#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:09:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179742 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/38/7003830.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_7003830
loop_
_publ_author_name
'Song, Xue-Qin'
'Liu, Wei-Sheng'
'Dou, Wei'
'Zheng, Jiang-Rong'
'Tang, Xiao-Liang'
'Zhang, Hong-Rui'
'Wang, Da-Qi'
_publ_section_title
;
 Tuning the self-assembly and luminescence properties of lanthanide
 coordination polymers by ligand design
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3582
_journal_page_last               3591
_journal_paper_doi               10.1039/b800217g
_journal_year                    2008
_chemical_formula_sum            'C48 H47 N6 O19 Pr'
_chemical_formula_weight         1152.83
_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                 106.782(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.395(2)
_cell_length_b                   17.708(3)
_cell_length_c                   24.171(4)
_cell_measurement_reflns_used    6019
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.278
_cell_measurement_theta_min      2.243
_cell_volume                     5898.9(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30035
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.7811
_exptl_absorpt_correction_T_min  0.7385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.006
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         10300
_refine_ls_number_restraints     446
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1064P)²+9.0602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.2285
_reflns_number_gt                5328
_reflns_number_total             10300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800217g.txt
_cod_data_source_block           060912d
_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        5898.9(17)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003830
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 0.29211(4) 0.77275(2) 0.01789(2) 0.0594(2) Uani 1 1 d . B .
N1 N 0.3006(5) 0.5351(4) 0.0615(4) 0.073(2) Uani 1 1 d . . .
H1 H 0.3139 0.4881 0.0685 0.088 Uiso 1 1 calc R A 1
N2 N 0.2710(7) 1.0052(4) 0.0748(3) 0.092(3) Uani 1 1 d . . .
H2 H 0.2600 1.0530 0.0725 0.111 Uiso 1 1 calc R . .
N3 N 0.5146(6) 0.7557(4) 0.1848(3) 0.071(2) Uani 1 1 d . . .
H3 H 0.5710 0.7523 0.2096 0.085 Uiso 1 1 calc R . .
N4 N 0.1347(7) 0.7400(4) 0.0714(5) 0.078(2) Uani 1 1 d . B .
N5 N 0.4220(8) 0.8339(6) -0.0486(4) 0.093(3) Uani 1 1 d . B .
N6 N 0.1744(7) 0.7194(6) -0.0996(5) 0.086(3) Uani 1 1 d . B .
O1 O 0.4224(4) 0.4230(3) 0.0721(3) 0.0607(15) Uani 1 1 d . . .
O2 O 0.3565(4) 0.6504(3) 0.0507(3) 0.0739(18) Uani 1 1 d . . .
O3 O 0.1174(15) 0.4510(12) 0.0222(9) 0.110(5) Uani 0.450(12) 1 d PDU B 1
O3' O 0.1307(12) 0.4571(9) -0.0162(8) 0.116(6) Uani 0.550(12) 1 d PD B 2
O4 O 0.1605(4) 1.1201(3) 0.0318(2) 0.0615(15) Uani 1 1 d . . .
O5 O 0.2300(5) 0.8936(3) 0.0346(3) 0.0731(18) Uani 1 1 d . . .
O6 O 0.4170(10) 1.0132(8) 0.2259(5) 0.192(4) Uani 1 1 d DU . .
O7 O 0.6957(4) 0.8054(4) 0.2267(3) 0.0709(17) Uani 1 1 d . . .
O8 O 0.4291(5) 0.8021(3) 0.0996(3) 0.0654(16) Uani 1 1 d . . .
O9 O 0.3432(9) 0.8164(8) 0.2185(5) 0.162(3) Uani 1 1 d DU . .
O10 O 0.2205(6) 0.7492(4) 0.1015(3) 0.083(2) Uani 1 1 d . . .
O11 O 0.1193(5) 0.7443(4) 0.0168(4) 0.084(2) Uani 1 1 d . . .
O12 O 0.0677(6) 0.7250(5) 0.0923(4) 0.117(3) Uani 1 1 d . . .
O13 O 0.3670(6) 0.8756(4) -0.0297(3) 0.087(2) Uani 1 1 d . . .
O14 O 0.4181(6) 0.7642(4) -0.0367(4) 0.094(2) Uani 1 1 d . . .
O15 O 0.4740(8) 0.8559(6) -0.0771(5) 0.150(4) Uani 1 1 d . . .
O16 O 0.1806(6) 0.7891(4) -0.0863(3) 0.091(2) Uani 1 1 d . . .
O17 O 0.2236(6) 0.6744(4) -0.0625(3) 0.094(2) Uani 1 1 d . . .
O18 O 0.1209(7) 0.6982(6) -0.1455(4) 0.121(3) Uani 1 1 d . . .
C1 C 0.3554(6) 0.3150(4) 0.1051(4) 0.051(2) Uani 1 1 d . . .
C2 C 0.2925(6) 0.2688(4) 0.0653(3) 0.052(2) Uani 1 1 d . . .
C3 C 0.2092(6) 0.2409(4) 0.0773(4) 0.055(2) Uani 1 1 d . . .
C4 C 0.1925(6) 0.2551(5) 0.1308(4) 0.058(2) Uani 1 1 d . . .
C5 C 0.2542(6) 0.3060(5) 0.1692(4) 0.058(2) Uani 1 1 d . . .
C6 C 0.3343(6) 0.3365(4) 0.1556(4) 0.057(2) Uani 1 1 d . . .
C7 C 0.4463(7) 0.3470(4) 0.0936(4) 0.065(2) Uani 1 1 d . . .
H7A H 0.4998 0.3477 0.1289 0.078 Uiso 1 1 calc R . .
H7B H 0.4649 0.3165 0.0651 0.078 Uiso 1 1 calc R . .
C8 C 0.3111(9) 0.2483(6) 0.0084(5) 0.092(3) Uani 1 1 d . . .
H8A H 0.2763 0.2824 -0.0212 0.138 Uiso 1 1 calc R . .
H8B H 0.2896 0.1975 -0.0020 0.138 Uiso 1 1 calc R . .
H8C H 0.3793 0.2519 0.0125 0.138 Uiso 1 1 calc R . .
C9 C 0.1337(7) 1.1987(4) 0.0314(4) 0.072(3) Uani 1 1 d . . .
H9A H 0.0710 1.2032 0.0387 0.086 Uiso 1 1 calc R . .
H9B H 0.1285 1.2205 -0.0062 0.086 Uiso 1 1 calc R . .
C10 C 0.1068(8) 0.2193(6) 0.1452(5) 0.095(3) Uani 1 1 d . . .
H10A H 0.1222 0.2118 0.1862 0.143 Uiso 1 1 calc R . .
H10B H 0.0923 0.1715 0.1259 0.143 Uiso 1 1 calc R . .
H10C H 0.0514 0.2519 0.1327 0.143 Uiso 1 1 calc R . .
C11 C 0.7688(7) 0.8320(6) 0.2774(4) 0.079(3) Uani 1 1 d . . .
H11A H 0.7712 0.8868 0.2770 0.095 Uiso 1 1 calc R . .
H11B H 0.8319 0.8129 0.2773 0.095 Uiso 1 1 calc R . .
C12 C 0.3980(7) 0.3945(5) 0.1956(4) 0.077(3) Uani 1 1 d . . .
H12A H 0.4601 0.3725 0.2142 0.115 Uiso 1 1 calc R . .
H12B H 0.3676 0.4099 0.2243 0.115 Uiso 1 1 calc R . .
H12C H 0.4064 0.4376 0.1735 0.115 Uiso 1 1 calc R . .
C13 C 0.3724(6) 0.5812(4) 0.0590(4) 0.056(2) Uani 1 1 d . B .
C14 C 0.4727(6) 0.5498(4) 0.0681(3) 0.051(2) Uani 1 1 d . . .
C15 C 0.4968(6) 0.4729(4) 0.0739(3) 0.052(2) Uani 1 1 d . B .
C16 C 0.5893(7) 0.4493(5) 0.0805(4) 0.067(3) Uani 1 1 d . . .
H16 H 0.6038 0.3980 0.0831 0.081 Uiso 1 1 calc R B .
C17 C 0.6614(8) 0.5017(6) 0.0835(5) 0.082(3) Uani 1 1 d . B .
H17 H 0.7249 0.4856 0.0889 0.099 Uiso 1 1 calc R . .
C18 C 0.6406(8) 0.5769(6) 0.0785(5) 0.083(3) Uani 1 1 d . . .
H18A H 0.6896 0.6118 0.0801 0.100 Uiso 1 1 calc R B .
C19 C 0.5472(7) 0.6010(5) 0.0711(4) 0.070(3) Uani 1 1 d . B .
H19 H 0.5335 0.6525 0.0680 0.084 Uiso 1 1 calc R . .
C20 C 0.2013(7) 0.5594(5) 0.0531(6) 0.094(4) Uani 0.450(12) 1 d PD B 1
H20A H 0.1726 0.5727 0.0129 0.113 Uiso 0.450(12) 1 calc PR B 1
H20B H 0.2010 0.6041 0.0762 0.113 Uiso 0.450(12) 1 calc PR B 1
C21 C 0.1428(19) 0.5003(12) 0.0693(11) 0.098(5) Uani 0.450(12) 1 d PDU B 1
C22 C 0.0902(19) 0.4805(13) 0.1090(9) 0.107(5) Uani 0.450(12) 1 d PDU B 1
H22 H 0.0907 0.5059 0.1427 0.128 Uiso 0.450(12) 1 calc PR B 1
C23 C 0.0354(17) 0.4124(12) 0.0858(10) 0.103(5) Uani 0.450(12) 1 d PDU B 1
H23 H -0.0034 0.3847 0.1032 0.124 Uiso 0.450(12) 1 calc PR B 1
C24 C 0.053(4) 0.396(2) 0.0307(15) 0.104(4) Uani 0.450(12) 1 d PDU B 1
H24 H 0.0261 0.3566 0.0058 0.125 Uiso 0.450(12) 1 calc PR B 1
C20' C 0.2013(7) 0.5594(5) 0.0531(6) 0.094(4) Uani 0.550(12) 1 d PD B 2
H20C H 0.1940 0.5824 0.0880 0.113 Uiso 0.550(12) 1 calc PR B 2
H20D H 0.1822 0.5956 0.0218 0.113 Uiso 0.550(12) 1 calc PR B 2
C21' C 0.1437(15) 0.4920(10) 0.0392(9) 0.088(4) Uani 0.550(12) 1 d PDU B 2
C22' C 0.0925(15) 0.4513(11) 0.0701(8) 0.099(4) Uani 0.550(12) 1 d PDU B 2
H22' H 0.0888 0.4635 0.1068 0.119 Uiso 0.550(12) 1 calc PR B 2
C23' C 0.047(3) 0.3890(19) 0.0372(12) 0.107(4) Uani 0.550(12) 1 d PDU B 2
H23' H 0.0104 0.3522 0.0485 0.129 Uiso 0.550(12) 1 calc PR B 2
C24' C 0.0685(15) 0.3926(10) -0.0168(8) 0.104(4) Uani 0.550(12) 1 d PDU B 2
H24' H 0.0462 0.3591 -0.0474 0.124 Uiso 0.550(12) 1 calc PR B 2
C25 C 0.2161(7) 0.9627(5) 0.0342(4) 0.056(2) Uani 1 1 d . B .
C26 C 0.1367(6) 0.9992(4) -0.0112(3) 0.0459(19) Uani 1 1 d . . .
C27 C 0.1078(6) 1.0748(4) -0.0130(4) 0.053(2) Uani 1 1 d . B .
C28 C 0.0319(7) 1.1018(5) -0.0578(4) 0.063(2) Uani 1 1 d . . .
H28 H 0.0128 1.1520 -0.0581 0.076 Uiso 1 1 calc R B .
C29 C -0.0154(7) 1.0538(6) -0.1019(4) 0.074(3) Uani 1 1 d . B .
H29 H -0.0661 1.0725 -0.1320 0.088 Uiso 1 1 calc R . .
C30 C 0.0103(8) 0.9803(6) -0.1024(4) 0.075(3) Uani 1 1 d . . .
H30 H -0.0221 0.9491 -0.1328 0.090 Uiso 1 1 calc R B .
C31 C 0.0846(8) 0.9523(5) -0.0577(4) 0.067(3) Uani 1 1 d . B .
H31 H 0.1012 0.9015 -0.0578 0.081 Uiso 1 1 calc R . .
C32 C 0.3504(10) 0.9779(7) 0.1244(5) 0.112(4) Uani 1 1 d U . .
H32A H 0.3450 0.9237 0.1282 0.134 Uiso 1 1 calc R . .
H32B H 0.4124 0.9887 0.1178 0.134 Uiso 1 1 calc R . .
C33 C 0.3457(12) 1.0142(10) 0.1764(6) 0.145(4) Uani 1 1 d DU . .
C34 C 0.2681(14) 1.0327(12) 0.1949(7) 0.188(5) Uani 1 1 d DU . .
H34 H 0.2037 1.0227 0.1750 0.226 Uiso 1 1 calc R . .
C35 C 0.3004(15) 1.0696(11) 0.2491(7) 0.183(5) Uani 1 1 d DU . .
H35 H 0.2641 1.1000 0.2664 0.219 Uiso 1 1 calc R . .
C36 C 0.3927(15) 1.0517(12) 0.2697(7) 0.179(5) Uani 1 1 d DU . .
H36 H 0.4335 1.0626 0.3063 0.215 Uiso 1 1 calc R . .
C37 C 0.5061(7) 0.7985(4) 0.1385(4) 0.055(2) Uani 1 1 d . B .
C38 C 0.5912(7) 0.8435(5) 0.1341(4) 0.059(2) Uani 1 1 d . . .
C39 C 0.6820(7) 0.8467(6) 0.1763(4) 0.068(3) Uani 1 1 d . B .
C40 C 0.7553(9) 0.8883(8) 0.1657(5) 0.103(4) Uani 1 1 d . . .
H40 H 0.8165 0.8875 0.1924 0.123 Uiso 1 1 calc R B .
C41 C 0.7403(11) 0.9311(8) 0.1163(6) 0.119(5) Uani 1 1 d . B .
H41 H 0.7907 0.9602 0.1107 0.142 Uiso 1 1 calc R . .
C42 C 0.6529(11) 0.9312(7) 0.0758(5) 0.103(4) Uani 1 1 d . . .
H42 H 0.6431 0.9599 0.0423 0.124 Uiso 1 1 calc R B .
C43 C 0.5780(8) 0.8879(6) 0.0847(4) 0.076(3) Uani 1 1 d . B .
H43 H 0.5176 0.8885 0.0571 0.091 Uiso 1 1 calc R . .
C44 C 0.4338(8) 0.7135(6) 0.1965(5) 0.084(3) Uani 1 1 d . . .
H44A H 0.3835 0.7064 0.1603 0.101 Uiso 1 1 calc R . .
H44B H 0.4572 0.6639 0.2111 0.101 Uiso 1 1 calc R . .
C45 C 0.3915(12) 0.7488(10) 0.2369(6) 0.128(4) Uani 1 1 d DU . .
C46 C 0.3909(12) 0.7305(10) 0.2920(6) 0.143(4) Uani 1 1 d DU . .
H46 H 0.4226 0.6909 0.3151 0.172 Uiso 1 1 calc R . .
C47 C 0.3319(13) 0.7849(11) 0.3047(8) 0.158(5) Uani 1 1 d DU . .
H47 H 0.3128 0.7842 0.3383 0.189 Uiso 1 1 calc R . .
C48 C 0.3035(13) 0.8409(12) 0.2630(7) 0.171(4) Uani 1 1 d DU . .
H48 H 0.2673 0.8841 0.2640 0.205 Uiso 1 1 calc R . .
O19 O 0.116(3) 0.193(3) 0.3223(19) 0.31(2) Uiso 0.50 1 d P . .
O20 O 0.246(3) 0.564(2) 0.2297(17) 0.286(17) Uiso 0.50 1 d P . .
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
O5 Pr1 O2 151.3(2) . . ?
O5 Pr1 O8 85.8(2) . . ?
O2 Pr1 O8 77.1(2) . . ?
O5 Pr1 O11 76.5(2) . . ?
O2 Pr1 O11 96.2(2) . . ?
O8 Pr1 O11 128.3(2) . . ?
O5 Pr1 O14 119.9(2) . . ?
O2 Pr1 O14 81.5(2) . . ?
O8 Pr1 O14 84.3(2) . . ?
O11 Pr1 O14 146.2(3) . . ?
O5 Pr1 O13 70.5(2) . . ?
O2 Pr1 O13 128.3(2) . . ?
O8 Pr1 O13 82.2(2) . . ?
O11 Pr1 O13 132.8(2) . . ?
O14 Pr1 O13 49.5(2) . . ?
O5 Pr1 O10 76.0(2) . . ?
O2 Pr1 O10 78.2(2) . . ?
O8 Pr1 O10 78.9(2) . . ?
O11 Pr1 O10 49.9(3) . . ?
O14 Pr1 O10 156.1(3) . . ?
O13 Pr1 O10 142.4(2) . . ?
O5 Pr1 O16 84.7(2) . . ?
O2 Pr1 O16 119.7(2) . . ?
O8 Pr1 O16 155.0(2) . . ?
O11 Pr1 O16 71.3(3) . . ?
O14 Pr1 O16 80.5(3) . . ?
O13 Pr1 O16 72.8(2) . . ?
O10 Pr1 O16 120.7(3) . . ?
O5 Pr1 O17 130.4(2) . . ?
O2 Pr1 O17 70.6(2) . . ?
O8 Pr1 O17 143.7(2) . . ?
O11 Pr1 O17 72.4(3) . . ?
O14 Pr1 O17 75.1(3) . . ?
O13 Pr1 O17 105.1(3) . . ?
O10 Pr1 O17 109.3(3) . . ?
O16 Pr1 O17 49.3(2) . . ?
C13 N1 C20 123.9(7) . . ?
C13 N1 H1 118.0 . . ?
C20 N1 H1 118.0 . . ?
C25 N2 C32 125.4(8) . . ?
C25 N2 H2 117.3 . . ?
C32 N2 H2 117.3 . . ?
C37 N3 C44 124.3(8) . . ?
C37 N3 H3 117.9 . . ?
C44 N3 H3 117.9 . . ?
O12 N4 O10 122.9(11) . . ?
O12 N4 O11 120.7(11) . . ?
O10 N4 O11 116.3(9) . . ?
O15 N5 O13 124.8(11) . . ?
O15 N5 O14 120.9(11) . . ?
O13 N5 O14 114.4(9) . . ?
O18 N6 O17 122.4(11) . . ?
O18 N6 O16 120.7(10) . . ?
O17 N6 O16 116.9(9) . . ?
C15 O1 C7 118.8(6) . . ?
C13 O2 Pr1 166.4(6) . . ?
C21 O3 C24 110.0(11) . . ?
C21' O3' C24' 105.1(9) . . ?
C27 O4 C9 117.9(6) . . ?
C25 O5 Pr1 161.3(6) . . ?
C33 O6 C36 112.4(14) . . ?
C39 O7 C11 117.2(7) . . ?
C37 O8 Pr1 163.4(6) . . ?
C45 O9 C48 107.0(14) . . ?
N4 O10 Pr1 96.7(6) . . ?
N4 O11 Pr1 97.1(6) . . ?
N5 O13 Pr1 97.9(6) . . ?
N5 O14 Pr1 98.3(6) . . ?
N6 O16 Pr1 96.7(6) . . ?
N6 O17 Pr1 97.1(6) . . ?
C2 C1 C6 120.4(8) . . ?
C2 C1 C7 121.2(8) . . ?
C6 C1 C7 118.4(8) . . ?
C1 C2 C3 119.5(8) . . ?
C1 C2 C8 121.3(9) . . ?
C3 C2 C8 119.2(8) . . ?
C2 C3 C4 120.8(8) . . ?
C2 C3 C9 120.0(8) . 1_545 ?
C4 C3 C9 119.2(9) . 1_545 ?
C3 C4 C5 118.5(8) . . ?
C3 C4 C10 120.3(8) . . ?
C5 C4 C10 121.2(9) . . ?
C6 C5 C4 120.0(8) . . ?
C6 C5 C11 119.2(8) . 2_645 ?
C4 C5 C11 120.7(8) . 2_645 ?
C1 C6 C5 120.3(8) . . ?
C1 C6 C12 119.7(8) . . ?
C5 C6 C12 119.9(8) . . ?
O1 C7 C1 106.4(6) . . ?
O1 C7 H7A 110.4 . . ?
C1 C7 H7A 110.4 . . ?
O1 C7 H7B 110.4 . . ?
C1 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C3 109.8(7) . 1_565 ?
O4 C9 H9A 109.7 . . ?
C3 C9 H9A 109.7 1_565 . ?
O4 C9 H9B 109.7 . . ?
C3 C9 H9B 109.7 1_565 . ?
H9A C9 H9B 108.2 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 C11 C5 110.1(7) . 2_655 ?
O7 C11 H11A 109.6 . . ?
C5 C11 H11A 109.6 2_655 . ?
O7 C11 H11B 109.6 . . ?
C5 C11 H11B 109.6 2_655 . ?
H11A C11 H11B 108.2 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 N1 119.9(8) . . ?
O2 C13 C14 120.6(8) . . ?
N1 C13 C14 119.4(7) . . ?
C19 C14 C15 117.6(8) . . ?
C19 C14 C13 117.4(7) . . ?
C15 C14 C13 125.0(7) . . ?
C16 C15 O1 122.2(8) . . ?
C16 C15 C14 121.0(8) . . ?
O1 C15 C14 116.8(7) . . ?
C15 C16 C17 119.8(9) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.6(10) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.9(10) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C14 121.0(9) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
N1 C20 C21 111.7(14) . . ?
N1 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
N1 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
O3 C21 C22 109.3(10) . . ?
O3 C21 C20 105.3(17) . . ?
C22 C21 C20 144.3(19) . . ?
C21 C22 C23 106.2(10) . . ?
C21 C22 H22 126.9 . . ?
C23 C22 H22 126.9 . . ?
C24 C23 C22 107.4(10) . . ?
C24 C23 H23 126.3 . . ?
C22 C23 H23 126.3 . . ?
O3 C24 C23 107.0(11) . . ?
O3 C24 H24 126.5 . . ?
C23 C24 H24 126.5 . . ?
C22' C21' O3' 109.4(10) . . ?
C21' C22' C23' 109.4(11) . . ?
C21' C22' H22' 125.3 . . ?
C23' C22' H22' 125.3 . . ?
C22' C23' C24' 107.3(10) . . ?
C22' C23' H23' 126.4 . . ?
C24' C23' H23' 126.4 . . ?
C23' C24' O3' 108.7(10) . . ?
C23' C24' H24' 125.6 . . ?
O3' C24' H24' 125.6 . . ?
O5 C25 N2 120.1(8) . . ?
O5 C25 C26 121.6(8) . . ?
N2 C25 C26 118.3(7) . . ?
C27 C26 C31 116.7(8) . . ?
C27 C26 C25 126.8(7) . . ?
C31 C26 C25 116.6(7) . . ?
C28 C27 O4 122.8(7) . . ?
C28 C27 C26 121.1(8) . . ?
O4 C27 C26 116.0(7) . . ?
C29 C28 C27 119.6(8) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 121.6(9) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 119.5(9) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C26 121.5(8) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
C33 C32 N2 110.1(10) . . ?
C33 C32 H32A 109.6 . . ?
N2 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
N2 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
O6 C33 C34 101.6(13) . . ?
O6 C33 C32 124.3(14) . . ?
C34 C33 C32 130.5(14) . . ?
C33 C34 C35 109.5(16) . . ?
C33 C34 H34 125.2 . . ?
C35 C34 H34 125.2 . . ?
C36 C35 C34 105.3(16) . . ?
C36 C35 H35 127.3 . . ?
C34 C35 H35 127.3 . . ?
C35 C36 O6 106.2(15) . . ?
C35 C36 H36 126.9 . . ?
O6 C36 H36 126.9 . . ?
O8 C37 N3 121.2(8) . . ?
O8 C37 C38 119.6(8) . . ?
N3 C37 C38 119.2(8) . . ?
C43 C38 C39 117.8(9) . . ?
C43 C38 C37 116.8(9) . . ?
C39 C38 C37 125.3(8) . . ?
C40 C39 O7 121.8(10) . . ?
C40 C39 C38 119.2(9) . . ?
O7 C39 C38 118.9(8) . . ?
C39 C40 C41 121.5(12) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C42 C41 C40 120.5(11) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.2(11) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C38 121.5(10) . . ?
C42 C43 H43 119.2 . . ?
C38 C43 H43 119.2 . . ?
C45 C44 N3 115.0(10) . . ?
C45 C44 H44A 108.5 . . ?
N3 C44 H44A 108.5 . . ?
C45 C44 H44B 108.5 . . ?
N3 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C46 C45 O9 111.7(15) . . ?
C46 C45 C44 132.9(16) . . ?
O9 C45 C44 115.3(12) . . ?
C45 C46 C47 103.2(16) . . ?
C45 C46 H46 128.4 . . ?
C47 C46 H46 128.4 . . ?
C46 C47 C48 114.3(17) . . ?
C46 C47 H47 122.9 . . ?
C48 C47 H47 122.9 . . ?
C47 C48 O9 103.4(16) . . ?
C47 C48 H48 128.3 . . ?
O9 C48 H48 128.3 . . ?
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 O5 2.398(5) . ?
Pr1 O2 2.399(5) . ?
Pr1 O8 2.410(6) . ?
Pr1 O11 2.531(7) . ?
Pr1 O14 2.536(7) . ?
Pr1 O13 2.552(7) . ?
Pr1 O10 2.555(7) . ?
Pr1 O16 2.583(7) . ?
Pr1 O17 2.584(7) . ?
N1 C13 1.333(11) . ?
N1 C20 1.449(12) . ?
N1 H1 0.8600 . ?
N2 C25 1.306(11) . ?
N2 C32 1.477(13) . ?
N2 H2 0.8600 . ?
N3 C37 1.326(11) . ?
N3 C44 1.477(12) . ?
N3 H3 0.8600 . ?
N4 O12 1.240(11) . ?
N4 O10 1.250(11) . ?
N4 O11 1.275(11) . ?
N5 O15 1.218(11) . ?
N5 O13 1.261(11) . ?
N5 O14 1.272(11) . ?
N6 O18 1.213(11) . ?
N6 O17 1.254(11) . ?
N6 O16 1.273(10) . ?
O1 C15 1.379(9) . ?
O1 C7 1.447(9) . ?
O2 C13 1.252(9) . ?
O3 C21 1.397(16) . ?
O3 C24 1.403(16) . ?
O3' C21' 1.438(15) . ?
O3' C24' 1.449(15) . ?
O4 C27 1.386(9) . ?
O4 C9 1.444(9) . ?
O5 C25 1.240(9) . ?
O6 C33 1.333(12) . ?
O6 C36 1.386(14) . ?
O7 C39 1.384(10) . ?
O7 C11 1.446(10) . ?
O8 C37 1.231(9) . ?
O9 C45 1.392(14) . ?
O9 C48 1.424(14) . ?
C1 C2 1.384(11) . ?
C1 C6 1.394(11) . ?
C1 C7 1.523(12) . ?
C2 C3 1.403(12) . ?
C2 C8 1.518(13) . ?
C3 C4 1.406(12) . ?
C3 C9 1.507(12) 1_545 ?
C4 C5 1.410(12) . ?
C4 C10 1.514(13) . ?
C5 C6 1.394(12) . ?
C5 C11 1.494(12) 2_645 ?
C6 C12 1.523(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C3 1.507(12) 1_565 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C5 1.494(12) 2_655 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.502(11) . ?
C14 C19 1.390(12) . ?
C14 C15 1.404(10) . ?
C15 C16 1.359(12) . ?
C16 C17 1.380(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.361(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(13) . ?
C18 H18A 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.465(15) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.426(16) . ?
C22 C23 1.461(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.454(17) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C21' C22' 1.391(15) . ?
C22' C23' 1.405(16) . ?
C22' H22' 0.9300 . ?
C23' C24' 1.425(16) . ?
C23' H23' 0.9300 . ?
C24' H24' 0.9300 . ?
C25 C26 1.484(11) . ?
C26 C27 1.398(10) . ?
C26 C31 1.425(11) . ?
C27 C28 1.382(11) . ?
C28 C29 1.379(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.354(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.375(13) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.430(17) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.357(16) . ?
C34 C35 1.417(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.316(15) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.492(12) . ?
C38 C43 1.395(12) . ?
C38 C39 1.408(12) . ?
C39 C40 1.371(13) . ?
C40 C41 1.378(16) . ?
C40 H40 0.9300 . ?
C41 C42 1.353(17) . ?
C41 H41 0.9300 . ?
C42 C43 1.390(14) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.435(18) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.373(14) . ?
C46 C47 1.375(15) . ?
C46 H46 0.9300 . ?
C47 C48 1.388(15) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
