 C64 147.4(12) .
C56 N16 C54 N14 5.7(17) .
C56 N16 C54 C53 -176.0(10) .
C56 C55 C60 C59 20.4(17) .
C56 C55 C60 C61 143.4(13) .
C56 C55 C60 C62 -100.1(14) .
C56 C57 C58 C59 -46.6(15) .
C57 C58 C59 C60 58.9(14) .
C58 C59 C60 C55 -43.4(15) .
C58 C59 C60 C61 -168.5(11) .
C58 C59 C60 C62 76.1(14) .
C60 C55 C56 N16 174.5(11) .
C60 C55 C56 C57 -11.9(19) .
C63 C57 C58 C59 73.2(15) .
C64 C57 C58 C59 -170.5(11) .
#BEGIN Loops that were not found in dictionaries:
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5134 4822 35925
2 0.4866 4738 35925
#END Loops that were not found in dictionaries
