#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:13:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179099 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/61/4306140.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_4306140
loop_
_publ_author_name
'Nail M. Shavaleev'
'Rosario Scopelliti'
'Frédéric Gumy'
'Jean-Claude G. Bünzli'
_publ_contact_author_address
;Ecole polytechnique fédérale de Lausanne
Institut des sciences et ingénierie chimiques
EPFL SB ISIC LCSL
BCH 1402 (Bât. BCH)
CH-1015 Lausanne
Switzerland
;
_publ_contact_author_email       jean-claude.bunzli@epfl.ch
_publ_contact_author_fax         '+41 21 693 98 25'
_publ_contact_author_name        'Jean-Claude Bünzli'
_publ_contact_author_phone       '+41 21 693 98 21'
_publ_section_title
;
Near-Infrared Luminescence of Nine-Coordinate Neodymium Complexes with
Benzimidazole-Substituted 8-Hydroxyquinolines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9055
_journal_page_last               9068
_journal_paper_doi               10.1021/ic8010585
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C51 H36 N9 O3 Pr, C3 H8 O, 2(H2 O)'
_chemical_formula_sum            'C54 H48 N9 O6 Pr'
_chemical_formula_weight         1059.92
_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                 101.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.771(3)
_cell_length_b                   18.094(4)
_cell_length_c                   16.589(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      11.016
_cell_measurement_theta_min      3.903
_cell_volume                     4637.0(17)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1585
_diffrn_reflns_av_sigmaI/netI    0.1326
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35040
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick G.M., 2003'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.003
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         6395
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.1011
_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)+(0.0529P)²+145.3646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2349
_reflns_number_gt                3770
_reflns_number_total             6395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8010585_si_005_03.cif
_cod_data_source_block           '[Pr(L)3]'
_cod_depositor_comments
;
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4637.0(16)
_cod_database_code               4306140
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.25337(5) 0.00435(5) 0.21083(5) 0.0193(3) Uani 1 1 d . . .
O1 O 0.2110(7) 0.1019(5) 0.1142(6) 0.028(3) Uani 1 1 d . . .
O2 O 0.3939(7) 0.0569(6) 0.2029(6) 0.026(3) Uani 1 1 d . . .
O3 O 0.1332(6) 0.0237(5) 0.2787(6) 0.022(2) Uani 1 1 d . . .
N1 N 0.2595(7) 0.1379(7) 0.2729(7) 0.019(3) Uani 1 1 d . . .
N2 N 0.3229(8) 0.0217(6) 0.3681(7) 0.022(3) Uani 1 1 d . . .
N3 N 0.3582(7) 0.0884(6) 0.4848(7) 0.019(3) Uani 1 1 d . . .
N4 N 0.3877(8) -0.0885(7) 0.2180(7) 0.021(3) Uani 1 1 d . . .
N5 N 0.2355(8) -0.1483(7) 0.2458(8) 0.026(3) Uani 1 1 d . . .
N6 N 0.2506(7) -0.2472(6) 0.1704(8) 0.024(3) Uani 1 1 d . . .
N7 N 0.0969(8) -0.0409(7) 0.1285(7) 0.026(3) Uani 1 1 d . . .
N8 N 0.2377(8) -0.0677(7) 0.0592(7) 0.024(3) Uani 1 1 d . . .
N9 N 0.1667(9) -0.1538(7) -0.0276(7) 0.031(3) Uani 1 1 d U . .
C1 C 0.2002(10) 0.1702(8) 0.1335(9) 0.025(4) Uani 1 1 d . . .
C2 C 0.1660(10) 0.2263(8) 0.0793(10) 0.026(4) Uani 1 1 d . . .
H2 H 0.1496 0.2148 0.0224 0.031 Uiso 1 1 calc R . .
C3 C 0.1545(9) 0.2994(8) 0.1048(9) 0.022(4) Uani 1 1 d . . .
H3 H 0.1304 0.3352 0.0650 0.026 Uiso 1 1 calc R . .
C4 C 0.1773(10) 0.3197(8) 0.1860(11) 0.031(4) Uani 1 1 d . . .
H4 H 0.1690 0.3695 0.2010 0.037 Uiso 1 1 calc R . .
C5 C 0.2132(9) 0.2677(8) 0.2485(10) 0.022(4) Uani 1 1 d . . .
C6 C 0.2241(9) 0.1932(8) 0.2201(9) 0.023(4) Uani 1 1 d . . .
C7 C 0.2367(9) 0.2783(8) 0.3317(9) 0.021(4) Uani 1 1 d . . .
H7 H 0.2292 0.3261 0.3528 0.026 Uiso 1 1 calc R . .
C8 C 0.2704(10) 0.2242(8) 0.3861(10) 0.027(4) Uani 1 1 d U . .
H8 H 0.2847 0.2335 0.4436 0.033 Uiso 1 1 calc R . .
C9 C 0.2835(9) 0.1524(8) 0.3529(9) 0.021(4) Uani 1 1 d . . .
C10 C 0.3218(9) 0.0892(9) 0.4022(8) 0.021(4) Uani 1 1 d . . .
C11 C 0.3862(9) 0.0150(9) 0.5036(8) 0.025(4) Uani 1 1 d . . .
C12 C 0.4304(9) -0.0156(8) 0.5786(9) 0.026(4) Uani 1 1 d . . .
H12 H 0.4456 0.0126 0.6277 0.031 Uiso 1 1 calc R . .
C13 C 0.4500(9) -0.0902(9) 0.5748(9) 0.022(4) Uani 1 1 d . . .
H13 H 0.4810 -0.1135 0.6231 0.027 Uiso 1 1 calc R . .
C14 C 0.4267(10) -0.1324(9) 0.5040(10) 0.028(4) Uani 1 1 d . . .
H14 H 0.4404 -0.1836 0.5053 0.034 Uiso 1 1 calc R . .
C15 C 0.3837(9) -0.1003(8) 0.4316(9) 0.019(3) Uani 1 1 d . . .
H15 H 0.3681 -0.1289 0.3828 0.023 Uiso 1 1 calc R . .
C16 C 0.3639(8) -0.0261(9) 0.4312(9) 0.021(4) Uani 1 1 d . . .
C17 C 0.3711(13) 0.1481(9) 0.5480(9) 0.043(5) Uani 1 1 d . . .
H17A H 0.3983 0.1909 0.5273 0.065 Uiso 1 1 calc R . .
H17B H 0.4086 0.1299 0.5985 0.065 Uiso 1 1 calc R . .
H17C H 0.3150 0.1626 0.5597 0.065 Uiso 1 1 calc R . .
C18 C 0.4653(10) 0.0203(8) 0.2120(9) 0.022(4) Uani 1 1 d . . .
C19 C 0.5480(11) 0.0528(10) 0.2097(9) 0.033(4) Uani 1 1 d . . .
H19 H 0.5524 0.1048 0.2032 0.039 Uiso 1 1 calc R . .
C20 C 0.6231(9) 0.0081(12) 0.2169(9) 0.038(5) Uani 1 1 d . . .
H20 H 0.6768 0.0314 0.2158 0.046 Uiso 1 1 calc R . .
C21 C 0.6217(9) -0.0679(9) 0.2255(10) 0.026(4) Uani 1 1 d . . .
H21 H 0.6735 -0.0960 0.2321 0.031 Uiso 1 1 calc R . .
C22 C 0.5424(10) -0.1020(8) 0.2244(9) 0.023(4) Uani 1 1 d U . .
C23 C 0.4667(9) -0.0574(8) 0.2186(8) 0.018(3) Uani 1 1 d U . .
C24 C 0.5328(10) -0.1808(9) 0.2289(10) 0.029(4) Uani 1 1 d . . .
H24 H 0.5821 -0.2121 0.2360 0.035 Uiso 1 1 calc R . .
C25 C 0.4519(10) -0.2105(8) 0.2229(8) 0.025(4) Uani 1 1 d . . .
H25 H 0.4444 -0.2626 0.2230 0.030 Uiso 1 1 calc R . .
C26 C 0.3797(9) -0.1633(8) 0.2166(9) 0.021(4) Uani 1 1 d . . .
C27 C 0.2898(9) -0.1863(8) 0.2111(9) 0.021(4) Uani 1 1 d . . .
C28 C 0.1648(10) -0.2476(8) 0.1779(10) 0.026(4) Uani 1 1 d U . .
C29 C 0.0934(12) -0.2923(9) 0.1463(14) 0.055(6) Uani 1 1 d . . .
H29 H 0.0998 -0.3333 0.1122 0.066 Uiso 1 1 calc R . .
C30 C 0.0159(11) -0.2775(9) 0.1642(13) 0.045(5) Uani 1 1 d . . .
H30 H -0.0332 -0.3066 0.1411 0.054 Uiso 1 1 calc R . .
C31 C 0.0079(11) -0.2193(10) 0.2168(14) 0.056(6) Uani 1 1 d . . .
H31 H -0.0466 -0.2116 0.2315 0.067 Uiso 1 1 calc R . .
C32 C 0.0771(11) -0.1705(10) 0.2501(10) 0.038(5) Uani 1 1 d . . .
H32 H 0.0699 -0.1296 0.2840 0.045 Uiso 1 1 calc R . .
C33 C 0.1564(10) -0.1875(8) 0.2288(9) 0.020(3) Uani 1 1 d U . .
C34 C 0.2881(12) -0.3001(9) 0.1194(11) 0.040(5) Uani 1 1 d . . .
H34A H 0.3362 -0.2765 0.0999 0.060 Uiso 1 1 calc R . .
H34B H 0.2436 -0.3150 0.0720 0.060 Uiso 1 1 calc R . .
H34C H 0.3094 -0.3437 0.1523 0.060 Uiso 1 1 calc R . .
C35 C 0.0487(9) 0.0170(8) 0.2401(10) 0.026(4) Uani 1 1 d . . .
C36 C -0.0200(10) 0.0417(9) 0.2750(10) 0.028(4) Uani 1 1 d . . .
H36 H -0.0084 0.0647 0.3276 0.034 Uiso 1 1 calc R . .
C37 C -0.1055(10) 0.0326(10) 0.2333(11) 0.042(5) Uani 1 1 d . . .
H37 H -0.1510 0.0500 0.2582 0.051 Uiso 1 1 calc R . .
C38 C -0.1261(9) -0.0009(10) 0.1565(10) 0.037(4) Uani 1 1 d . . .
H38 H -0.1847 -0.0041 0.1284 0.044 Uiso 1 1 calc R . .
C39 C -0.0594(10) -0.0304(8) 0.1203(9) 0.023(4) Uani 1 1 d . . .
C40 C 0.0297(9) -0.0178(7) 0.1613(9) 0.017(3) Uani 1 1 d . . .
C41 C -0.0727(11) -0.0690(8) 0.0458(9) 0.029(4) Uani 1 1 d . . .
H41 H -0.1301 -0.0786 0.0171 0.034 Uiso 1 1 calc R . .
C42 C -0.0028(12) -0.0938(8) 0.0129(11) 0.033(4) Uani 1 1 d . . .
H42 H -0.0119 -0.1197 -0.0379 0.039 Uiso 1 1 calc R . .
C43 C 0.0828(11) -0.0790(8) 0.0579(9) 0.028(4) Uani 1 1 d . . .
C44 C 0.1627(10) -0.1003(8) 0.0301(8) 0.022(4) Uani 1 1 d . . .
C45 C 0.2516(13) -0.1536(8) -0.0389(10) 0.036(5) Uani 1 1 d . . .
C46 C 0.2972(14) -0.1969(10) -0.0874(10) 0.044(5) Uani 1 1 d . . .
H46 H 0.2688 -0.2345 -0.1229 0.053 Uiso 1 1 calc R . .
C47 C 0.3829(14) -0.1829(10) -0.0816(11) 0.047(5) Uani 1 1 d . . .
H47 H 0.4141 -0.2110 -0.1143 0.056 Uiso 1 1 calc R . .
C48 C 0.4274(13) -0.1276(10) -0.0285(10) 0.043(5) Uani 1 1 d . . .
H48 H 0.4875 -0.1204 -0.0263 0.052 Uiso 1 1 calc R . .
C49 C 0.3853(11) -0.0834(10) 0.0207(9) 0.034(4) Uani 1 1 d . . .
H49 H 0.4141 -0.0450 0.0546 0.041 Uiso 1 1 calc R . .
C50 C 0.2941(10) -0.1005(8) 0.0163(9) 0.024(4) Uani 1 1 d U . .
C51 C 0.0990(12) -0.2016(11) -0.0740(12) 0.052(5) Uani 1 1 d . . .
H51A H 0.0592 -0.2164 -0.0386 0.079 Uiso 1 1 calc R . .
H51B H 0.1256 -0.2457 -0.0926 0.079 Uiso 1 1 calc R . .
H51C H 0.0671 -0.1746 -0.1218 0.079 Uiso 1 1 calc R . .
O4 O 0.1395(7) 0.0583(6) 0.4432(7) 0.038(3) Uani 1 1 d U . .
H4A H 0.1336 0.0531 0.3920 0.057 Uiso 1 1 calc R . .
C52 C 0.1519(11) -0.0136(10) 0.4826(11) 0.046(5) Uani 1 1 d DU . .
H52 H 0.2010 -0.0383 0.4633 0.055 Uiso 1 1 calc R . .
C53 C 0.1789(11) -0.0028(11) 0.5723(11) 0.051(5) Uani 1 1 d U . .
H53A H 0.1355 0.0272 0.5921 0.077 Uiso 1 1 calc R . .
H53B H 0.2349 0.0226 0.5843 0.077 Uiso 1 1 calc R . .
H53C H 0.1841 -0.0509 0.5999 0.077 Uiso 1 1 calc R . .
C54 C 0.075(2) -0.062(2) 0.460(2) 0.182(17) Uani 1 1 d DU . .
H54A H 0.0255 -0.0393 0.4774 0.273 Uiso 1 1 calc R . .
H54B H 0.0874 -0.1102 0.4875 0.273 Uiso 1 1 calc R . .
H54C H 0.0618 -0.0696 0.4003 0.273 Uiso 1 1 calc R . .
O5 O 0.4095(8) 0.1907(7) 0.1274(8) 0.048(3) Uani 1 1 d D . .
H5A H 0.379(11) 0.171(9) 0.074(4) 0.073 Uiso 1 1 d D . .
H5B H 0.398(11) 0.158(8) 0.171(6) 0.073 Uiso 1 1 d D . .
O6 O 0.3083(11) 0.1078(10) -0.0113(10) 0.080(5) Uani 1 1 d D . .
H6A H 0.363(8) 0.080(12) -0.001(13) 0.120 Uiso 1 1 d D . .
H6B H 0.278(12) 0.097(14) 0.034(10) 0.120 Uiso 1 1 d 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
O1 Pr1 O3 93.7(3) . . ?
O1 Pr1 O2 79.1(4) . . ?
O3 Pr1 O2 140.8(3) . . ?
O1 Pr1 N1 64.2(3) . . ?
O3 Pr1 N1 69.7(3) . . ?
O2 Pr1 N1 72.5(4) . . ?
O1 Pr1 N2 125.5(3) . . ?
O3 Pr1 N2 74.4(3) . . ?
O2 Pr1 N2 78.8(4) . . ?
N1 Pr1 N2 61.7(3) . . ?
O1 Pr1 N4 127.1(4) . . ?
O3 Pr1 N4 139.0(3) . . ?
O2 Pr1 N4 61.9(4) . . ?
N1 Pr1 N4 126.3(4) . . ?
N2 Pr1 N4 82.1(4) . . ?
O1 Pr1 N7 77.3(4) . . ?
O3 Pr1 N7 63.7(3) . . ?
O2 Pr1 N7 147.1(4) . . ?
N1 Pr1 N7 115.9(4) . . ?
N2 Pr1 N7 133.9(4) . . ?
N4 Pr1 N7 117.8(4) . . ?
O1 Pr1 N8 77.2(3) . . ?
O3 Pr1 N8 123.4(3) . . ?
O2 Pr1 N8 92.9(4) . . ?
N1 Pr1 N8 140.5(4) . . ?
N2 Pr1 N8 152.6(3) . . ?
N4 Pr1 N8 71.0(3) . . ?
N7 Pr1 N8 59.8(4) . . ?
O1 Pr1 N5 145.9(3) . . ?
O3 Pr1 N5 85.8(3) . . ?
O2 Pr1 N5 121.1(4) . . ?
N1 Pr1 N5 144.2(4) . . ?
N2 Pr1 N5 87.3(4) . . ?
N4 Pr1 N5 59.6(4) . . ?
N7 Pr1 N5 72.0(4) . . ?
N8 Pr1 N5 74.8(4) . . ?
C1 O1 Pr1 124.9(9) . . ?
C18 O2 Pr1 125.1(9) . . ?
C35 O3 Pr1 123.6(9) . . ?
C9 N1 C6 119.5(13) . . ?
C9 N1 Pr1 123.7(9) . . ?
C6 N1 Pr1 116.2(9) . . ?
C10 N2 C16 106.7(11) . . ?
C10 N2 Pr1 119.0(9) . . ?
C16 N2 Pr1 134.3(9) . . ?
C10 N3 C11 106.2(12) . . ?
C10 N3 C17 131.6(12) . . ?
C11 N3 C17 122.1(12) . . ?
C26 N4 C23 119.5(12) . . ?
C26 N4 Pr1 123.5(9) . . ?
C23 N4 Pr1 117.0(9) . . ?
C27 N5 C33 106.0(12) . . ?
C27 N5 Pr1 108.5(9) . . ?
C33 N5 Pr1 124.4(9) . . ?
C27 N6 C28 108.2(12) . . ?
C27 N6 C34 127.4(12) . . ?
C28 N6 C34 124.0(13) . . ?
C43 N7 C40 120.4(13) . . ?
C43 N7 Pr1 125.0(10) . . ?
C40 N7 Pr1 114.4(9) . . ?
C44 N8 C50 104.0(13) . . ?
C44 N8 Pr1 116.5(9) . . ?
C50 N8 Pr1 135.6(10) . . ?
C44 N9 C45 105.8(13) . . ?
C44 N9 C51 130.7(14) . . ?
C45 N9 C51 123.4(13) . . ?
O1 C1 C2 126.1(13) . . ?
O1 C1 C6 119.4(13) . . ?
C2 C1 C6 114.5(14) . . ?
C1 C2 C3 123.1(14) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C4 C3 C2 121.4(14) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 121.5(14) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C7 C5 C4 128.8(14) . . ?
C7 C5 C6 115.6(13) . . ?
C4 C5 C6 115.6(14) . . ?
N1 C6 C5 121.9(14) . . ?
N1 C6 C1 114.2(13) . . ?
C5 C6 C1 123.9(13) . . ?
C8 C7 C5 123.9(14) . . ?
C8 C7 H7 118.0 . . ?
C5 C7 H7 118.0 . . ?
C7 C8 C9 117.4(14) . . ?
C7 C8 H8 121.3 . . ?
C9 C8 H8 121.3 . . ?
N1 C9 C8 121.6(14) . . ?
N1 C9 C10 113.9(13) . . ?
C8 C9 C10 124.4(14) . . ?
N2 C10 N3 111.7(12) . . ?
N2 C10 C9 120.9(12) . . ?
N3 C10 C9 127.4(14) . . ?
C16 C11 C12 122.9(14) . . ?
C16 C11 N3 107.3(12) . . ?
C12 C11 N3 129.8(13) . . ?
C13 C12 C11 114.6(14) . . ?
C13 C12 H12 122.7 . . ?
C11 C12 H12 122.7 . . ?
C14 C13 C12 123.4(14) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C15 C14 C13 120.2(15) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 118.9(14) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C11 119.9(14) . . ?
C15 C16 N2 132.1(13) . . ?
C11 C16 N2 108.0(13) . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 C23 121.5(13) . . ?
O2 C18 C19 124.2(14) . . ?
C23 C18 C19 114.2(14) . . ?
C20 C19 C18 120.6(16) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 123.1(15) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C20 C21 C22 118.2(13) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C21 C22 C23 119.1(14) . . ?
C21 C22 C24 122.9(14) . . ?
C23 C22 C24 118.0(14) . . ?
N4 C23 C18 114.2(13) . . ?
N4 C23 C22 121.1(13) . . ?
C18 C23 C22 124.7(14) . . ?
C25 C24 C22 119.4(14) . . ?
C25 C24 H24 120.3 . . ?
C22 C24 H24 120.3 . . ?
C24 C25 C26 119.7(14) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N4 C26 C25 122.1(14) . . ?
N4 C26 C27 111.7(12) . . ?
C25 C26 C27 126.1(13) . . ?
N5 C27 N6 111.4(13) . . ?
N5 C27 C26 122.0(14) . . ?
N6 C27 C26 126.5(13) . . ?
N6 C28 C33 105.2(13) . . ?
N6 C28 C29 134.2(15) . . ?
C33 C28 C29 120.6(15) . . ?
C30 C29 C28 120.1(18) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.4(17) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 123.6(17) . . ?
C30 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C33 C32 C31 114.8(17) . . ?
C33 C32 H32 122.6 . . ?
C31 C32 H32 122.6 . . ?
C28 C33 C32 121.3(15) . . ?
C28 C33 N5 108.9(13) . . ?
C32 C33 N5 129.5(14) . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C36 122.8(14) . . ?
O3 C35 C40 118.3(12) . . ?
C36 C35 C40 118.9(13) . . ?
C37 C36 C35 120.5(15) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 122.0(15) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 119.8(13) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C41 C39 C38 124.8(15) . . ?
C41 C39 C40 116.9(14) . . ?
C38 C39 C40 118.3(13) . . ?
N7 C40 C35 118.0(12) . . ?
N7 C40 C39 121.8(12) . . ?
C35 C40 C39 120.2(12) . . ?
C39 C41 C42 121.0(15) . . ?
C39 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 118.1(15) . . ?
C41 C42 H42 120.9 . . ?
C43 C42 H42 120.9 . . ?
N7 C43 C42 121.8(15) . . ?
N7 C43 C44 113.9(13) . . ?
C42 C43 C44 124.3(14) . . ?
N8 C44 N9 114.0(14) . . ?
N8 C44 C43 121.8(13) . . ?
N9 C44 C43 124.2(14) . . ?
N9 C45 C50 105.2(14) . . ?
N9 C45 C46 133.5(16) . . ?
C50 C45 C46 121.2(18) . . ?
C47 C46 C45 117.9(17) . . ?
C47 C46 H46 121.1 . . ?
C45 C46 H46 121.1 . . ?
C46 C47 C48 122.4(18) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C49 C48 C47 122.0(19) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C50 115.2(17) . . ?
C48 C49 H49 122.4 . . ?
C50 C49 H49 122.4 . . ?
N8 C50 C45 110.9(14) . . ?
N8 C50 C49 127.9(15) . . ?
C45 C50 C49 121.1(15) . . ?
N9 C51 H51A 109.5 . . ?
N9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 O4 H4A 109.5 . . ?
O4 C52 C53 108.7(15) . . ?
O4 C52 C54 113(2) . . ?
C53 C52 C54 113(2) . . ?
O4 C52 H52 107.4 . . ?
C53 C52 H52 107.4 . . ?
C54 C52 H52 107.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H5A O5 H5B 109(3) . . ?
H6A O6 H6B 109(3) . . ?
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
Pr1 O1 2.388(10) . ?
Pr1 O3 2.418(10) . ?
Pr1 O2 2.440(10) . ?
Pr1 N1 2.622(12) . ?
Pr1 N2 2.638(12) . ?
Pr1 N4 2.688(12) . ?
Pr1 N7 2.696(12) . ?
Pr1 N8 2.800(12) . ?
Pr1 N5 2.847(13) . ?
O1 C1 1.295(17) . ?
O2 C18 1.288(17) . ?
O3 C35 1.363(16) . ?
N1 C9 1.330(18) . ?
N1 C6 1.372(18) . ?
N2 C10 1.348(18) . ?
N2 C16 1.410(18) . ?
N3 C10 1.375(18) . ?
N3 C11 1.415(19) . ?
N3 C17 1.490(19) . ?
N4 C26 1.360(18) . ?
N4 C23 1.365(18) . ?
N5 C27 1.319(18) . ?
N5 C33 1.413(19) . ?
N6 C27 1.373(19) . ?
N6 C28 1.383(19) . ?
N6 C34 1.478(19) . ?
N7 C43 1.338(19) . ?
N7 C40 1.351(18) . ?
N8 C44 1.322(18) . ?
N8 C50 1.381(19) . ?
N9 C44 1.373(19) . ?
N9 C45 1.39(2) . ?
N9 C51 1.46(2) . ?
C1 C2 1.39(2) . ?
C1 C6 1.47(2) . ?
C2 C3 1.41(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.43(2) . ?
C4 H4 0.9500 . ?
C5 C7 1.37(2) . ?
C5 C6 1.45(2) . ?
C7 C8 1.36(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.44(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.46(2) . ?
C11 C16 1.40(2) . ?
C11 C12 1.41(2) . ?
C12 C13 1.39(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.39(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.38(2) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.41(2) . ?
C18 C19 1.44(2) . ?
C19 C20 1.42(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.38(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.39(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.43(2) . ?
C22 C24 1.44(2) . ?
C24 C25 1.37(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.41(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.46(2) . ?
C28 C33 1.40(2) . ?
C28 C29 1.40(2) . ?
C29 C30 1.34(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.39(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.43(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.40(2) . ?
C32 H32 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.40(2) . ?
C35 C40 1.43(2) . ?
C36 C37 1.40(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.39(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.42(2) . ?
C38 H38 0.9500 . ?
C39 C41 1.40(2) . ?
C39 C40 1.45(2) . ?
C41 C42 1.40(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.43(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.48(2) . ?
C45 C50 1.40(2) . ?
C45 C46 1.42(2) . ?
C46 C47 1.36(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.42(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.40(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.46(2) . ?
C49 H49 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O4 C52 1.45(2) . ?
O4 H4A 0.8400 . ?
C52 C53 1.47(2) . ?
C52 C54 1.484(19) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O5 H5A 0.98(2) . ?
O5 H5B 0.98(2) . ?
O6 H6A 0.98(2) . ?
O6 H6B 0.99(2) . ?
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
O4 H4A O3 0.84 1.95 2.781(14) 168.9 .
O5 H5A O6 0.98(2) 1.99(6) 2.93(2) 162(12) .
O5 H5B O2 0.98(2) 1.91(11) 2.758(16) 143(15) .
O6 H6B O1 0.99(2) 1.86(6) 2.83(2) 165(20) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Pr1 O1 C1 57.1(12) . . . . ?
O2 Pr1 O1 C1 -84.0(12) . . . . ?
N1 Pr1 O1 C1 -8.2(11) . . . . ?
N2 Pr1 O1 C1 -16.4(13) . . . . ?
N4 Pr1 O1 C1 -125.6(11) . . . . ?
N7 Pr1 O1 C1 119.0(12) . . . . ?
N8 Pr1 O1 C1 -179.5(12) . . . . ?
N5 Pr1 O1 C1 145.1(11) . . . . ?
O1 Pr1 O2 C18 -148.9(11) . . . . ?
O3 Pr1 O2 C18 128.6(11) . . . . ?
N1 Pr1 O2 C18 144.9(12) . . . . ?
N2 Pr1 O2 C18 81.2(11) . . . . ?
N4 Pr1 O2 C18 -5.8(10) . . . . ?
N7 Pr1 O2 C18 -104.2(12) . . . . ?
N8 Pr1 O2 C18 -72.5(11) . . . . ?
N5 Pr1 O2 C18 1.4(12) . . . . ?
O1 Pr1 O3 C35 61.2(10) . . . . ?
O2 Pr1 O3 C35 138.5(9) . . . . ?
N1 Pr1 O3 C35 121.9(10) . . . . ?
N2 Pr1 O3 C35 -173.0(10) . . . . ?
N4 Pr1 O3 C35 -115.5(10) . . . . ?
N7 Pr1 O3 C35 -12.7(9) . . . . ?
N8 Pr1 O3 C35 -16.0(11) . . . . ?
N5 Pr1 O3 C35 -84.6(10) . . . . ?
O1 Pr1 N1 C9 179.3(12) . . . . ?
O3 Pr1 N1 C9 74.5(11) . . . . ?
O2 Pr1 N1 C9 -94.6(11) . . . . ?
N2 Pr1 N1 C9 -8.2(10) . . . . ?
N4 Pr1 N1 C9 -62.2(12) . . . . ?
N7 Pr1 N1 C9 119.7(10) . . . . ?
N8 Pr1 N1 C9 -167.2(9) . . . . ?
N5 Pr1 N1 C9 24.7(14) . . . . ?
O1 Pr1 N1 C6 8.7(9) . . . . ?
O3 Pr1 N1 C6 -96.1(10) . . . . ?
O2 Pr1 N1 C6 94.8(10) . . . . ?
N2 Pr1 N1 C6 -178.8(11) . . . . ?
N4 Pr1 N1 C6 127.2(10) . . . . ?
N7 Pr1 N1 C6 -50.9(11) . . . . ?
N8 Pr1 N1 C6 22.2(13) . . . . ?
N5 Pr1 N1 C6 -145.8(9) . . . . ?
O1 Pr1 N2 C10 12.4(12) . . . . ?
O3 Pr1 N2 C10 -71.0(10) . . . . ?
O2 Pr1 N2 C10 80.1(10) . . . . ?
N1 Pr1 N2 C10 4.1(10) . . . . ?
N4 Pr1 N2 C10 142.9(11) . . . . ?
N7 Pr1 N2 C10 -95.8(11) . . . . ?
N8 Pr1 N2 C10 154.3(10) . . . . ?
N5 Pr1 N2 C10 -157.4(11) . . . . ?
O1 Pr1 N2 C16 -168.4(11) . . . . ?
O3 Pr1 N2 C16 108.3(12) . . . . ?
O2 Pr1 N2 C16 -100.6(12) . . . . ?
N1 Pr1 N2 C16 -176.7(13) . . . . ?
N4 Pr1 N2 C16 -37.8(12) . . . . ?
N7 Pr1 N2 C16 83.5(13) . . . . ?
N8 Pr1 N2 C16 -26.5(17) . . . . ?
N5 Pr1 N2 C16 21.9(12) . . . . ?
O1 Pr1 N4 C26 -124.7(10) . . . . ?
O3 Pr1 N4 C26 51.2(13) . . . . ?
O2 Pr1 N4 C26 -172.4(12) . . . . ?
N1 Pr1 N4 C26 152.2(10) . . . . ?
N2 Pr1 N4 C26 106.2(11) . . . . ?
N7 Pr1 N4 C26 -29.7(12) . . . . ?
N8 Pr1 N4 C26 -68.3(11) . . . . ?
N5 Pr1 N4 C26 14.7(10) . . . . ?
O1 Pr1 N4 C23 51.6(11) . . . . ?
O3 Pr1 N4 C23 -132.5(9) . . . . ?
O2 Pr1 N4 C23 4.0(9) . . . . ?
N1 Pr1 N4 C23 -31.5(11) . . . . ?
N2 Pr1 N4 C23 -77.5(10) . . . . ?
N7 Pr1 N4 C23 146.6(9) . . . . ?
N8 Pr1 N4 C23 108.0(10) . . . . ?
N5 Pr1 N4 C23 -168.9(11) . . . . ?
O1 Pr1 N5 C27 84.4(11) . . . . ?
O3 Pr1 N5 C27 174.9(10) . . . . ?
O2 Pr1 N5 C27 -35.4(11) . . . . ?
N1 Pr1 N5 C27 -139.2(9) . . . . ?
N2 Pr1 N5 C27 -110.5(10) . . . . ?
N4 Pr1 N5 C27 -28.1(9) . . . . ?
N7 Pr1 N5 C27 111.3(10) . . . . ?
N8 Pr1 N5 C27 48.6(10) . . . . ?
O1 Pr1 N5 C33 -41.2(14) . . . . ?
O3 Pr1 N5 C33 49.3(11) . . . . ?
O2 Pr1 N5 C33 -161.0(10) . . . . ?
N1 Pr1 N5 C33 95.2(12) . . . . ?
N2 Pr1 N5 C33 123.9(11) . . . . ?
N4 Pr1 N5 C33 -153.6(12) . . . . ?
N7 Pr1 N5 C33 -14.3(11) . . . . ?
N8 Pr1 N5 C33 -77.0(11) . . . . ?
O1 Pr1 N7 C43 86.0(12) . . . . ?
O3 Pr1 N7 C43 -173.2(13) . . . . ?
O2 Pr1 N7 C43 41.0(15) . . . . ?
N1 Pr1 N7 C43 138.8(11) . . . . ?
N2 Pr1 N7 C43 -146.4(11) . . . . ?
N4 Pr1 N7 C43 -39.5(13) . . . . ?
N8 Pr1 N7 C43 3.6(11) . . . . ?
N5 Pr1 N7 C43 -78.9(12) . . . . ?
O1 Pr1 N7 C40 -89.8(10) . . . . ?
O3 Pr1 N7 C40 11.0(9) . . . . ?
O2 Pr1 N7 C40 -134.8(9) . . . . ?
N1 Pr1 N7 C40 -37.0(11) . . . . ?
N2 Pr1 N7 C40 37.8(12) . . . . ?
N4 Pr1 N7 C40 144.7(9) . . . . ?
N8 Pr1 N7 C40 -172.2(11) . . . . ?
N5 Pr1 N7 C40 105.3(10) . . . . ?
O1 Pr1 N8 C44 -94.9(10) . . . . ?
O3 Pr1 N8 C44 -8.8(11) . . . . ?
O2 Pr1 N8 C44 -173.0(10) . . . . ?
N1 Pr1 N8 C44 -107.3(11) . . . . ?
N2 Pr1 N8 C44 116.1(11) . . . . ?
N4 Pr1 N8 C44 128.1(11) . . . . ?
N7 Pr1 N8 C44 -12.3(9) . . . . ?
N5 Pr1 N8 C44 65.5(10) . . . . ?
O1 Pr1 N8 C50 111.7(14) . . . . ?
O3 Pr1 N8 C50 -162.3(12) . . . . ?
O2 Pr1 N8 C50 33.6(13) . . . . ?
N1 Pr1 N8 C50 99.3(13) . . . . ?
N2 Pr1 N8 C50 -37.3(17) . . . . ?
N4 Pr1 N8 C50 -25.4(13) . . . . ?
N7 Pr1 N8 C50 -165.7(14) . . . . ?
N5 Pr1 N8 C50 -87.9(13) . . . . ?
Pr1 O1 C1 C2 -172.0(12) . . . . ?
Pr1 O1 C1 C6 7(2) . . . . ?
O1 C1 C2 C3 178.7(15) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C7 -177.9(15) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C9 N1 C6 C5 1(2) . . . . ?
Pr1 N1 C6 C5 172.0(10) . . . . ?
C9 N1 C6 C1 -179.9(13) . . . . ?
Pr1 N1 C6 C1 -8.9(16) . . . . ?
C7 C5 C6 N1 -3(2) . . . . ?
C4 C5 C6 N1 178.6(13) . . . . ?
C7 C5 C6 C1 178.1(14) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
O1 C1 C6 N1 2(2) . . . . ?
C2 C1 C6 N1 -178.7(13) . . . . ?
O1 C1 C6 C5 -178.7(14) . . . . ?
C2 C1 C6 C5 0(2) . . . . ?
C4 C5 C7 C8 179.8(15) . . . . ?
C6 C5 C7 C8 1(2) . . . . ?
C5 C7 C8 C9 2(2) . . . . ?
C6 N1 C9 C8 2(2) . . . . ?
Pr1 N1 C9 C8 -168.0(10) . . . . ?
C6 N1 C9 C10 -178.8(13) . . . . ?
Pr1 N1 C9 C10 10.9(16) . . . . ?
C7 C8 C9 N1 -4(2) . . . . ?
C7 C8 C9 C10 177.7(14) . . . . ?
C16 N2 C10 N3 -1.1(16) . . . . ?
Pr1 N2 C10 N3 178.3(8) . . . . ?
C16 N2 C10 C9 179.9(12) . . . . ?
Pr1 N2 C10 C9 -0.7(17) . . . . ?
C11 N3 C10 N2 1.3(16) . . . . ?
C17 N3 C10 N2 -179.5(15) . . . . ?
C11 N3 C10 C9 -179.8(14) . . . . ?
C17 N3 C10 C9 -1(3) . . . . ?
N1 C9 C10 N2 -6.4(19) . . . . ?
C8 C9 C10 N2 172.4(14) . . . . ?
N1 C9 C10 N3 174.8(13) . . . . ?
C8 C9 C10 N3 -6(2) . . . . ?
C10 N3 C11 C16 -1.0(15) . . . . ?
C17 N3 C11 C16 179.8(13) . . . . ?
C10 N3 C11 C12 177.6(15) . . . . ?
C17 N3 C11 C12 -2(2) . . . . ?
C16 C11 C12 C13 0(2) . . . . ?
N3 C11 C12 C13 -178.4(14) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C14 C15 C16 C11 -1(2) . . . . ?
C14 C15 C16 N2 178.6(14) . . . . ?
C12 C11 C16 C15 1(2) . . . . ?
N3 C11 C16 C15 179.9(13) . . . . ?
C12 C11 C16 N2 -178.3(13) . . . . ?
N3 C11 C16 N2 0.3(15) . . . . ?
C10 N2 C16 C15 -179.1(15) . . . . ?
Pr1 N2 C16 C15 2(2) . . . . ?
C10 N2 C16 C11 0.5(15) . . . . ?
Pr1 N2 C16 C11 -178.8(9) . . . . ?
Pr1 O2 C18 C23 7(2) . . . . ?
Pr1 O2 C18 C19 -178.0(10) . . . . ?
O2 C18 C19 C20 -177.4(14) . . . . ?
C23 C18 C19 C20 -2(2) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C19 C20 C21 C22 2(2) . . . . ?
C20 C21 C22 C23 -3(2) . . . . ?
C20 C21 C22 C24 177.0(14) . . . . ?
C26 N4 C23 C18 174.1(13) . . . . ?
Pr1 N4 C23 C18 -2.4(16) . . . . ?
C26 N4 C23 C22 -5(2) . . . . ?
Pr1 N4 C23 C22 178.5(10) . . . . ?
O2 C18 C23 N4 -3(2) . . . . ?
C19 C18 C23 N4 -177.9(12) . . . . ?
O2 C18 C23 C22 176.5(13) . . . . ?
C19 C18 C23 C22 1(2) . . . . ?
C21 C22 C23 N4 -179.4(13) . . . . ?
C24 C22 C23 N4 0(2) . . . . ?
C21 C22 C23 C18 2(2) . . . . ?
C24 C22 C23 C18 -178.6(14) . . . . ?
C21 C22 C24 C25 -176.5(15) . . . . ?
C23 C22 C24 C25 4(2) . . . . ?
C22 C24 C25 C26 -3(2) . . . . ?
C23 N4 C26 C25 6(2) . . . . ?
Pr1 N4 C26 C25 -178.1(10) . . . . ?
C23 N4 C26 C27 -176.5(12) . . . . ?
Pr1 N4 C26 C27 -0.3(17) . . . . ?
C24 C25 C26 N4 -1(2) . . . . ?
C24 C25 C26 C27 -179.0(15) . . . . ?
C33 N5 C27 N6 1.5(16) . . . . ?
Pr1 N5 C27 N6 -134.2(10) . . . . ?
C33 N5 C27 C26 -179.1(13) . . . . ?
Pr1 N5 C27 C26 45.2(16) . . . . ?
C28 N6 C27 N5 1.4(17) . . . . ?
C34 N6 C27 N5 175.3(14) . . . . ?
C28 N6 C27 C26 -178.0(14) . . . . ?
C34 N6 C27 C26 -4(2) . . . . ?
N4 C26 C27 N5 -33(2) . . . . ?
C25 C26 C27 N5 144.4(15) . . . . ?
N4 C26 C27 N6 146.0(14) . . . . ?
C25 C26 C27 N6 -36(2) . . . . ?
C27 N6 C28 C33 -3.7(16) . . . . ?
C34 N6 C28 C33 -177.8(14) . . . . ?
C27 N6 C28 C29 175.7(18) . . . . ?
C34 N6 C28 C29 2(3) . . . . ?
N6 C28 C29 C30 -178.9(18) . . . . ?
C33 C28 C29 C30 0(3) . . . . ?
C28 C29 C30 C31 -3(3) . . . . ?
C29 C30 C31 C32 4(3) . . . . ?
C30 C31 C32 C33 -3(2) . . . . ?
N6 C28 C33 C32 179.9(13) . . . . ?
C29 C28 C33 C32 0(2) . . . . ?
N6 C28 C33 N5 4.7(16) . . . . ?
C29 C28 C33 N5 -174.9(15) . . . . ?
C31 C32 C33 C28 1(2) . . . . ?
C31 C32 C33 N5 175.0(15) . . . . ?
C27 N5 C33 C28 -3.9(16) . . . . ?
Pr1 N5 C33 C28 122.8(11) . . . . ?
C27 N5 C33 C32 -178.6(15) . . . . ?
Pr1 N5 C33 C32 -52.0(19) . . . . ?
Pr1 O3 C35 C36 -167.5(11) . . . . ?
Pr1 O3 C35 C40 13.5(17) . . . . ?
O3 C35 C36 C37 -179.2(15) . . . . ?
C40 C35 C36 C37 0(2) . . . . ?
C35 C36 C37 C38 0(3) . . . . ?
C36 C37 C38 C39 3(3) . . . . ?
C37 C38 C39 C41 176.1(16) . . . . ?
C37 C38 C39 C40 -6(2) . . . . ?
C43 N7 C40 C35 174.7(13) . . . . ?
Pr1 N7 C40 C35 -9.2(16) . . . . ?
C43 N7 C40 C39 -3(2) . . . . ?
Pr1 N7 C40 C39 173.4(10) . . . . ?
O3 C35 C40 N7 -1(2) . . . . ?
C36 C35 C40 N7 179.7(13) . . . . ?
O3 C35 C40 C39 176.1(12) . . . . ?
C36 C35 C40 C39 -3(2) . . . . ?
C41 C39 C40 N7 1(2) . . . . ?
C38 C39 C40 N7 -176.5(14) . . . . ?
C41 C39 C40 C35 -176.0(13) . . . . ?
C38 C39 C40 C35 6(2) . . . . ?
C38 C39 C41 C42 177.4(15) . . . . ?
C40 C39 C41 C42 0(2) . . . . ?
C39 C41 C42 C43 0(2) . . . . ?
C40 N7 C43 C42 3(2) . . . . ?
Pr1 N7 C43 C42 -172.7(11) . . . . ?
C40 N7 C43 C44 180.0(12) . . . . ?
Pr1 N7 C43 C44 4.4(18) . . . . ?
C41 C42 C43 N7 -2(2) . . . . ?
C41 C42 C43 C44 -178.6(14) . . . . ?
C50 N8 C44 N9 1.6(16) . . . . ?
Pr1 N8 C44 N9 -159.6(9) . . . . ?
C50 N8 C44 C43 -177.7(13) . . . . ?
Pr1 N8 C44 C43 21.1(17) . . . . ?
C45 N9 C44 N8 -2.4(17) . . . . ?
C51 N9 C44 N8 -179.7(16) . . . . ?
C45 N9 C44 C43 176.9(13) . . . . ?
C51 N9 C44 C43 0(3) . . . . ?
N7 C43 C44 N8 -18(2) . . . . ?
C42 C43 C44 N8 159.4(14) . . . . ?
N7 C43 C44 N9 163.2(13) . . . . ?
C42 C43 C44 N9 -20(2) . . . . ?
C44 N9 C45 C50 2.0(16) . . . . ?
C51 N9 C45 C50 179.6(15) . . . . ?
C44 N9 C45 C46 177.5(17) . . . . ?
C51 N9 C45 C46 -5(3) . . . . ?
N9 C45 C46 C47 -177.9(17) . . . . ?
C50 C45 C46 C47 -3(2) . . . . ?
C45 C46 C47 C48 1(3) . . . . ?
C46 C47 C48 C49 -1(3) . . . . ?
C47 C48 C49 C50 3(2) . . . . ?
C44 N8 C50 C45 -0.2(16) . . . . ?
Pr1 N8 C50 C45 155.4(10) . . . . ?
C44 N8 C50 C49 176.9(14) . . . . ?
Pr1 N8 C50 C49 -27(2) . . . . ?
N9 C45 C50 N8 -1.2(16) . . . . ?
C46 C45 C50 N8 -177.4(14) . . . . ?
N9 C45 C50 C49 -178.5(13) . . . . ?
C46 C45 C50 C49 5(2) . . . . ?
C48 C49 C50 N8 178.2(14) . . . . ?
C48 C49 C50 C45 -5(2) . . . . ?
