#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:19:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179572 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/37/4503708.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_4503708
loop_
_publ_author_name
'Ye, Junwei'
'Zhang, Jingying'
'Ning, Guiling'
'Tian, Ge'
'Chen, Yan'
'Wang, Yue'
_publ_section_title
;
 Lanthanide Coordination Polymers Constructed from Dinuclear Building
 Blocks: Novel Structure Evolution from One-Dimensional Chains to
 Three-Dimensional Architectures
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3098
_journal_paper_doi               10.1021/cg800310j
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C48 H29 N7 O20 Pr2'
_chemical_formula_weight         1305.60
_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                106.21(3)
_cell_angle_beta                 99.07(3)
_cell_angle_gamma                100.53(3)
_cell_formula_units_Z            2
_cell_length_a                   10.437(2)
_cell_length_b                   12.536(3)
_cell_length_c                   19.787(4)
_cell_measurement_reflns_used    19849
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.05
_cell_volume                     2383.7(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23589
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_T_max  0.7315
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995) Progrom for Absorption Correcttion.
Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10810
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0155P)²+4.7273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                9116
_reflns_number_total             10810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800310j-file003.cif
_cod_data_source_block           6
_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 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2383.8(8)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4503708
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
Pr1 Pr 0.804518(6) 0.411550(6) 0.457154(4) 0.01611(2) Uani 1 1 d .
Pr2 Pr 0.351423(7) 0.085642(6) -0.097287(4) 0.02062(2) Uani 1 1 d .
O1 O 0.91205(10) 0.38585(8) 0.56681(5) 0.0318(3) Uani 1 1 d .
O2 O 1.13437(10) 0.43156(8) 0.59391(5) 0.0311(3) Uani 1 1 d .
O3 O 1.33470(11) 0.19579(10) 0.73459(6) 0.0491(3) Uani 1 1 d .
O4 O 1.22755(10) 0.15014(9) 0.81465(5) 0.0366(3) Uani 1 1 d .
O5 O 0.81713(13) 0.26303(12) 0.84152(7) 0.0574(4) Uani 1 1 d .
O6 O 0.69449(12) 0.28846(13) 0.75301(7) 0.0641(4) Uani 1 1 d .
O7 O 0.58801(9) 0.41243(8) 0.38481(5) 0.0275(3) Uani 1 1 d .
O8 O 0.71359(10) 0.31342(9) 0.32693(6) 0.0340(3) Uani 1 1 d .
O9 O 0.48854(10) 0.02362(9) 0.08847(6) 0.0349(3) Uani 1 1 d .
O10 O 0.33172(10) 0.06578(9) 0.01781(5) 0.0296(3) Uani 1 1 d .
O11 O 0.08832(12) 0.33429(13) 0.14256(8) 0.0719(5) Uani 1 1 d .
O12 O 0.18300(14) 0.45745(13) 0.24382(10) 0.0971(6) Uani 1 1 d .
O13 O 0.10493(11) -0.00527(10) -0.11617(6) 0.0373(3) Uani 1 1 d .
O14 O 0.22008(11) -0.10204(10) -0.18278(7) 0.0492(4) Uani 1 1 d .
O15 O -0.01583(9) -0.38323(8) -0.42972(5) 0.0275(3) Uani 1 1 d .
O16 O -0.23658(9) -0.42538(8) -0.45277(5) 0.0295(3) Uani 1 1 d .
O17 O -0.44247(10) -0.12138(9) -0.33460(6) 0.0405(3) Uani 1 1 d .
O18 O -0.32589(13) 0.01465(12) -0.24050(9) 0.0692(5) Uani 1 1 d .
O19 O 0.49441(11) 0.13430(12) -0.17509(7) 0.0657(4) Uani 1 1 d .
H19A H 0.4524 0.1551 -0.2056 0.099 Uiso 1 1 calc R
N1 N 0.79875(13) 0.27459(12) 0.78198(7) 0.0384(4) Uani 1 1 d .
N2 N 0.18122(12) 0.37726(11) 0.19378(8) 0.0387(4) Uani 1 1 d .
N3 N -0.34024(12) -0.07469(10) -0.28778(7) 0.0327(4) Uani 1 1 d .
N4 N 0.76877(13) 0.18840(10) 0.44379(7) 0.0327(4) Uani 1 1 d .
N5 N 0.61747(11) 0.31533(10) 0.51323(7) 0.0265(3) Uani 1 1 d .
N6 N 0.55485(15) 0.24501(12) -0.00355(9) 0.0475(5) Uani 1 1 d .
N7 N 0.30458(14) 0.28197(11) -0.02762(7) 0.0408(4) Uani 1 1 d .
C1 C 1.01969(13) 0.32951(10) 0.65929(7) 0.0208(3) Uani 1 1 d .
C2 C 1.12622(14) 0.28766(11) 0.68345(7) 0.0245(4) Uani 1 1 d .
H2A H 1.2019 0.2956 0.6642 0.029 Uiso 1 1 calc R
C3 C 1.12126(14) 0.23392(11) 0.73617(7) 0.0262(4) Uani 1 1 d .
C4 C 1.01272(14) 0.22907(12) 0.76782(7) 0.0277(4) Uani 1 1 d .
H4A H 1.0097 0.1968 0.8047 0.033 Uiso 1 1 calc R
C5 C 0.90883(14) 0.27257(12) 0.74407(8) 0.0281(4) Uani 1 1 d .
C6 C 0.90782(14) 0.32091(12) 0.68940(7) 0.0268(4) Uani 1 1 d .
H6A H 0.8347 0.3469 0.6731 0.032 Uiso 1 1 calc R
C7 C 1.02307(14) 0.38686(11) 0.60184(7) 0.0238(4) Uani 1 1 d .
C8 C 1.23759(14) 0.18885(12) 0.76277(8) 0.0277(4) Uani 1 1 d .
C9 C 0.50349(13) 0.31283(11) 0.26033(7) 0.0234(4) Uani 1 1 d .
C10 C 0.50780(13) 0.22362(12) 0.20156(7) 0.0243(4) Uani 1 1 d .
H10A H 0.5806 0.1905 0.2032 0.029 Uiso 1 1 calc R
C11 C 0.40449(13) 0.18255(11) 0.13994(7) 0.0207(3) Uani 1 1 d .
C12 C 0.29699(13) 0.23383(12) 0.13685(7) 0.0256(4) Uani 1 1 d .
H12A H 0.2278 0.2084 0.0960 0.031 Uiso 1 1 calc R
C13 C 0.29568(13) 0.32270(11) 0.19549(8) 0.0256(4) Uani 1 1 d .
C14 C 0.39602(13) 0.36421(12) 0.25758(8) 0.0258(4) Uani 1 1 d .
H14A H 0.3918 0.4247 0.2964 0.031 Uiso 1 1 calc R
C15 C 0.60947(13) 0.34912(11) 0.32821(7) 0.0245(4) Uani 1 1 d .
C16 C 0.40849(13) 0.08359(12) 0.07757(7) 0.0236(4) Uani 1 1 d .
C17 C -0.00980(14) -0.13242(12) -0.23273(7) 0.0252(4) Uani 1 1 d .
C18 C -0.01115(13) -0.22413(11) -0.29216(7) 0.0240(4) Uani 1 1 d .
H18A H 0.0628 -0.2557 -0.2935 0.029 Uiso 1 1 calc R
C19 C -0.12222(13) -0.26907(11) -0.34958(7) 0.0221(3) Uani 1 1 d .
C20 C -0.23318(13) -0.22251(11) -0.34803(7) 0.0242(4) Uani 1 1 d .
H20A H -0.3090 -0.2532 -0.3853 0.029 Uiso 1 1 calc R
C21 C -0.22742(13) -0.12945(11) -0.28957(8) 0.0237(4) Uani 1 1 d .
C22 C -0.11928(14) -0.08383(12) -0.23138(8) 0.0261(4) Uani 1 1 d .
H22A H -0.1198 -0.0221 -0.1923 0.031 Uiso 1 1 calc R
C23 C 0.11209(15) -0.07813(12) -0.17248(8) 0.0297(4) Uani 1 1 d .
C24 C -0.12505(13) -0.36541(11) -0.41455(7) 0.0226(3) Uani 1 1 d .
C25 C 0.53416(14) 0.37239(13) 0.54349(9) 0.0354(4) Uani 1 1 d .
H25A H 0.5252 0.4392 0.5335 0.042 Uiso 1 1 calc R
C26 C 0.45974(15) 0.33706(14) 0.58946(10) 0.0406(5) Uani 1 1 d .
H26A H 0.3990 0.3770 0.6072 0.049 Uiso 1 1 calc R
C27 C 0.47770(16) 0.24298(14) 0.60786(9) 0.0382(5) Uani 1 1 d .
H27A H 0.4327 0.2203 0.6404 0.046 Uiso 1 1 calc R
C28 C 0.56435(15) 0.18091(12) 0.57744(8) 0.0304(4) Uani 1 1 d .
C29 C 0.58655(18) 0.07984(13) 0.59316(9) 0.0398(5) Uani 1 1 d .
H29A H 0.5446 0.0554 0.6262 0.048 Uiso 1 1 calc R
C30 C 0.66646(17) 0.02020(13) 0.56114(9) 0.0412(5) Uani 1 1 d .
H30A H 0.6814 -0.0436 0.5734 0.049 Uiso 1 1 calc R
C31 C 0.72898(16) 0.05236(12) 0.50876(9) 0.0354(5) Uani 1 1 d .
C32 C 0.80683(18) -0.01179(14) 0.47029(11) 0.0497(6) Uani 1 1 d .
H32A H 0.8223 -0.0773 0.4801 0.060 Uiso 1 1 calc R
C33 C 0.85906(19) 0.02157(15) 0.41928(12) 0.0559(6) Uani 1 1 d .
H33A H 0.9083 -0.0215 0.3925 0.067 Uiso 1 1 calc R
C34 C 0.83735(18) 0.12295(15) 0.40755(11) 0.0501(6) Uani 1 1 d .
H34A H 0.8734 0.1454 0.3722 0.060 Uiso 1 1 calc R
C35 C 0.71363(14) 0.15335(11) 0.49348(8) 0.0261(4) Uani 1 1 d .
C36 C 0.63024(14) 0.21926(11) 0.52928(7) 0.0253(4) Uani 1 1 d .
C37 C 0.6755(2) 0.22636(19) 0.00999(15) 0.0780(9) Uani 1 1 d .
H37A H 0.6923 0.1604 -0.0191 0.094 Uiso 1 1 calc R
C38 C 0.7794(3) 0.3022(2) 0.06659(18) 0.1117(12) Uani 1 1 d .
H38A H 0.8631 0.2863 0.0748 0.134 Uiso 1 1 calc R
C39 C 0.7562(3) 0.3967(2) 0.10806(15) 0.1051(11) Uani 1 1 d .
H39A H 0.8241 0.4464 0.1461 0.126 Uiso 1 1 calc R
C40 C 0.6327(3) 0.42323(19) 0.09600(12) 0.0758(9) Uani 1 1 d .
C41 C 0.5973(3) 0.5235(2) 0.13714(14) 0.1037(12) Uani 1 1 d .
H41A H 0.6610 0.5756 0.1763 0.124 Uiso 1 1 calc R
C42 C 0.4795(4) 0.5451(2) 0.12206(14) 0.1022(12) Uani 1 1 d .
H42A H 0.4639 0.6133 0.1490 0.123 Uiso 1 1 calc R
C43 C 0.3751(3) 0.46608(16) 0.06528(11) 0.0655(7) Uani 1 1 d .
C44 C 0.2487(3) 0.4829(2) 0.04891(14) 0.0925(9) Uani 1 1 d .
H44A H 0.2301 0.5511 0.0736 0.111 Uiso 1 1 calc R
C45 C 0.1515(2) 0.40138(19) -0.00261(14) 0.0808(8) Uani 1 1 d .
H45A H 0.0655 0.4118 -0.0132 0.097 Uiso 1 1 calc R
C46 C 0.18405(19) 0.30078(16) -0.03946(11) 0.0548(6) Uani 1 1 d .
H46A H 0.1169 0.2440 -0.0743 0.066 Uiso 1 1 calc R
C47 C 0.4018(2) 0.36383(14) 0.02461(9) 0.0453(5) Uani 1 1 d .
C48 C 0.5313(2) 0.34290(14) 0.03880(9) 0.0494(6) Uani 1 1 d .
O20 O 0.0706(3) 0.9129(3) 0.0295(2) 0.2195(15) Uani 1 1 d D
H20B H -0.0083(10) 0.9298(16) 0.0130(17) 0.263 Uiso 1 1 d D
H19B H 0.565(5) 0.125(4) -0.180(3) 0.263 Uiso 1 1 d .
H20C H 0.0182(12) 0.9469(19) 0.0582(9) 0.263 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
O1 Pr1 O15 78.91(4) . 2_655
O1 Pr1 O16 79.96(4) . 1_666
O15 Pr1 O16 127.95(4) 2_655 1_666
O1 Pr1 O8 143.22(4) . .
O15 Pr1 O8 84.71(5) 2_655 .
O16 Pr1 O8 134.61(4) 1_666 .
O1 Pr1 O2 129.38(4) . 2_766
O15 Pr1 O2 79.33(4) 2_655 2_766
O16 Pr1 O2 78.55(4) 1_666 2_766
O8 Pr1 O2 78.31(5) . 2_766
O1 Pr1 O7 144.76(4) . .
O15 Pr1 O7 134.44(4) 2_655 .
O16 Pr1 O7 84.03(5) 1_666 .
O8 Pr1 O7 52.83(4) . .
O2 Pr1 O7 76.74(4) 2_766 .
O1 Pr1 N5 71.47(4) . .
O15 Pr1 N5 137.62(4) 2_655 .
O16 Pr1 N5 76.09(4) 1_666 .
O8 Pr1 N5 101.29(5) . .
O2 Pr1 N5 143.05(4) 2_766 .
O7 Pr1 N5 74.30(4) . .
O1 Pr1 N4 69.16(5) . .
O15 Pr1 N4 80.90(5) 2_655 .
O16 Pr1 N4 132.64(4) 1_666 .
O8 Pr1 N4 75.91(5) . .
O2 Pr1 N4 148.70(4) 2_766 .
O7 Pr1 N4 100.90(5) . .
N5 Pr1 N4 60.72(5) . .
O1 Pr1 C15 154.50(4) . .
O15 Pr1 C15 109.77(4) 2_655 .
O16 Pr1 C15 109.63(5) 1_666 .
O8 Pr1 C15 26.31(4) . .
O2 Pr1 C15 76.12(5) 2_766 .
O7 Pr1 C15 26.51(4) . .
N5 Pr1 C15 87.60(5) . .
N4 Pr1 C15 88.15(5) . .
O1 Pr1 O15 62.44(4) . 1_666
O15 Pr1 O15 81.31(4) 2_655 1_666
O16 Pr1 O15 46.82(3) 1_666 1_666
O8 Pr1 O15 146.65(4) . 1_666
O2 Pr1 O15 69.44(4) 2_766 1_666
O7 Pr1 O15 123.88(4) . 1_666
N5 Pr1 O15 109.44(4) . 1_666
N4 Pr1 O15 130.70(4) . 1_666
C15 Pr1 O15 141.15(4) . 1_666
O1 Pr1 C24 68.42(4) . 1_666
O15 Pr1 C24 105.36(5) 2_655 1_666
O16 Pr1 C24 22.87(3) 1_666 1_666
O8 Pr1 C24 148.26(4) . 1_666
O2 Pr1 C24 74.29(4) 2_766 1_666
O7 Pr1 C24 104.63(5) . 1_666
N5 Pr1 C24 91.33(5) . 1_666
N4 Pr1 C24 134.80(4) . 1_666
C15 Pr1 C24 128.13(5) . 1_666
O15 Pr1 C24 24.05(3) 1_666 1_666
O1 Pr1 Pr1 63.36(4) . 2_766
O15 Pr1 Pr1 45.73(3) 2_655 2_766
O16 Pr1 Pr1 82.32(4) 1_666 2_766
O8 Pr1 Pr1 123.42(4) . 2_766
O2 Pr1 Pr1 68.69(3) 2_766 2_766
O7 Pr1 Pr1 144.68(3) . 2_766
N5 Pr1 Pr1 132.52(3) . 2_766
N4 Pr1 Pr1 112.28(4) . 2_766
C15 Pr1 Pr1 139.75(4) . 2_766
O15 Pr1 Pr1 35.58(3) 1_666 2_766
C24 Pr1 Pr1 59.63(4) 1_666 2_766
O9 Pr2 O10 82.80(5) 2_655 .
O9 Pr2 O4 139.84(4) 2_655 1_454
O10 Pr2 O4 136.05(4) . 1_454
O9 Pr2 O19 76.66(5) 2_655 .
O10 Pr2 O19 148.51(4) . .
O4 Pr2 O19 70.95(4) 1_454 .
O9 Pr2 O14 80.52(4) 2_655 .
O10 Pr2 O14 102.84(5) . .
O4 Pr2 O14 80.57(5) 1_454 .
O19 Pr2 O14 97.07(5) . .
O9 Pr2 O13 120.21(4) 2_655 .
O10 Pr2 O13 76.57(5) . .
O4 Pr2 O13 71.79(5) 1_454 .
O19 Pr2 O13 134.60(4) . .
O14 Pr2 O13 51.72(5) . .
O9 Pr2 N7 139.91(4) 2_655 .
O10 Pr2 N7 76.74(5) . .
O4 Pr2 N7 72.56(5) 1_454 .
O19 Pr2 N7 104.36(5) . .
O14 Pr2 N7 137.39(4) . .
O13 Pr2 N7 88.13(5) . .
O9 Pr2 N6 79.73(5) 2_655 .
O10 Pr2 N6 75.29(5) . .
O4 Pr2 N6 114.77(5) 1_454 .
O19 Pr2 N6 77.72(5) . .
O14 Pr2 N6 160.24(5) . .
O13 Pr2 N6 142.73(5) . .
N7 Pr2 N6 61.97(5) . .
O9 Pr2 C23 104.18(5) 2_655 .
O10 Pr2 C23 94.29(5) . .
O4 Pr2 C23 69.35(5) 1_454 .
O19 Pr2 C23 113.64(5) . .
O14 Pr2 C23 26.37(5) . .
O13 Pr2 C23 26.39(4) . .
N7 Pr2 C23 111.36(5) . .
N6 Pr2 C23 168.48(5) . .
C7 O1 Pr1 142.82(10) . .
C7 O2 Pr1 129.40(10) . 2_766
C8 O4 Pr2 143.00(10) . 1_656
C15 O7 Pr1 91.80(9) . .
C15 O8 Pr1 92.64(8) . .
C16 O9 Pr2 173.28(11) . 2_655
C16 O10 Pr2 137.21(10) . .
C23 O13 Pr2 89.17(10) . .
C23 O14 Pr2 91.93(9) . .
C24 O15 Pr1 178.39(8) . 2_655
C24 O15 Pr1 82.78(7) . 1_444
Pr1 O15 Pr1 98.69(4) 2_655 1_444
C24 O16 Pr1 107.46(9) . 1_444
Pr2 O19 H19A 109.5 . .
Pr2 O19 H19B 134(4) . .
H19A O19 H19B 116.1 . .
O6 N1 O5 123.07(16) . .
O6 N1 C5 118.83(15) . .
O5 N1 C5 118.09(14) . .
O12 N2 O11 123.60(16) . .
O12 N2 C13 118.98(13) . .
O11 N2 C13 117.35(13) . .
O18 N3 O17 123.95(14) . .
O18 N3 C21 117.90(12) . .
O17 N3 C21 118.15(12) . .
C34 N4 C35 117.54(16) . .
C34 N4 Pr1 122.26(12) . .
C35 N4 Pr1 116.74(9) . .
C25 N5 C36 117.31(14) . .
C25 N5 Pr1 122.01(10) . .
C36 N5 Pr1 118.21(10) . .
C37 N6 C48 118.31(16) . .
C37 N6 Pr2 121.70(13) . .
C48 N6 Pr2 119.42(12) . .
C46 N7 C47 118.05(16) . .
C46 N7 Pr2 120.87(11) . .
C47 N7 Pr2 120.96(13) . .
C2 C1 C6 119.85(14) . .
C2 C1 C7 121.42(13) . .
C6 C1 C7 118.72(13) . .
C1 C2 C3 120.81(14) . .
C1 C2 H2A 119.6 . .
C3 C2 H2A 119.6 . .
C4 C3 C2 119.30(14) . .
C4 C3 C8 119.74(14) . .
C2 C3 C8 120.81(14) . .
C5 C4 C3 119.09(15) . .
C5 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
C4 C5 C6 122.87(15) . .
C4 C5 N1 118.35(15) . .
C6 C5 N1 118.65(14) . .
C5 C6 C1 117.94(14) . .
C5 C6 H6A 121.0 . .
C1 C6 H6A 121.0 . .
O2 C7 O1 126.04(15) . .
O2 C7 C1 118.06(13) . .
O1 C7 C1 115.90(13) . .
O3 C8 O4 125.47(15) . .
O3 C8 C3 118.72(15) . .
O4 C8 C3 115.76(14) . .
C10 C9 C14 119.72(12) . .
C10 C9 C15 120.09(13) . .
C14 C9 C15 120.08(12) . .
C9 C10 C11 120.93(14) . .
C9 C10 H10A 119.5 . .
C11 C10 H10A 119.5 . .
C12 C11 C10 119.55(12) . .
C12 C11 C16 120.08(11) . .
C10 C11 C16 120.36(13) . .
C13 C12 C11 118.37(12) . .
C13 C12 H12A 120.8 . .
C11 C12 H12A 120.8 . .
C12 C13 C14 123.25(14) . .
C12 C13 N2 119.24(12) . .
C14 C13 N2 117.50(12) . .
C13 C14 C9 118.16(13) . .
C13 C14 H14A 120.9 . .
C9 C14 H14A 120.9 . .
O8 C15 O7 122.73(12) . .
O8 C15 C9 119.10(12) . .
O7 C15 C9 118.14(13) . .
O8 C15 Pr1 61.04(7) . .
O7 C15 Pr1 61.68(7) . .
C9 C15 Pr1 178.16(11) . .
O9 C16 O10 124.14(13) . .
O9 C16 C11 117.70(12) . .
O10 C16 C11 118.16(13) . .
C22 C17 C18 119.64(12) . .
C22 C17 C23 118.78(12) . .
C18 C17 C23 121.38(14) . .
C19 C18 C17 120.62(14) . .
C19 C18 H18A 119.7 . .
C17 C18 H18A 119.7 . .
C20 C19 C18 120.12(12) . .
C20 C19 C24 118.16(11) . .
C18 C19 C24 121.70(13) . .
C21 C20 C19 118.00(12) . .
C21 C20 H20A 121.0 . .
C19 C20 H20A 121.0 . .
C20 C21 C22 123.17(14) . .
C20 C21 N3 119.47(12) . .
C22 C21 N3 117.36(12) . .
C21 C22 C17 118.39(12) . .
C21 C22 H22A 120.8 . .
C17 C22 H22A 120.8 . .
O14 C23 O13 122.15(13) . .
O14 C23 C17 118.09(13) . .
O13 C23 C17 119.57(14) . .
O14 C23 Pr2 61.70(7) . .
O13 C23 Pr2 64.44(8) . .
C17 C23 Pr2 154.92(12) . .
O16 C24 O15 122.42(12) . .
O16 C24 C19 118.38(13) . .
O15 C24 C19 119.20(11) . .
O16 C24 Pr1 49.67(7) . 1_444
O15 C24 Pr1 73.18(7) . 1_444
C19 C24 Pr1 166.44(9) . 1_444
N5 C25 C26 123.40(16) . .
N5 C25 H25A 118.3 . .
C26 C25 H25A 118.3 . .
C27 C26 C25 118.84(16) . .
C27 C26 H26A 120.6 . .
C25 C26 H26A 120.6 . .
C26 C27 C28 119.46(17) . .
C26 C27 H27A 120.3 . .
C28 C27 H27A 120.3 . .
C27 C28 C36 117.92(16) . .
C27 C28 C29 122.68(16) . .
C36 C28 C29 119.40(15) . .
C30 C29 C28 121.11(17) . .
C30 C29 H29A 119.4 . .
C28 C29 H29A 119.4 . .
C29 C30 C31 121.25(17) . .
C29 C30 H30A 119.4 . .
C31 C30 H30A 119.4 . .
C32 C31 C35 117.25(17) . .
C32 C31 C30 123.27(17) . .
C35 C31 C30 119.48(15) . .
C33 C32 C31 120.07(19) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 C34 118.45(19) . .
C32 C33 H33A 120.8 . .
C34 C33 H33A 120.8 . .
N4 C34 C33 123.9(2) . .
N4 C34 H34A 118.0 . .
C33 C34 H34A 118.0 . .
N4 C35 C31 122.70(15) . .
N4 C35 C36 117.97(14) . .
C31 C35 C36 119.25(15) . .
N5 C36 C28 122.94(14) . .
N5 C36 C35 117.69(14) . .
C28 C36 C35 119.36(14) . .
N6 C37 C38 122.7(2) . .
N6 C37 H37A 118.6 . .
C38 C37 H37A 118.6 . .
C39 C38 C37 118.9(3) . .
C39 C38 H38A 120.5 . .
C37 C38 H38A 120.5 . .
C38 C39 C40 121.5(2) . .
C38 C39 H39A 119.2 . .
C40 C39 H39A 119.2 . .
C39 C40 C48 117.0(2) . .
C39 C40 C41 126.0(2) . .
C48 C40 C41 117.0(2) . .
C42 C41 C40 123.2(2) . .
C42 C41 H41A 118.4 . .
C40 C41 H41A 118.4 . .
C41 C42 C43 121.2(2) . .
C41 C42 H42A 119.4 . .
C43 C42 H42A 119.4 . .
C44 C43 C47 118.20(18) . .
C44 C43 C42 123.5(2) . .
C47 C43 C42 118.3(2) . .
C45 C44 C43 120.7(2) . .
C45 C44 H44A 119.6 . .
C43 C44 H44A 119.6 . .
C44 C45 C46 118.0(2) . .
C44 C45 H45A 121.0 . .
C46 C45 H45A 121.0 . .
N7 C46 C45 123.74(17) . .
N7 C46 H46A 118.1 . .
C45 C46 H46A 118.1 . .
N7 C47 C43 121.3(2) . .
N7 C47 C48 118.32(16) . .
C43 C47 C48 120.40(16) . .
N6 C48 C40 121.5(2) . .
N6 C48 C47 118.74(14) . .
C40 C48 C47 119.75(19) . .
H20B O20 H20C 55(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O1 2.4137(12) .
Pr1 O15 2.4168(11) 2_655
Pr1 O16 2.4630(13) 1_666
Pr1 O8 2.4670(13) .
Pr1 O2 2.4801(13) 2_766
Pr1 O7 2.4807(12) .
Pr1 N5 2.6584(15) .
Pr1 N4 2.6851(14) .
Pr1 C15 2.8164(17) .
Pr1 O15 2.9738(17) 1_666
Pr1 C24 3.0821(18) 1_666
Pr1 Pr1 4.1056(17) 2_766
Pr2 O9 2.3611(13) 2_655
Pr2 O10 2.3952(12) .
Pr2 O4 2.4126(13) 1_454
Pr2 O19 2.4260(15) .
Pr2 O14 2.4788(16) .
Pr2 O13 2.5387(13) .
Pr2 N7 2.6371(16) .
Pr2 N6 2.6606(18) .
Pr2 C23 2.8137(19) .
O1 C7 1.2490(18) .
O2 C7 1.2477(18) .
O2 Pr1 2.4801(13) 2_766
O3 C8 1.232(2) .
O4 C8 1.263(2) .
O4 Pr2 2.4126(13) 1_656
O5 N1 1.217(2) .
O6 N1 1.213(2) .
O7 C15 1.2578(17) .
O8 C15 1.2498(18) .
O9 C16 1.2542(19) .
O9 Pr2 2.3611(13) 2_655
O10 C16 1.2564(16) .
O11 N2 1.2050(18) .
O12 N2 1.193(2) .
O13 C23 1.2507(18) .
O14 C23 1.250(2) .
O15 C24 1.2661(18) .
O15 Pr1 2.4168(11) 2_655
O15 Pr1 2.9738(17) 1_444
O16 C24 1.2559(16) .
O16 Pr1 2.4630(13) 1_444
O17 N3 1.2234(16) .
O18 N3 1.2089(18) .
O19 H19A 0.8200 .
O19 H19B 0.78(5) .
N1 C5 1.468(2) .
N2 C13 1.482(2) .
N3 C21 1.468(2) .
N4 C34 1.322(2) .
N4 C35 1.348(2) .
N5 C25 1.334(2) .
N5 C36 1.352(2) .
N6 C37 1.322(3) .
N6 C48 1.367(2) .
N7 C46 1.319(3) .
N7 C47 1.359(2) .
C1 C2 1.388(2) .
C1 C6 1.392(2) .
C1 C7 1.507(2) .
C2 C3 1.394(2) .
C2 H2A 0.9300 .
C3 C4 1.378(2) .
C3 C8 1.512(2) .
C4 C5 1.376(2) .
C4 H4A 0.9300 .
C5 C6 1.379(2) .
C6 H6A 0.9300 .
C9 C10 1.3833(19) .
C9 C14 1.393(2) .
C9 C15 1.4971(19) .
C10 C11 1.3953(18) .
C10 H10A 0.9300 .
C11 C12 1.393(2) .
C11 C16 1.4979(19) .
C12 C13 1.3698(19) .
C12 H12A 0.9300 .
C13 C14 1.3839(19) .
C14 H14A 0.9300 .
C17 C22 1.390(2) .
C17 C18 1.3923(19) .
C17 C23 1.5018(19) .
C18 C19 1.3932(18) .
C18 H18A 0.9300 .
C19 C20 1.390(2) .
C19 C24 1.4901(18) .
C20 C21 1.3790(19) .
C20 H20A 0.9300 .
C21 C22 1.3833(19) .
C22 H22A 0.9300 .
C24 Pr1 3.0821(18) 1_444
C25 C26 1.396(3) .
C25 H25A 0.9300 .
C26 C27 1.363(3) .
C26 H26A 0.9300 .
C27 C28 1.397(2) .
C27 H27A 0.9300 .
C28 C36 1.398(2) .
C28 C29 1.435(2) .
C29 C30 1.336(3) .
C29 H29A 0.9300 .
C30 C31 1.419(3) .
C30 H30A 0.9300 .
C31 C32 1.407(3) .
C31 C35 1.412(2) .
C32 C33 1.348(3) .
C32 H32A 0.9300 .
C33 C34 1.405(3) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 C36 1.439(2) .
C37 C38 1.407(3) .
C37 H37A 0.9300 .
C38 C39 1.327(4) .
C38 H38A 0.9300 .
C39 C40 1.390(4) .
C39 H39A 0.9300 .
C40 C48 1.418(3) .
C40 C41 1.440(4) .
C41 C42 1.314(5) .
C41 H41A 0.9300 .
C42 C43 1.424(3) .
C42 H42A 0.9300 .
C43 C44 1.377(4) .
C43 C47 1.412(3) .
C44 C45 1.352(3) .
C44 H44A 0.9300 .
C45 C46 1.400(3) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C47 C48 1.424(3) .
O20 H20B 0.921(13) .
O20 H20C 0.922(14) .
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
C38 H38A O11 0.93 2.39 3.237(3) 150.8 1_655
C25 H25A O7 0.93 2.68 3.257(2) 120.6 2_666
C26 H26A O7 0.93 2.58 3.183(2) 123.2 2_666
C29 H29A O17 0.93 2.56 3.220(2) 128.0 1_656
C30 H30A O17 0.93 2.68 3.278(2) 122.4 1_656
C6 H6A O12 0.93 2.60 3.110(2) 115.1 2_666
C44 H44A O5 0.93 2.64 3.568(3) 172.7 2_666
C27 H27A O3 0.93 2.33 3.248(2) 170.2 1_455
O20 H20C O13 0.922(14) 1.961(14) 2.880(4) 174.6(18) 2_565
O19 H19B O18 0.78(5) 2.17(5) 2.855(2) 146(4) 1_655
O19 H19A O3 0.82 1.81 2.621(2) 169.7 1_454
