#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:50:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179599 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/63/4506332.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_4506332
loop_
_publ_author_name
'Gu, Jinzhong'
'Gao, Zhuqing'
'Tang, Yu'
_publ_section_title
;
 pH and Auxiliary Ligand Influence on the Structural Variations of
 5(2′-Carboxylphenyl) Nicotate Coordination Polymers
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3312
_journal_paper_doi               10.1021/cg300442b
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C38 H27 N4 O10 Pr'
_chemical_formula_weight         840.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.179(4)
_cell_angle_beta                 96.766(5)
_cell_angle_gamma                104.724(4)
_cell_formula_units_Z            2
_cell_length_a                   9.173(5)
_cell_length_b                   13.657(7)
_cell_length_c                   14.292(7)
_cell_measurement_temperature    296(2)
_cell_volume                     1697.1(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12305
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  0.7142
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.111
_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     480
_refine_ls_number_reflns         6221
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0201P)²+2.9240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                5227
_reflns_number_total             6221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300442b_si_002.cif
_cod_data_source_block           p-1_(Compound_9)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506332
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.2886(5) 0.7086(3) 0.2214(3) 0.0386(11) Uani 1 1 d .
C12 C 0.3966(5) 0.9179(4) 0.2857(3) 0.0289(11) Uani 1 1 d .
H12 H 0.4310 0.9884 0.3062 0.035 Uiso 1 1 calc R
C10 C 0.2194(6) 0.7573(4) 0.2815(3) 0.0336(12) Uani 1 1 d .
H10 H 0.1327 0.7187 0.3011 0.040 Uiso 1 1 calc R
C13 C 0.1771(5) 0.9091(4) 0.3819(3) 0.0262(11) Uani 1 1 d .
C11 C 0.2678(5) 0.8608(3) 0.3163(3) 0.0242(10) Uani 1 1 d .
O4 O 0.0657(4) 0.8499(2) 0.4076(2) 0.0331(8) Uani 1 1 d .
O3 O 0.2205(4) 1.0053(2) 0.4063(2) 0.0352(8) Uani 1 1 d .
Pr1 Pr 0.87299(3) 0.85932(2) 0.513832(19) 0.02178(8) Uani 1 1 d .
O6 O 0.8335(4) 0.7895(3) 0.6677(2) 0.0350(8) Uani 1 1 d .
N4 N 0.7665(4) 0.6674(3) 0.4241(3) 0.0307(9) Uani 1 1 d .
O1 O 0.7194(4) 0.8672(3) 0.3635(2) 0.0373(9) Uani 1 1 d .
O5 O 1.0163(4) 0.7502(3) 0.5974(2) 0.0378(9) Uani 1 1 d .
N3 N 0.5789(4) 0.7667(3) 0.5053(3) 0.0318(10) Uani 1 1 d .
C35 C 0.6156(6) 0.6182(4) 0.4129(3) 0.0321(12) Uani 1 1 d .
O2 O 0.9007(4) 1.0120(3) 0.3993(2) 0.0350(8) Uani 1 1 d .
C31 C 0.5171(5) 0.6699(4) 0.4576(3) 0.0319(12) Uani 1 1 d .
C19 C 0.9309(6) 0.7098(4) 0.8336(4) 0.0340(12) Uani 1 1 d .
H19 H 0.8293 0.7109 0.8261 0.041 Uiso 1 1 calc R
C1 C 0.7915(5) 0.9489(4) 0.3404(3) 0.0262(11) Uani 1 1 d .
C14 C 0.9496(6) 0.7555(4) 0.6687(4) 0.0305(11) Uani 1 1 d .
C2 C 0.7560(5) 0.9684(3) 0.2409(3) 0.0247(10) Uani 1 1 d .
C7 C 0.6106(5) 0.9262(4) 0.1861(3) 0.0277(11) Uani 1 1 d .
C8 C 0.4741(5) 0.8705(4) 0.2251(3) 0.0270(11) Uani 1 1 d .
C30 C 0.3616(6) 0.6186(4) 0.4526(4) 0.0402(13) Uani 1 1 d .
O7 O 0.8297(5) 0.4844(3) 0.8767(3) 0.0671(13) Uani 1 1 d D
H7 H 0.7924 0.4255 0.8429 0.08(2) Uiso 1 1 d RD
C15 C 1.0129(6) 0.7265(4) 0.7597(3) 0.0303(11) Uani 1 1 d .
C3 C 0.8759(6) 1.0167(4) 0.1972(4) 0.0337(12) Uani 1 1 d .
H3 H 0.9717 1.0460 0.2336 0.040 Uiso 1 1 calc R
C38 C 0.8567(6) 0.6186(4) 0.3855(4) 0.0423(14) Uani 1 1 d .
H38 H 0.9605 0.6514 0.3942 0.051 Uiso 1 1 calc R
C9 C 0.4142(6) 0.7661(4) 0.1951(4) 0.0361(12) Uani 1 1 d .
H9 H 0.4645 0.7334 0.1537 0.043 Uiso 1 1 calc R
C27 C 0.4874(6) 0.8133(4) 0.5454(4) 0.0419(14) Uani 1 1 d .
H27 H 0.5286 0.8806 0.5762 0.050 Uiso 1 1 calc R
C34 C 0.5544(7) 0.5179(4) 0.3615(4) 0.0435(14) Uani 1 1 d .
C18 C 0.9988(6) 0.6913(4) 0.9189(3) 0.0355(12) Uani 1 1 d .
C20 C 0.9165(6) 0.6797(4) 1.0031(3) 0.0382(13) Uani 1 1 d .
C24 C 0.7237(7) 0.5969(5) 1.0892(4) 0.0559(16) Uani 1 1 d .
H24 H 0.6441 0.5407 1.0935 0.067 Uiso 1 1 calc R
C16 C 1.1632(6) 0.7233(4) 0.7740(4) 0.0418(13) Uani 1 1 d .
H16 H 1.2189 0.7334 0.7240 0.050 Uiso 1 1 calc R
N2 N 1.2327(5) 0.7065(4) 0.8550(4) 0.0557(14) Uani 1 1 d .
C5 C 0.7154(7) 0.9798(5) 0.0469(4) 0.0540(16) Uani 1 1 d .
H5 H 0.7015 0.9820 -0.0182 0.065 Uiso 1 1 calc R
C25 C 0.7977(6) 0.5965(4) 1.0092(4) 0.0410(13) Uani 1 1 d .
C4 C 0.8556(7) 1.0221(4) 0.1008(4) 0.0462(15) Uani 1 1 d .
H4 H 0.9373 1.0545 0.0727 0.055 Uiso 1 1 calc R
C6 C 0.5930(6) 0.9332(4) 0.0901(4) 0.0459(14) Uani 1 1 d .
H6 H 0.4970 0.9062 0.0533 0.055 Uiso 1 1 calc R
O8 O 0.6285(6) 0.4338(4) 0.9457(5) 0.122(2) Uani 1 1 d .
C29 C 0.2726(6) 0.6716(5) 0.4991(4) 0.0494(16) Uani 1 1 d .
H29 H 0.1700 0.6395 0.4986 0.059 Uiso 1 1 calc R
C17 C 1.1503(7) 0.6906(5) 0.9251(4) 0.0527(16) Uani 1 1 d .
H17 H 1.1976 0.6783 0.9819 0.063 Uiso 1 1 calc R
C26 C 0.7420(8) 0.5001(5) 0.9370(5) 0.0623(18) Uani 1 1 d .
C28 C 0.3330(6) 0.7684(5) 0.5448(4) 0.0473(15) Uani 1 1 d .
H28 H 0.2734 0.8042 0.5751 0.057 Uiso 1 1 calc R
C21 C 0.9595(7) 0.7600(4) 1.0768(4) 0.0506(15) Uani 1 1 d .
H21 H 1.0393 0.8165 1.0734 0.061 Uiso 1 1 calc R
C37 C 0.8050(8) 0.5200(4) 0.3322(4) 0.0550(16) Uani 1 1 d .
H37 H 0.8728 0.4890 0.3052 0.066 Uiso 1 1 calc R
C32 C 0.3050(7) 0.5173(5) 0.4008(5) 0.0588(18) Uani 1 1 d .
H32 H 0.2023 0.4834 0.3971 0.071 Uiso 1 1 calc R
C33 C 0.3944(7) 0.4691(5) 0.3573(5) 0.0596(18) Uani 1 1 d .
H33 H 0.3526 0.4030 0.3237 0.071 Uiso 1 1 calc R
C22 C 0.8877(8) 0.7597(5) 1.1563(4) 0.0564(17) Uani 1 1 d .
H22 H 0.9218 0.8144 1.2066 0.068 Uiso 1 1 calc R
C23 C 0.7673(8) 0.6795(6) 1.1614(4) 0.0596(18) Uani 1 1 d .
H23 H 0.7150 0.6807 1.2134 0.071 Uiso 1 1 calc R
C36 C 0.6544(8) 0.4705(5) 0.3203(4) 0.0579(17) Uani 1 1 d .
H36 H 0.6178 0.4050 0.2848 0.069 Uiso 1 1 calc R
O9 O 0.5451(5) 0.7047(5) 0.8919(4) 0.0952(17) Uani 1 1 d D
H1W H 0.4524 0.7055 0.8805 0.114 Uiso 1 1 d R
H2W H 0.5417 0.6668 0.9343 0.19(6) Uiso 1 1 d RD
O10 O 0.6590(10) 0.8763(6) 0.7976(5) 0.187(4) Uani 1 1 d .
H3W H 0.7104 0.8519 0.7597 0.225 Uiso 1 1 d R
H4W H 0.6246 0.8262 0.8260 0.225 Uiso 1 1 d R
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
C10 N1 C9 116.5(4) . .
C8 C12 C11 120.4(4) . .
C8 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
N1 C10 C11 124.4(5) . .
N1 C10 H10 117.8 . .
C11 C10 H10 117.8 . .
O4 C13 O3 125.5(4) . .
O4 C13 C11 117.2(4) . .
O3 C13 C11 117.3(4) . .
C10 C11 C12 117.3(4) . .
C10 C11 C13 120.0(4) . .
C12 C11 C13 122.6(4) . .
C13 O4 Pr1 138.6(3) . 1_455
C13 O3 Pr1 138.2(3) . 2_676
O2 Pr1 O3 74.38(11) 2_776 2_676
O2 Pr1 O1 127.52(11) 2_776 .
O3 Pr1 O1 89.09(12) 2_676 .
O2 Pr1 O4 77.55(11) 2_776 1_655
O3 Pr1 O4 136.17(11) 2_676 1_655
O1 Pr1 O4 82.03(12) . 1_655
O2 Pr1 O6 88.63(11) 2_776 .
O3 Pr1 O6 81.46(11) 2_676 .
O1 Pr1 O6 138.52(11) . .
O4 Pr1 O6 130.88(11) 1_655 .
O2 Pr1 O5 78.09(12) 2_776 .
O3 Pr1 O5 125.28(12) 2_676 .
O1 Pr1 O5 143.81(11) . .
O4 Pr1 O5 79.59(11) 1_655 .
O6 Pr1 O5 51.35(10) . .
O2 Pr1 N4 144.56(12) 2_776 .
O3 Pr1 N4 139.33(12) 2_676 .
O1 Pr1 N4 74.04(12) . .
O4 Pr1 N4 78.77(11) 1_655 .
O6 Pr1 N4 87.27(12) . .
O5 Pr1 N4 71.97(12) . .
O2 Pr1 N3 147.56(12) 2_776 .
O3 Pr1 N3 77.65(12) 2_676 .
O1 Pr1 N3 67.39(11) . .
O4 Pr1 N3 134.85(12) 1_655 .
O6 Pr1 N3 71.13(11) . .
O5 Pr1 N3 105.85(12) . .
N4 Pr1 N3 61.74(12) . .
O2 Pr1 O2 78.59(11) 2_776 .
O3 Pr1 O2 73.05(11) 2_676 .
O1 Pr1 O2 48.94(10) . .
O4 Pr1 O2 68.86(10) 1_655 .
O6 Pr1 O2 153.72(10) . .
O5 Pr1 O2 144.01(10) . .
N4 Pr1 O2 116.31(11) . .
N3 Pr1 O2 108.57(11) . .
O2 Pr1 Pr1 42.46(8) 2_776 2_776
O3 Pr1 Pr1 68.73(8) 2_676 2_776
O1 Pr1 Pr1 85.07(8) . 2_776
O4 Pr1 Pr1 67.79(8) 1_655 2_776
O6 Pr1 Pr1 127.09(8) . 2_776
O5 Pr1 Pr1 115.66(8) . 2_776
N4 Pr1 Pr1 142.69(9) . 2_776
N3 Pr1 Pr1 136.63(9) . 2_776
O2 Pr1 Pr1 36.13(7) . 2_776
C14 O6 Pr1 92.9(3) . .
C38 N4 C35 118.0(4) . .
C38 N4 Pr1 121.2(3) . .
C35 N4 Pr1 120.8(3) . .
C1 O1 Pr1 103.1(3) . .
C14 O5 Pr1 92.8(3) . .
C27 N3 C31 117.6(4) . .
C27 N3 Pr1 121.5(3) . .
C31 N3 Pr1 120.9(3) . .
N4 C35 C34 122.1(5) . .
N4 C35 C31 118.2(4) . .
C34 C35 C31 119.7(5) . .
C1 O2 Pr1 169.8(3) . 2_776
C1 O2 Pr1 86.6(3) . .
Pr1 O2 Pr1 101.41(11) 2_776 .
N3 C31 C30 122.1(5) . .
N3 C31 C35 118.2(4) . .
C30 C31 C35 119.7(5) . .
C15 C19 C18 120.4(5) . .
C15 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
O1 C1 O2 120.4(4) . .
O1 C1 C2 119.1(4) . .
O2 C1 C2 120.3(4) . .
O5 C14 O6 121.6(4) . .
O5 C14 C15 119.7(4) . .
O6 C14 C15 118.7(4) . .
C3 C2 C7 119.1(4) . .
C3 C2 C1 118.3(4) . .
C7 C2 C1 121.8(4) . .
C6 C7 C2 118.4(4) . .
C6 C7 C8 117.8(4) . .
C2 C7 C8 123.7(4) . .
C9 C8 C12 116.8(4) . .
C9 C8 C7 119.0(4) . .
C12 C8 C7 124.0(4) . .
C29 C30 C31 117.2(5) . .
C29 C30 C32 124.1(5) . .
C31 C30 C32 118.8(5) . .
C26 O7 H7 110.0 . .
C19 C15 C16 117.6(5) . .
C19 C15 C14 122.7(4) . .
C16 C15 C14 119.5(4) . .
C4 C3 C2 121.4(5) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
N4 C38 C37 123.6(5) . .
N4 C38 H38 118.2 . .
C37 C38 H38 118.2 . .
N1 C9 C8 124.6(5) . .
N1 C9 H9 117.7 . .
C8 C9 H9 117.7 . .
N3 C27 C28 124.3(5) . .
N3 C27 H27 117.9 . .
C28 C27 H27 117.9 . .
C36 C34 C35 117.7(5) . .
C36 C34 C33 123.7(6) . .
C35 C34 C33 118.6(6) . .
C17 C18 C19 116.8(5) . .
C17 C18 C20 121.2(5) . .
C19 C18 C20 121.9(5) . .
C21 C20 C25 118.5(5) . .
C21 C20 C18 116.7(5) . .
C25 C20 C18 124.8(5) . .
C23 C24 C25 120.7(6) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
N2 C16 C15 123.8(5) . .
N2 C16 H16 118.1 . .
C15 C16 H16 118.1 . .
C16 N2 C17 117.1(5) . .
C4 C5 C6 119.6(5) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C20 C25 C24 119.7(5) . .
C20 C25 C26 125.2(5) . .
C24 C25 C26 115.1(6) . .
C5 C4 C3 119.8(5) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C7 C6 C5 121.7(5) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C28 C29 C30 120.9(5) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
N2 C17 C18 124.3(5) . .
N2 C17 H17 117.8 . .
C18 C17 H17 117.8 . .
O8 C26 O7 122.1(6) . .
O8 C26 C25 119.9(6) . .
O7 C26 C25 117.2(6) . .
C29 C28 C27 118.0(5) . .
C29 C28 H28 121.0 . .
C27 C28 H28 121.0 . .
C20 C21 C22 121.8(6) . .
C20 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
C36 C37 C38 118.9(6) . .
C36 C37 H37 120.6 . .
C38 C37 H37 120.6 . .
C33 C32 C30 122.2(6) . .
C33 C32 H32 118.9 . .
C30 C32 H32 118.9 . .
C32 C33 C34 121.1(6) . .
C32 C33 H33 119.5 . .
C34 C33 H33 119.5 . .
C23 C22 C21 120.1(6) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 119.2(6) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C37 C36 C34 119.9(5) . .
C37 C36 H36 120.1 . .
C34 C36 H36 120.1 . .
H1W O9 H2W 101.4 . .
H3W O10 H4W 102.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C10 1.335(6) .
N1 C9 1.342(6) .
C12 C8 1.384(6) .
C12 C11 1.391(6) .
C12 H12 0.9300 .
C10 C11 1.378(6) .
C10 H10 0.9300 .
C13 O4 1.255(5) .
C13 O3 1.262(5) .
C13 C11 1.521(6) .
O4 Pr1 2.479(3) 1_455
O3 Pr1 2.442(3) 2_676
Pr1 O2 2.436(3) 2_776
Pr1 O3 2.442(3) 2_676
Pr1 O1 2.456(3) .
Pr1 O4 2.479(3) 1_655
Pr1 O6 2.532(3) .
Pr1 O5 2.540(3) .
Pr1 N4 2.652(4) .
Pr1 N3 2.653(4) .
Pr1 O2 2.789(3) .
Pr1 Pr1 4.0492(17) 2_776
O6 C14 1.265(5) .
N4 C38 1.315(6) .
N4 C35 1.357(6) .
O1 C1 1.249(5) .
O5 C14 1.253(6) .
N3 C27 1.316(6) .
N3 C31 1.355(6) .
C35 C34 1.411(7) .
C35 C31 1.438(7) .
O2 C1 1.279(5) .
O2 Pr1 2.436(3) 2_776
C31 C30 1.409(7) .
C19 C15 1.376(7) .
C19 C18 1.385(7) .
C19 H19 0.9300 .
C1 C2 1.493(6) .
C14 C15 1.500(7) .
C2 C3 1.389(6) .
C2 C7 1.406(6) .
C7 C6 1.381(7) .
C7 C8 1.498(6) .
C8 C9 1.383(6) .
C30 C29 1.393(8) .
C30 C32 1.421(8) .
O7 C26 1.281(7) .
O7 H7 0.8494 .
C15 C16 1.382(7) .
C3 C4 1.383(7) .
C3 H3 0.9300 .
C38 C37 1.397(7) .
C38 H38 0.9300 .
C9 H9 0.9300 .
C27 C28 1.391(7) .
C27 H27 0.9300 .
C34 C36 1.393(8) .
C34 C33 1.440(8) .
C18 C17 1.384(7) .
C18 C20 1.498(7) .
C20 C21 1.364(7) .
C20 C25 1.379(7) .
C24 C23 1.372(8) .
C24 C25 1.397(7) .
C24 H24 0.9300 .
C16 N2 1.329(6) .
C16 H16 0.9300 .
N2 C17 1.331(7) .
C5 C4 1.363(8) .
C5 C6 1.395(7) .
C5 H5 0.9300 .
C25 C26 1.501(8) .
C4 H4 0.9300 .
C6 H6 0.9300 .
O8 C26 1.224(7) .
C29 C28 1.345(8) .
C29 H29 0.9300 .
C17 H17 0.9300 .
C28 H28 0.9300 .
C21 C22 1.378(8) .
C21 H21 0.9300 .
C37 C36 1.355(8) .
C37 H37 0.9300 .
C32 C33 1.335(8) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C22 C23 1.360(9) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C36 H36 0.9300 .
O9 H1W 0.8499 .
O9 H2W 0.8434 .
O10 H3W 0.8500 .
O10 H4W 0.8498 .
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
O9 H1W N2 0.85 2.01 2.858(7) 179.3 1_455
O7 H7 N1 0.85 1.86 2.712(6) 175.0 2_666
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
C9 N1 C10 C11 0.6(7) . .
N1 C10 C11 C12 0.6(7) . .
N1 C10 C11 C13 178.0(4) . .
C8 C12 C11 C10 -2.0(7) . .
C8 C12 C11 C13 -179.2(4) . .
O4 C13 C11 C10 5.2(7) . .
O3 C13 C11 C10 -175.1(4) . .
O4 C13 C11 C12 -177.7(4) . .
O3 C13 C11 C12 2.0(7) . .
O3 C13 O4 Pr1 -3.4(8) . 1_455
C11 C13 O4 Pr1 176.2(3) . 1_455
O4 C13 O3 Pr1 -10.9(8) . 2_676
C11 C13 O3 Pr1 169.4(3) . 2_676
O2 Pr1 O6 C14 -69.3(3) 2_776 .
O3 Pr1 O6 C14 -143.7(3) 2_676 .
O1 Pr1 O6 C14 137.5(3) . .
O4 Pr1 O6 C14 2.9(3) 1_655 .
O5 Pr1 O6 C14 6.5(3) . .
N4 Pr1 O6 C14 75.5(3) . .
N3 Pr1 O6 C14 136.5(3) . .
O2 Pr1 O6 C14 -129.6(3) . .
Pr1 Pr1 O6 C14 -88.7(3) 2_776 .
O2 Pr1 N4 C38 -25.5(5) 2_776 .
O3 Pr1 N4 C38 177.2(3) 2_676 .
O1 Pr1 N4 C38 108.2(4) . .
O4 Pr1 N4 C38 23.4(4) 1_655 .
O6 Pr1 N4 C38 -109.3(4) . .
O5 Pr1 N4 C38 -59.2(4) . .
N3 Pr1 N4 C38 -179.3(4) . .
O2 Pr1 N4 C38 82.8(4) . .
Pr1 Pr1 N4 C38 49.7(4) 2_776 .
O2 Pr1 N4 C35 157.5(3) 2_776 .
O3 Pr1 N4 C35 0.2(4) 2_676 .
O1 Pr1 N4 C35 -68.9(3) . .
O4 Pr1 N4 C35 -153.7(4) 1_655 .
O6 Pr1 N4 C35 73.7(3) . .
O5 Pr1 N4 C35 123.7(4) . .
N3 Pr1 N4 C35 3.7(3) . .
O2 Pr1 N4 C35 -94.2(3) . .
Pr1 Pr1 N4 C35 -127.3(3) 2_776 .
O2 Pr1 O1 C1 4.3(3) 2_776 .
O3 Pr1 O1 C1 73.7(3) 2_676 .
O4 Pr1 O1 C1 -63.2(3) 1_655 .
O6 Pr1 O1 C1 149.7(3) . .
O5 Pr1 O1 C1 -123.2(3) . .
N4 Pr1 O1 C1 -143.8(3) . .
N3 Pr1 O1 C1 150.7(3) . .
O2 Pr1 O1 C1 5.6(3) . .
Pr1 Pr1 O1 C1 5.0(3) 2_776 .
O2 Pr1 O5 C14 91.3(3) 2_776 .
O3 Pr1 O5 C14 30.4(3) 2_676 .
O1 Pr1 O5 C14 -128.7(3) . .
O4 Pr1 O5 C14 170.6(3) 1_655 .
O6 Pr1 O5 C14 -6.6(3) . .
N4 Pr1 O5 C14 -107.9(3) . .
N3 Pr1 O5 C14 -55.5(3) . .
O2 Pr1 O5 C14 141.9(3) . .
Pr1 Pr1 O5 C14 111.6(3) 2_776 .
O2 Pr1 N3 C27 27.6(5) 2_776 .
O3 Pr1 N3 C27 -3.3(4) 2_676 .
O1 Pr1 N3 C27 -97.5(4) . .
O4 Pr1 N3 C27 -148.8(3) 1_655 .
O6 Pr1 N3 C27 81.8(4) . .
O5 Pr1 N3 C27 120.2(4) . .
N4 Pr1 N3 C27 179.0(4) . .
O2 Pr1 N3 C27 -70.5(4) . .
Pr1 Pr1 N3 C27 -42.7(4) 2_776 .
O2 Pr1 N3 C31 -153.7(3) 2_776 .
O3 Pr1 N3 C31 175.4(4) 2_676 .
O1 Pr1 N3 C31 81.2(3) . .
O4 Pr1 N3 C31 30.0(4) 1_655 .
O6 Pr1 N3 C31 -99.5(3) . .
O5 Pr1 N3 C31 -61.0(4) . .
N4 Pr1 N3 C31 -2.2(3) . .
O2 Pr1 N3 C31 108.3(3) . .
Pr1 Pr1 N3 C31 136.0(3) 2_776 .
C38 N4 C35 C34 -0.2(7) . .
Pr1 N4 C35 C34 176.9(4) . .
C38 N4 C35 C31 178.0(4) . .
Pr1 N4 C35 C31 -4.9(6) . .
O2 Pr1 O2 C1 173.6(3) 2_776 .
O3 Pr1 O2 C1 -109.4(3) 2_676 .
O1 Pr1 O2 C1 -5.3(2) . .
O4 Pr1 O2 C1 92.7(3) 1_655 .
O6 Pr1 O2 C1 -124.0(3) . .
O5 Pr1 O2 C1 123.1(3) . .
N4 Pr1 O2 C1 27.8(3) . .
N3 Pr1 O2 C1 -39.2(3) . .
Pr1 Pr1 O2 C1 173.6(3) 2_776 .
O2 Pr1 O2 Pr1 0.0 2_776 2_776
O3 Pr1 O2 Pr1 76.96(12) 2_676 2_776
O1 Pr1 O2 Pr1 -178.96(19) . 2_776
O4 Pr1 O2 Pr1 -80.93(12) 1_655 2_776
O6 Pr1 O2 Pr1 62.3(3) . 2_776
O5 Pr1 O2 Pr1 -50.5(2) . 2_776
N4 Pr1 O2 Pr1 -145.83(12) . 2_776
N3 Pr1 O2 Pr1 147.18(12) . 2_776
C27 N3 C31 C30 -1.7(7) . .
Pr1 N3 C31 C30 179.5(3) . .
C27 N3 C31 C35 179.6(4) . .
Pr1 N3 C31 C35 0.8(6) . .
N4 C35 C31 N3 2.7(7) . .
C34 C35 C31 N3 -179.1(4) . .
N4 C35 C31 C30 -176.0(4) . .
C34 C35 C31 C30 2.2(7) . .
Pr1 O1 C1 O2 -10.7(5) . .
Pr1 O1 C1 C2 165.0(3) . .
Pr1 O2 C1 O1 151.2(15) 2_776 .
Pr1 O2 C1 O1 9.2(4) . .
Pr1 O2 C1 C2 -24(2) 2_776 .
Pr1 O2 C1 C2 -166.5(4) . .
Pr1 O5 C14 O6 12.1(5) . .
Pr1 O5 C14 C15 -164.4(4) . .
Pr1 O6 C14 O5 -12.2(5) . .
Pr1 O6 C14 C15 164.4(4) . .
O1 C1 C2 C3 -142.1(5) . .
O2 C1 C2 C3 33.7(6) . .
O1 C1 C2 C7 28.2(7) . .
O2 C1 C2 C7 -156.1(4) . .
C3 C2 C7 C6 0.9(7) . .
C1 C2 C7 C6 -169.3(5) . .
C3 C2 C7 C8 178.6(4) . .
C1 C2 C7 C8 8.4(7) . .
C11 C12 C8 C9 2.0(7) . .
C11 C12 C8 C7 177.9(4) . .
C6 C7 C8 C9 66.4(6) . .
C2 C7 C8 C9 -111.4(5) . .
C6 C7 C8 C12 -109.5(6) . .
C2 C7 C8 C12 72.8(6) . .
N3 C31 C30 C29 -0.1(7) . .
C35 C31 C30 C29 178.5(5) . .
N3 C31 C30 C32 179.7(5) . .
C35 C31 C30 C32 -1.7(7) . .
C18 C19 C15 C16 0.5(7) . .
C18 C19 C15 C14 -174.8(4) . .
O5 C14 C15 C19 -166.1(5) . .
O6 C14 C15 C19 17.3(7) . .
O5 C14 C15 C16 18.7(7) . .
O6 C14 C15 C16 -157.9(5) . .
C7 C2 C3 C4 -1.4(7) . .
C1 C2 C3 C4 169.2(5) . .
C35 N4 C38 C37 1.4(8) . .
Pr1 N4 C38 C37 -175.7(4) . .
C10 N1 C9 C8 -0.6(8) . .
C12 C8 C9 N1 -0.7(7) . .
C7 C8 C9 N1 -176.9(5) . .
C31 N3 C27 C28 2.3(8) . .
Pr1 N3 C27 C28 -178.9(4) . .
N4 C35 C34 C36 -1.2(8) . .
C31 C35 C34 C36 -179.3(5) . .
N4 C35 C34 C33 176.8(5) . .
C31 C35 C34 C33 -1.4(7) . .
C15 C19 C18 C17 0.0(7) . .
C15 C19 C18 C20 175.8(5) . .
C17 C18 C20 C21 70.0(7) . .
C19 C18 C20 C21 -105.7(6) . .
C17 C18 C20 C25 -113.0(6) . .
C19 C18 C20 C25 71.3(7) . .
C19 C15 C16 N2 -1.0(8) . .
C14 C15 C16 N2 174.5(5) . .
C15 C16 N2 C17 1.0(9) . .
C21 C20 C25 C24 0.7(8) . .
C18 C20 C25 C24 -176.2(5) . .
C21 C20 C25 C26 -176.6(5) . .
C18 C20 C25 C26 6.4(9) . .
C23 C24 C25 C20 0.5(9) . .
C23 C24 C25 C26 178.1(6) . .
C6 C5 C4 C3 1.3(9) . .
C2 C3 C4 C5 0.3(8) . .
C2 C7 C6 C5 0.7(8) . .
C8 C7 C6 C5 -177.2(5) . .
C4 C5 C6 C7 -1.8(9) . .
C31 C30 C29 C28 1.5(8) . .
C32 C30 C29 C28 -178.3(5) . .
C16 N2 C17 C18 -0.5(9) . .
C19 C18 C17 N2 0.0(9) . .
C20 C18 C17 N2 -175.9(5) . .
C20 C25 C26 O8 -174.7(7) . .
C24 C25 C26 O8 7.8(10) . .
C20 C25 C26 O7 15.6(9) . .
C24 C25 C26 O7 -161.9(6) . .
C30 C29 C28 C27 -1.0(8) . .
N3 C27 C28 C29 -1.0(9) . .
C25 C20 C21 C22 0.2(8) . .
C18 C20 C21 C22 177.4(5) . .
N4 C38 C37 C36 -1.2(9) . .
C29 C30 C32 C33 -179.9(6) . .
C31 C30 C32 C33 0.3(9) . .
C30 C32 C33 C34 0.5(10) . .
C36 C34 C33 C32 177.8(6) . .
C35 C34 C33 C32 0.0(9) . .
C20 C21 C22 C23 -2.3(9) . .
C21 C22 C23 C24 3.5(9) . .
C25 C24 C23 C22 -2.6(9) . .
C38 C37 C36 C34 -0.3(9) . .
C35 C34 C36 C37 1.4(9) . .
C33 C34 C36 C37 -176.4(6) . .
