#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:42:28 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/60/7236046.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_7236046
loop_
_publ_author_name
'Wang, Xiaoqing'
'Zhang, Liangliang'
'Yang, Jie'
'Liu, Fuling'
'Dai, Fangna'
'Wang, Rongming'
'Sun, Daofeng'
_publ_section_title
;
 Lanthanide metal--organic frameworks containing a novel flexible ligand
 for luminescence sensing of small organic molecules and selective
 adsorption
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              12777
_journal_paper_doi               10.1039/C5TA00061K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C38 H38 N O8 Pr'
_chemical_formula_sum            'C38 H0.5 N O8 Pr'
_chemical_formula_weight         739.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-01
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-11-25 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.135(3)
_cell_angle_beta                 93.963(3)
_cell_angle_gamma                113.872(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8432(3)
_cell_length_b                   10.0408(3)
_cell_length_c                   18.0453(7)
_cell_measurement_temperature    295
_cell_volume                     1626.11(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00    6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00  -20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   92.0000   15.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega   -1.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  6 omega    9.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
  7 omega   28.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   60.0000 63

#__ type_ start__ end____ width___ exp.time_
  9 omega   47.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000    0.0000 61

#__ type_ start__ end____ width___ exp.time_
 10 omega   14.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega    4.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   27.00  119.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
 13 omega  127.00  172.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 14 omega   89.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
 15 omega   46.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 16 omega   90.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   51.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
 18 omega   48.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 87

#__ type_ start__ end____ width___ exp.time_
 19 omega   81.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 20 omega   84.00  149.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
 21 omega  105.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
 22 omega   86.00  174.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
 23 omega   62.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 24 omega   73.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 25 omega   74.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   58.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 27 omega   36.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 28 omega   61.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
 29 omega   45.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
 30 omega  -74.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  -30.0000 123

#__ type_ start__ end____ width___ exp.time_
 31 omega  -69.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 32 omega   22.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -30.0000 103
;
_diffrn_orient_matrix_UB_11      -0.1161753000
_diffrn_orient_matrix_UB_12      0.0087664000
_diffrn_orient_matrix_UB_13      -0.0593015000
_diffrn_orient_matrix_UB_21      -0.1246192000
_diffrn_orient_matrix_UB_22      -0.0769678000
_diffrn_orient_matrix_UB_23      0.0518822000
_diffrn_orient_matrix_UB_31      0.0209614000
_diffrn_orient_matrix_UB_32      0.1489364000
_diffrn_orient_matrix_UB_33      0.0335110000
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10338
_diffrn_reflns_theta_full        62.00
_diffrn_reflns_theta_max         62.00
_diffrn_reflns_theta_min         4.82
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.958
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             717
_refine_diff_density_max         7.336
_refine_diff_density_min         -2.771
_refine_diff_density_rms         0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.1042
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1425P)²+68.7782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2893
_refine_ls_wR_factor_ref         0.2919
_reflns_number_gt                4806
_reflns_number_total             5124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta00061k2.cif
_cod_data_source_block           2337
_cod_original_cell_volume        1626.10(10)
_cod_original_formula_sum        'C38 H0.50 N O8 Pr'
_cod_database_code               7236046
_chemical_oxdiff_formula         'C H O Nd'
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C10(H10A,H10B), C18(H18A,H18B), C36(H36A,H36B), C35(H35A,
 H35B), C37(H37A,H37B)
2.c Me refined with riding coordinates:
 C8(H8A,H8B,H8C)
2.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C13(H13), C31(H31), C20(H20), C24(H24), C23(H23),
 C28(H28), C21(H21), C32(H32), C29(H29), C16(H16)
2.e Idealised Me refined as rotating group:
 C7(H7C,H7D,H7E), C38(H38A,H38B,H38C), C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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 0.00715(8) 0.27666(8) -0.00319(4) 0.0171(3) Uani 1 1 d .
O1 O 0.9393(13) 0.4120(13) 0.0859(6) 0.033(3) Uani 1 1 d .
O5 O 0.0596(16) -0.0616(15) 0.0819(7) 0.044(3) Uani 1 1 d .
O6 O 0.0729(15) 0.1608(13) 0.1023(6) 0.038(3) Uani 1 1 d .
O4 O 0.8040(13) 0.3092(13) 0.9224(6) 0.031(3) Uani 1 1 d .
O2 O 0.8876(14) 0.5992(13) 0.1163(6) 0.034(3) Uani 1 1 d .
O8 O -0.2286(14) 0.0874(14) 0.0457(7) 0.040(3) Uani 1 1 d .
O7 O 0.2370(16) 0.2252(17) -0.0303(8) 0.053(4) Uani 1 1 d .
H7A H 0.2400 0.1308 -0.0317 0.080 Uiso 1 1 d R
H7B H 0.3330 0.2975 -0.0404 0.080 Uiso 1 1 d R
O3 O 0.7704(13) 0.5108(13) 0.9541(6) 0.033(3) Uani 1 1 d .
C33 C 0.0772(17) 0.0424(16) 0.1230(8) 0.024(3) Uani 1 1 d .
C27 C 0.183(2) 0.0121(19) 0.3565(9) 0.035(4) Uani 1 1 d .
C12 C 0.658(2) 0.3403(19) 0.7011(9) 0.036(4) Uani 1 1 d .
H12 H 0.6750 0.2887 0.6626 0.043 Uiso 1 1 calc R
C14 C 0.6901(19) 0.4079(17) 0.8310(9) 0.030(4) Uani 1 1 d .
C30 C 0.1039(18) 0.0304(18) 0.2050(9) 0.027(3) Uani 1 1 d .
C1 C 0.382(2) 0.127(2) 0.4651(9) 0.034(4) Uani 1 1 d .
C25 C 0.9007(17) 0.4826(18) 0.1324(9) 0.028(4) Uani 1 1 d .
C15 C 0.608(2) 0.493(2) 0.8163(9) 0.034(4) Uani 1 1 d .
H15 H 0.5929 0.5467 0.8544 0.040 Uiso 1 1 calc R
C13 C 0.715(2) 0.3322(19) 0.7735(9) 0.033(4) Uani 1 1 d .
H13 H 0.7697 0.2762 0.7827 0.040 Uiso 1 1 calc R
C31 C 0.0694(19) -0.1054(18) 0.2363(9) 0.033(4) Uani 1 1 d .
H31 H 0.0223 -0.1905 0.2072 0.039 Uiso 1 1 calc R
C20 C 0.791(2) 0.438(2) 0.3293(10) 0.045(5) Uani 1 1 d .
H20 H 0.7510 0.4817 0.3621 0.055 Uiso 1 1 calc R
C24 C 0.881(2) 0.260(2) 0.3012(10) 0.042(4) Uani 1 1 d .
H24 H 0.9049 0.1823 0.3152 0.051 Uiso 1 1 calc R
C22 C 0.8743(17) 0.4290(17) 0.2087(9) 0.026(3) Uani 1 1 d .
C3 C 0.647(2) 0.252(2) 0.4589(9) 0.035(4) Uani 1 1 d .
C23 C 0.907(2) 0.311(2) 0.2317(10) 0.038(4) Uani 1 1 d .
H23 H 0.9474 0.2673 0.1990 0.046 Uiso 1 1 calc R
N1 N -0.3930(19) 0.0233(19) 0.1374(9) 0.046(4) Uani 1 1 d .
C28 C 0.214(2) 0.147(2) 0.3242(10) 0.043(5) Uani 1 1 d .
H28 H 0.2607 0.2326 0.3531 0.052 Uiso 1 1 calc R
C19 C 0.819(2) 0.320(2) 0.3524(9) 0.037(4) Uani 1 1 d .
C4 C 0.649(2) 0.3519(19) 0.5157(8) 0.034(4) Uani 1 1 d .
C21 C 0.819(2) 0.493(2) 0.2607(10) 0.041(4) Uani 1 1 d .
H21 H 0.8018 0.5753 0.2483 0.049 Uiso 1 1 calc R
C26 C 0.235(2) 0.000(2) 0.4361(10) 0.042(5) Uani 1 1 d .
H26A H 0.2480 -0.0905 0.4404 0.051 Uiso 1 1 calc R
H26B H 0.1571 -0.0055 0.4677 0.051 Uiso 1 1 calc R
C10 C 0.522(2) 0.442(2) 0.6059(9) 0.040(4) Uani 1 1 d .
H10A H 0.4218 0.4362 0.6071 0.048 Uiso 1 1 calc R
H10B H 0.5844 0.5396 0.5914 0.048 Uiso 1 1 calc R
C11 C 0.577(2) 0.4220(19) 0.6856(9) 0.033(4) Uani 1 1 d .
C5 C 0.522(2) 0.336(2) 0.5463(9) 0.035(4) Uani 1 1 d .
C7 C 0.247(3) 0.195(3) 0.5630(14) 0.062(6) Uani 1 1 d .
H7C H 0.1849 0.0928 0.5632 0.093 Uiso 1 1 calc R
H7D H 0.1933 0.2449 0.5377 0.093 Uiso 1 1 calc R
H7E H 0.2757 0.2329 0.6132 0.093 Uiso 1 1 calc R
C34 C -0.3349(19) 0.095(2) 0.0779(10) 0.039(4) Uani 1 1 d .
C38 C -0.337(3) -0.073(3) 0.1761(14) 0.069(7) Uani 1 1 d .
H38A H -0.2653 -0.0874 0.1476 0.104 Uiso 1 1 calc R
H38B H -0.4184 -0.1650 0.1825 0.104 Uiso 1 1 calc R
H38C H -0.2912 -0.0299 0.2239 0.104 Uiso 1 1 calc R
C2 C 0.512(2) 0.1407(19) 0.4344(8) 0.033(4) Uani 1 1 d .
C9 C 0.509(3) 0.034(2) 0.3743(10) 0.049(5) Uani 1 1 d .
H9A H 0.4110 -0.0433 0.3679 0.073 Uiso 1 1 calc R
H9B H 0.5800 -0.0062 0.3884 0.073 Uiso 1 1 calc R
H9C H 0.5335 0.0832 0.3284 0.073 Uiso 1 1 calc R
C32 C 0.106(2) -0.112(2) 0.3109(10) 0.041(4) Uani 1 1 d .
H32 H 0.0786 -0.2025 0.3318 0.049 Uiso 1 1 calc R
C29 C 0.175(2) 0.1539(19) 0.2492(10) 0.040(4) Uani 1 1 d .
H29 H 0.1986 0.2445 0.2284 0.048 Uiso 1 1 calc R
C17 C 0.7590(16) 0.4093(17) 0.9082(9) 0.025(3) Uani 1 1 d .
C18 C 0.791(2) 0.261(2) 0.4294(9) 0.042(4) Uani 1 1 d .
H18A H 0.8739 0.3226 0.4635 0.050 Uiso 1 1 calc R
H18B H 0.7910 0.1644 0.4293 0.050 Uiso 1 1 calc R
C16 C 0.550(2) 0.495(2) 0.7445(9) 0.039(4) Uani 1 1 d .
H16 H 0.4909 0.5468 0.7354 0.047 Uiso 1 1 calc R
C6 C 0.384(2) 0.218(2) 0.5236(9) 0.035(4) Uani 1 1 d .
C8 C 0.799(2) 0.477(3) 0.5388(13) 0.057(6) Uani 1 1 d .
H8A H 0.7868 0.5360 0.5773 0.086 Uiso 1 1 calc R
H8B H 0.8364 0.5349 0.4966 0.086 Uiso 1 1 calc R
H8C H 0.8690 0.4374 0.5569 0.086 Uiso 1 1 calc R
C36 C -0.525(3) 0.167(3) 0.1121(15) 0.072(7) Uani 1 1 d .
H36A H -0.6245 0.1448 0.0895 0.087 Uiso 1 1 calc R
H36B H -0.4943 0.2544 0.1434 0.087 Uiso 1 1 calc R
C35 C -0.420(2) 0.189(2) 0.0539(12) 0.050(5) Uani 1 1 d .
H35A H -0.3524 0.2910 0.0521 0.060 Uiso 1 1 calc R
H35B H -0.4730 0.1570 0.0054 0.060 Uiso 1 1 calc R
C37 C -0.524(3) 0.042(3) 0.1574(16) 0.079(9) Uani 1 1 d .
H37A H -0.5174 0.0647 0.2101 0.095 Uiso 1 1 calc R
H37B H -0.6133 -0.0457 0.1451 0.095 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -2.4164 10.2820 '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'
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 O5 149.4(4) 1_455 2
O1 Pr1 O6 86.1(4) 1_455 .
O1 Pr1 O4 80.5(4) 1_455 1_454
O1 Pr1 O2 117.4(4) 1_455 2_665
O1 Pr1 O8 76.3(4) 1_455 .
O1 Pr1 O7 138.5(4) 1_455 .
O1 Pr1 O3 70.0(4) 1_455 2_666
O5 Pr1 O6 92.0(4) 2 .
O5 Pr1 O4 84.3(4) 2 1_454
O5 Pr1 O2 82.6(4) 2 2_665
O5 Pr1 O8 74.4(4) 2 .
O5 Pr1 O7 67.9(5) 2 .
O5 Pr1 O3 140.0(4) 2 2_666
O6 Pr1 O4 146.0(4) . 1_454
O6 Pr1 O2 140.1(4) . 2_665
O6 Pr1 O8 70.4(4) . .
O6 Pr1 O7 70.8(5) . .
O6 Pr1 O3 82.7(4) . 2_666
O4 Pr1 O8 76.1(4) 1_454 .
O4 Pr1 O7 136.2(4) 1_454 .
O4 Pr1 O3 120.7(4) 1_454 2_666
O2 Pr1 O4 73.0(4) 2_665 1_454
O2 Pr1 O8 143.0(4) 2_665 .
O2 Pr1 O7 70.5(4) 2_665 .
O2 Pr1 O3 76.9(4) 2_665 2_666
O8 Pr1 O7 123.6(5) . .
O3 Pr1 O8 137.9(4) 2_666 .
O3 Pr1 O7 73.0(5) 2_666 .
C25 O1 Pr1 178.8(11) . 1_655
C33 O5 Pr1 173.0(12) . 2
C33 O6 Pr1 142.9(10) . .
C17 O4 Pr1 138.8(10) . 1_656
C25 O2 Pr1 119.0(10) . 2_665
C34 O8 Pr1 133.8(12) . .
C17 O3 Pr1 129.8(10) . 2_666
O5 C33 O6 125.4(15) . .
O5 C33 C30 118.6(14) . .
O6 C33 C30 116.0(14) . .
C28 C27 C26 122.1(16) . .
C32 C27 C28 116.7(15) . .
C32 C27 C26 121.1(16) . .
C11 C12 C13 121.8(16) . .
C15 C14 C17 119.7(15) . .
C13 C14 C15 119.6(15) . .
C13 C14 C17 120.6(15) . .
C31 C30 C33 120.7(14) . .
C29 C30 C33 120.0(14) . .
C29 C30 C31 119.1(15) . .
C2 C1 C26 117.9(17) . .
C6 C1 C26 120.8(16) . .
C6 C1 C2 121.2(17) . .
O1 C25 C22 119.1(15) . .
O2 C25 O1 122.1(15) . .
O2 C25 C22 118.8(14) . .
C16 C15 C14 119.2(16) . .
C14 C13 C12 119.5(16) . .
C32 C31 C30 119.0(16) . .
C21 C20 C19 122.5(17) . .
C23 C24 C19 122.3(17) . .
C23 C22 C25 120.3(15) . .
C21 C22 C25 122.3(15) . .
C21 C22 C23 117.4(15) . .
C4 C3 C18 120.5(17) . .
C2 C3 C4 119.1(17) . .
C2 C3 C18 120.3(17) . .
C24 C23 C22 120.4(16) . .
C34 N1 C38 123.4(18) . .
C34 N1 C37 113.8(18) . .
C37 N1 C38 122.7(18) . .
C29 C28 C27 120.3(17) . .
C20 C19 C24 116.3(16) . .
C20 C19 C18 122.4(17) . .
C24 C19 C18 121.3(17) . .
C3 C4 C8 117.2(17) . .
C5 C4 C3 120.4(17) . .
C5 C4 C8 122.3(18) . .
C20 C21 C22 120.8(17) . .
C27 C26 C1 114.5(15) . .
C5 C10 C11 117.2(15) . .
C12 C11 C10 123.0(16) . .
C12 C11 C16 117.9(15) . .
C16 C11 C10 119.0(16) . .
C4 C5 C10 120.9(17) . .
C4 C5 C6 120.6(17) . .
C6 C5 C10 118.5(17) . .
O8 C34 N1 126.1(19) . .
O8 C34 C35 125.3(16) . .
N1 C34 C35 108.5(16) . .
C1 C2 C9 120.5(17) . .
C3 C2 C1 120.1(16) . .
C3 C2 C9 119.3(17) . .
C31 C32 C27 123.1(16) . .
C30 C29 C28 121.7(16) . .
O4 C17 O3 124.8(14) . .
O4 C17 C14 116.9(14) . .
O3 C17 C14 118.3(14) . .
C19 C18 C3 115.3(15) . .
C15 C16 C11 121.8(16) . .
C1 C6 C5 118.2(16) . .
C1 C6 C7 122.0(18) . .
C5 C6 C7 119.8(18) . .
C35 C36 C37 107(2) . .
C36 C35 C34 103.9(17) . .
N1 C37 C36 104.2(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O1 2.398(11) 1_455
Pr1 O5 2.413(13) 2
Pr1 O6 2.418(10) .
Pr1 O4 2.463(11) 1_454
Pr1 O2 2.459(11) 2_665
Pr1 O8 2.549(12) .
Pr1 O7 2.593(13) .
Pr1 O3 2.464(11) 2_666
O1 Pr1 2.398(11) 1_655
O1 C25 1.27(2) .
O5 Pr1 2.413(13) 2
O5 C33 1.23(2) .
O6 C33 1.263(19) .
O4 Pr1 2.463(11) 1_656
O4 C17 1.27(2) .
O2 Pr1 2.459(11) 2_665
O2 C25 1.26(2) .
O8 C34 1.26(2) .
O3 Pr1 2.464(11) 2_666
O3 C17 1.28(2) .
C33 C30 1.50(2) .
C27 C28 1.40(3) .
C27 C26 1.51(2) .
C27 C32 1.39(3) .
C12 C13 1.40(2) .
C12 C11 1.37(3) .
C14 C15 1.41(2) .
C14 C13 1.38(2) .
C14 C17 1.50(2) .
C30 C31 1.40(2) .
C30 C29 1.37(3) .
C1 C26 1.55(3) .
C1 C2 1.39(3) .
C1 C6 1.39(3) .
C25 C22 1.48(2) .
C15 C16 1.38(2) .
C31 C32 1.38(2) .
C20 C19 1.39(3) .
C20 C21 1.36(3) .
C24 C23 1.36(3) .
C24 C19 1.40(3) .
C22 C23 1.41(2) .
C22 C21 1.39(2) .
C3 C4 1.42(3) .
C3 C2 1.39(3) .
C3 C18 1.52(3) .
N1 C34 1.32(2) .
N1 C38 1.45(3) .
N1 C37 1.44(3) .
C28 C29 1.39(3) .
C19 C18 1.51(2) .
C4 C5 1.36(3) .
C4 C8 1.53(3) .
C10 C11 1.54(2) .
C10 C5 1.50(3) .
C11 C16 1.39(2) .
C5 C6 1.43(3) .
C7 C6 1.50(3) .
C34 C35 1.54(3) .
C2 C9 1.51(3) .
C36 C35 1.48(3) .
C36 C37 1.50(4) .
