#------------------------------------------------------------------------------
#$Date: 2017-08-09 08:06:00 +0300 (Wed, 09 Aug 2017) $
#$Revision: 199664 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/88/7228883.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_7228883
loop_
_publ_author_name
'He, Hongming'
'Chen, Si-Hang'
'Zhang, De-Yu'
'Yang, En-Cui'
'Zhao, Xiao-Jun'
_publ_section_title
;
 A luminescent metal--organic framework as an ideal chemosensor for
 nitroaromatic compounds
;
_journal_issue                   62
_journal_name_full               'RSC Adv.'
_journal_page_first              38871
_journal_paper_doi               10.1039/C7RA06320B
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C48 H30 N12 O16 Pr2'
_chemical_formula_sum            'C48 H30 N12 O16 Pr2'
_chemical_formula_weight         1312.66
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-24 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.374(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8728(13)
_cell_length_b                   14.1665(8)
_cell_length_c                   22.8202(12)
_cell_measurement_reflns_used    3227
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.28
_cell_volume                     7974.4(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25484
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.149
_diffrn_reflns_theta_max         25.149
_diffrn_reflns_theta_min         1.651
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pale
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Flack x determined using 3751 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         14286
_refine_ls_number_restraints     1892
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0463P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1181
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.859
_reflns_Friedel_fraction_max     0.859
_reflns_number_gt                10528
_reflns_number_total             14286
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra06320b2.cif
_cod_data_source_block           2_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7228883
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.904
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.9799(5) 0.1486(8) 0.5608(6) 0.035(2) Uani 1 1 d . U
C2 C 0.9845(5) 0.2519(8) 0.5498(6) 0.038(2) Uani 1 1 d . U
C3 C 0.9394(5) 0.3091(8) 0.5497(6) 0.038(2) Uani 1 1 d . U
H3 H 0.9066 0.2831 0.5573 0.045 Uiso 1 1 calc R U
C4 C 0.9425(5) 0.4028(9) 0.5386(6) 0.040(2) Uani 1 1 d . U
C5 C 0.9902(5) 0.4426(9) 0.5223(6) 0.044(2) Uani 1 1 d . U
H5 H 0.9922 0.5062 0.5128 0.053 Uiso 1 1 calc R U
C6 C 1.0333(5) 0.3835(9) 0.5211(6) 0.043(2) Uani 1 1 d . U
H6 H 1.0652 0.4083 0.5103 0.052 Uiso 1 1 calc R U
C7 C 1.0320(5) 0.2896(9) 0.5351(6) 0.041(2) Uani 1 1 d . U
H7 H 1.0626 0.2520 0.5347 0.049 Uiso 1 1 calc R U
C8 C 0.8465(5) 0.4547(8) 0.5495(6) 0.040(2) Uani 1 1 d . U
C9 C 0.7733(4) 0.3676(8) 0.5643(6) 0.039(2) Uani 1 1 d . U
C10 C 0.7658(5) 0.5260(8) 0.5570(6) 0.042(2) Uani 1 1 d . U
C11 C 0.7014(5) 0.2459(8) 0.5681(6) 0.038(2) Uani 1 1 d . U
C12 C 0.6966(5) 0.1472(8) 0.5685(6) 0.042(2) Uani 1 1 d . U
H12 H 0.7274 0.1100 0.5691 0.051 Uiso 1 1 calc R U
C13 C 0.6459(5) 0.1041(9) 0.5679(6) 0.044(2) Uani 1 1 d . U
H13 H 0.6432 0.0387 0.5698 0.053 Uiso 1 1 calc R U
C14 C 0.5980(5) 0.1616(9) 0.5643(6) 0.042(2) Uani 1 1 d . U
H14 H 0.5638 0.1343 0.5629 0.050 Uiso 1 1 calc R U
C15 C 0.6038(5) 0.2563(8) 0.5631(6) 0.037(2) Uani 1 1 d . U
C16 C 0.6551(4) 0.2988(8) 0.5668(6) 0.036(2) Uani 1 1 d . U
H16 H 0.6577 0.3643 0.5683 0.043 Uiso 1 1 calc R U
C17 C 0.7447(5) 0.7002(8) 0.5462(6) 0.042(2) Uani 1 1 d . U
C18 C 0.7006(5) 0.7580(9) 0.5379(6) 0.046(2) Uani 1 1 d . U
H18 H 0.6665 0.7334 0.5412 0.055 Uiso 1 1 calc R U
C19 C 0.7056(5) 0.8511(9) 0.5249(6) 0.045(2) Uani 1 1 d . U
H19 H 0.6751 0.8896 0.5205 0.055 Uiso 1 1 calc R U
C20 C 0.7565(4) 0.8897(9) 0.5182(6) 0.041(2) Uani 1 1 d . U
H20 H 0.7599 0.9530 0.5085 0.049 Uiso 1 1 calc R U
C21 C 0.8020(4) 0.8304(8) 0.5263(6) 0.036(2) Uani 1 1 d . U
C22 C 0.7971(5) 0.7367(8) 0.5415(6) 0.039(2) Uani 1 1 d . U
H22 H 0.8275 0.6983 0.5485 0.047 Uiso 1 1 calc R U
C23 C 0.8563(4) 0.8686(8) 0.5210(6) 0.034(2) Uani 1 1 d . U
C24 C 0.5557(4) 0.3184(9) 0.5590(6) 0.037(2) Uani 1 1 d . U
C25 C 0.3580(5) 0.1520(9) 0.4249(6) 0.041(2) Uani 1 1 d . U
C26 C 0.3085(5) 0.0892(9) 0.4140(6) 0.043(2) Uani 1 1 d . U
C27 C 0.3146(5) -0.0058(9) 0.4157(6) 0.045(2) Uani 1 1 d . U
H27 H 0.3490 -0.0326 0.4221 0.054 Uiso 1 1 calc R U
C28 C 0.2686(5) -0.0627(10) 0.4077(6) 0.053(2) Uani 1 1 d . U
H28 H 0.2722 -0.1278 0.4048 0.064 Uiso 1 1 calc R U
C29 C 0.2185(6) -0.0236(10) 0.4042(6) 0.051(2) Uani 1 1 d . U
H29 H 0.1882 -0.0622 0.4033 0.061 Uiso 1 1 calc R U
C30 C 0.2123(5) 0.0737(9) 0.4019(6) 0.042(2) Uani 1 1 d . U
C31 C 0.2576(5) 0.1294(8) 0.4054(6) 0.039(2) Uani 1 1 d . U
H31 H 0.2541 0.1946 0.4019 0.047 Uiso 1 1 calc R U
C32 C 0.1380(5) 0.1946(8) 0.3931(6) 0.038(2) Uani 1 1 d . U
C33 C 0.0623(4) 0.2813(8) 0.3898(6) 0.0363(19) Uani 1 1 d . U
C34 C 0.1422(4) 0.3490(8) 0.3843(6) 0.038(2) Uani 1 1 d . U
C35 C 0.1662(5) 0.5227(9) 0.3930(6) 0.041(2) Uani 1 1 d . U
C36 C 0.2091(5) 0.5838(9) 0.3976(7) 0.051(2) Uani 1 1 d . U
H36 H 0.2430 0.5605 0.3918 0.062 Uiso 1 1 calc R U
C37 C 0.2045(6) 0.6746(10) 0.4098(6) 0.050(2) Uani 1 1 d . U
H37 H 0.2354 0.7121 0.4153 0.060 Uiso 1 1 calc R U
C38 C 0.1551(5) 0.7140(9) 0.4144(6) 0.048(2) Uani 1 1 d . U
H38 H 0.1520 0.7787 0.4200 0.057 Uiso 1 1 calc R U
C39 C 0.1101(4) 0.6573(8) 0.4108(6) 0.036(2) Uani 1 1 d . U
C40 C 0.1148(5) 0.5609(8) 0.4027(6) 0.044(2) Uani 1 1 d . U
H40 H 0.0850 0.5215 0.4036 0.052 Uiso 1 1 calc R U
C41 C 0.0563(5) 0.6961(8) 0.4203(6) 0.037(2) Uani 1 1 d . U
C42 C -0.0337(4) 0.2315(8) 0.3954(6) 0.036(2) Uani 1 1 d . U
C43 C -0.0256(4) 0.1385(8) 0.4113(5) 0.0344(19) Uani 1 1 d . U
H43 H 0.0093 0.1142 0.4188 0.041 Uiso 1 1 calc R U
C44 C -0.0710(4) 0.0799(8) 0.4163(6) 0.034(2) Uani 1 1 d . U
C45 C -0.1219(5) 0.1151(8) 0.4110(6) 0.042(2) Uani 1 1 d . U
H45 H -0.1515 0.0772 0.4160 0.050 Uiso 1 1 calc R U
C46 C -0.1280(5) 0.2123(8) 0.3976(6) 0.046(2) Uani 1 1 d . U
H46 H -0.1626 0.2383 0.3940 0.055 Uiso 1 1 calc R U
C47 C -0.0862(5) 0.2689(9) 0.3898(6) 0.043(2) Uani 1 1 d . U
H47 H -0.0920 0.3323 0.3807 0.052 Uiso 1 1 calc R U
C48 C -0.0628(4) -0.0235(8) 0.4272(6) 0.034(2) Uani 1 1 d . U
N1 N 0.8985(4) 0.4696(7) 0.5395(5) 0.0427(19) Uani 1 1 d . U
H1 H 0.9064 0.5273 0.5326 0.051 Uiso 1 1 calc R U
N2 N 0.8195(4) 0.5369(7) 0.5513(5) 0.0415(19) Uani 1 1 d . U
N3 N 0.8269(4) 0.3690(7) 0.5579(5) 0.0412(19) Uani 1 1 d . U
N4 N 0.7416(4) 0.4446(7) 0.5658(5) 0.0408(19) Uani 1 1 d . U
N5 N 0.7538(4) 0.2799(7) 0.5681(4) 0.0414(19) Uani 1 1 d . U
H5A H 0.7782 0.2366 0.5710 0.050 Uiso 1 1 calc R U
N6 N 0.7357(4) 0.6030(7) 0.5586(5) 0.0448(19) Uani 1 1 d . U
H6A H 0.7043 0.5922 0.5693 0.054 Uiso 1 1 calc R U
N7 N 0.1594(4) 0.1053(7) 0.3986(5) 0.0438(19) Uani 1 1 d . U
H7A H 0.1358 0.0613 0.4004 0.053 Uiso 1 1 calc R U
N8 N 0.1683(4) 0.2660(7) 0.3869(5) 0.0406(19) Uani 1 1 d . U
N9 N 0.0902(4) 0.3609(6) 0.3858(5) 0.0393(19) Uani 1 1 d . U
N10 N 0.0820(4) 0.1952(7) 0.3947(5) 0.0408(19) Uani 1 1 d . U
N11 N 0.1755(4) 0.4273(7) 0.3835(5) 0.0433(19) Uani 1 1 d . U
H11 H 0.2076 0.4147 0.3756 0.052 Uiso 1 1 calc R U
N12 N 0.0083(4) 0.2956(7) 0.3884(5) 0.0377(19) Uani 1 1 d . U
H12A H -0.0020 0.3532 0.3824 0.045 Uiso 1 1 calc R U
O1 O 1.0193(3) 0.0950(6) 0.5619(4) 0.0422(19) Uani 1 1 d . U
O2 O 0.9347(3) 0.1164(6) 0.5725(4) 0.0422(19) Uani 1 1 d . U
O3 O 0.8973(3) 0.8149(5) 0.5261(4) 0.0322(17) Uani 1 1 d . U
O4 O 0.8627(3) 0.9562(5) 0.5176(4) 0.0407(18) Uani 1 1 d . U
O5 O 0.5588(3) 0.4001(6) 0.5799(4) 0.0441(19) Uani 1 1 d . U
O6 O 0.5097(3) 0.2838(6) 0.5386(4) 0.0365(18) Uani 1 1 d . U
O7 O 0.5028(5) 0.5079(8) 0.6780(4) 0.072(3) Uani 1 1 d . U
O8 O 0.3866(4) 0.4513(7) 0.6433(5) 0.074(3) Uani 1 1 d . U
O9 O 0.4687(4) 0.3103(7) 0.6507(4) 0.065(3) Uani 1 1 d . U
O10 O 0.4446(4) 0.2396(7) 0.3344(4) 0.062(3) Uani 1 1 d . U
O11 O 0.4019(3) 0.1226(6) 0.4498(4) 0.042(2) Uani 1 1 d . U
O12 O 0.3536(3) 0.2381(6) 0.4067(4) 0.0430(19) Uani 1 1 d . U
O13 O 0.0476(3) 0.7843(5) 0.4174(4) 0.0380(18) Uani 1 1 d . U
O14 O 0.0179(3) 0.6419(5) 0.4290(4) 0.0376(18) Uani 1 1 d . U
O15 O -0.0883(3) -0.0814(6) 0.3939(4) 0.046(2) Uani 1 1 d . U
O16 O -0.0281(3) -0.0507(6) 0.4704(4) 0.0330(18) Uani 1 1 d . U
Pr1 Pr 0.46175(2) 0.44683(4) 0.57884(3) 0.02992(17) Uani 1 1 d . .
Pr2 Pr 0.45178(2) 0.27034(4) 0.44214(3) 0.02672(16) Uani 1 1 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 C1 O2 119.7(11) . .
O1 C1 C2 121.8(11) . .
O2 C1 C2 118.4(10) . .
O1 C1 Pr1 62.3(6) . 3_545
O2 C1 Pr1 57.7(6) . 3_545
C2 C1 Pr1 175.5(8) . 3_545
C7 C2 C3 119.6(11) . .
C7 C2 C1 120.5(11) . .
C3 C2 C1 119.7(11) . .
C4 C3 C2 120.6(12) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 120.8(11) . .
C3 C4 N1 125.1(11) . .
C5 C4 N1 114.0(11) . .
C6 C5 C4 116.9(12) . .
C6 C5 H5 121.6 . .
C4 C5 H5 121.6 . .
C5 C6 C7 123.3(12) . .
C5 C6 H6 118.4 . .
C7 C6 H6 118.4 . .
C6 C7 C2 118.7(11) . .
C6 C7 H7 120.6 . .
C2 C7 H7 120.6 . .
N3 C8 N2 126.2(10) . .
N3 C8 N1 122.7(10) . .
N2 C8 N1 111.1(10) . .
N5 C9 N4 122.0(10) . .
N5 C9 N3 112.9(11) . .
N4 C9 N3 125.1(11) . .
N4 C10 N6 116.1(10) . .
N4 C10 N2 125.5(11) . .
N6 C10 N2 118.1(11) . .
C16 C11 N5 126.6(11) . .
C16 C11 C12 118.3(11) . .
N5 C11 C12 115.1(11) . .
C13 C12 C11 120.7(11) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 119.5(11) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C15 C14 C13 118.3(11) . .
C15 C14 H14 120.8 . .
C13 C14 H14 120.8 . .
C14 C15 C16 121.6(11) . .
C14 C15 C24 120.3(11) . .
C16 C15 C24 118.1(11) . .
C11 C16 C15 121.4(11) . .
C11 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C18 C17 C22 120.0(11) . .
C18 C17 N6 117.6(11) . .
C22 C17 N6 122.4(10) . .
C17 C18 C19 121.3(12) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C18 C19 C20 120.6(11) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C21 C20 C19 118.4(11) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C22 C21 C20 120.8(10) . .
C22 C21 C23 119.0(10) . .
C20 C21 C23 120.1(10) . .
C21 C22 C17 118.8(11) . .
C21 C22 H22 120.6 . .
C17 C22 H22 120.6 . .
O4 C23 O3 119.6(10) . .
O4 C23 C21 119.5(10) . .
O3 C23 C21 120.5(10) . .
O4 C23 Pr1 63.3(6) . 3
O3 C23 Pr1 62.1(5) . 3
C21 C23 Pr1 149.3(9) . 3
O5 C24 O6 120.1(11) . .
O5 C24 C15 121.2(10) . .
O6 C24 C15 118.3(11) . .
O5 C24 Pr1 53.1(6) . .
O6 C24 Pr1 67.3(6) . .
C15 C24 Pr1 167.8(9) . .
O11 C25 O12 120.0(11) . .
O11 C25 C26 122.0(11) . .
O12 C25 C26 118.0(11) . .
O11 C25 Pr2 58.5(6) . .
O12 C25 Pr2 61.5(6) . .
C26 C25 Pr2 178.4(10) . .
C27 C26 C31 120.8(12) . .
C27 C26 C25 119.6(12) . .
C31 C26 C25 119.5(11) . .
C26 C27 C28 118.9(13) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C29 C28 C27 120.3(14) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 120.4(14) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C31 C30 N7 126.0(11) . .
C31 C30 C29 118.9(12) . .
N7 C30 C29 115.1(11) . .
C30 C31 C26 120.3(11) . .
C30 C31 H31 119.9 . .
C26 C31 H31 119.9 . .
N8 C32 N7 120.8(11) . .
N8 C32 N10 126.9(11) . .
N7 C32 N10 112.3(10) . .
N10 C33 N9 126.7(10) . .
N10 C33 N12 120.0(10) . .
N9 C33 N12 113.3(10) . .
N9 C34 N8 126.0(11) . .
N9 C34 N11 119.4(10) . .
N8 C34 N11 114.5(10) . .
C36 C35 N11 118.8(11) . .
C36 C35 C40 116.9(12) . .
N11 C35 C40 124.1(11) . .
C37 C36 C35 122.8(13) . .
C37 C36 H36 118.6 . .
C35 C36 H36 118.6 . .
C36 C37 C38 121.1(14) . .
C36 C37 H37 119.4 . .
C38 C37 H37 119.4 . .
C37 C38 C39 119.4(12) . .
C37 C38 H38 120.3 . .
C39 C38 H38 120.3 . .
C38 C39 C40 120.1(11) . .
C38 C39 C41 121.2(11) . .
C40 C39 C41 118.5(10) . .
C39 C40 C35 119.1(11) . .
C39 C40 H40 120.4 . .
C35 C40 H40 120.4 . .
O14 C41 O13 118.8(10) . .
O14 C41 C39 120.8(10) . .
O13 C41 C39 120.4(10) . .
O14 C41 Pr2 58.8(6) . 3_455
O13 C41 Pr2 60.2(6) . 3_455
C39 C41 Pr2 178.5(9) . 3_455
C43 C42 C47 119.3(11) . .
C43 C42 N12 124.3(10) . .
C47 C42 N12 116.3(10) . .
C42 C43 C44 119.5(10) . .
C42 C43 H43 120.2 . .
C44 C43 H43 120.2 . .
C45 C44 C43 121.5(11) . .
C45 C44 C48 118.9(10) . .
C43 C44 C48 119.6(10) . .
C44 C45 C46 116.8(11) . .
C44 C45 H45 121.6 . .
C46 C45 H45 121.6 . .
C47 C46 C45 123.1(11) . .
C47 C46 H46 118.5 . .
C45 C46 H46 118.5 . .
C46 C47 C42 119.5(11) . .
C46 C47 H47 120.3 . .
C42 C47 H47 120.3 . .
O15 C48 O16 120.9(11) . .
O15 C48 C44 119.9(10) . .
O16 C48 C44 119.1(10) . .
O15 C48 Pr2 57.4(6) . 3_445
O16 C48 Pr2 63.5(6) . 3_445
C44 C48 Pr2 177.0(9) . 3_445
C8 N1 C4 129.6(10) . .
C8 N1 H1 115.2 . .
C4 N1 H1 115.2 . .
C8 N2 C10 113.7(10) . .
C8 N3 C9 114.3(10) . .
C10 N4 C9 114.8(10) . .
C9 N5 C11 131.9(11) . .
C9 N5 H5A 114.0 . .
C11 N5 H5A 114.0 . .
C10 N6 C17 133.0(10) . .
C10 N6 H6A 113.5 . .
C17 N6 H6A 113.5 . .
C32 N7 C30 131.2(10) . .
C32 N7 H7A 114.4 . .
C30 N7 H7A 114.4 . .
C32 N8 C34 114.1(10) . .
C34 N9 C33 114.6(10) . .
C33 N10 C32 111.5(10) . .
C34 N11 C35 131.5(10) . .
C34 N11 H11 114.2 . .
C35 N11 H11 114.2 . .
C33 N12 C42 130.4(10) . .
C33 N12 H12A 114.8 . .
C42 N12 H12A 114.8 . .
C1 O1 Pr1 92.8(7) . 3_545
C1 O2 Pr1 96.8(7) . 3_545
C23 O3 Pr2 125.1(8) . 3
C23 O3 Pr1 92.9(6) . 3
Pr2 O3 Pr1 99.5(2) 3 3
C23 O4 Pr1 91.9(7) . 3
C24 O5 Pr1 103.3(7) . .
C24 O6 Pr2 138.1(8) . .
C24 O6 Pr1 87.9(7) . .
Pr2 O6 Pr1 97.5(2) . .
C25 O11 Pr2 96.0(7) . .
C25 O12 Pr2 91.7(7) . .
C41 O13 Pr2 94.0(7) . 3_455
C41 O14 Pr2 95.6(7) . 3_455
C48 O15 Pr2 98.1(7) . 3_445
C48 O16 Pr1 128.0(7) . 3_445
C48 O16 Pr2 90.8(7) . 3_445
Pr1 O16 Pr2 100.7(3) 3_445 3_445
O2 Pr1 O5 120.6(3) 3_455 .
O2 Pr1 O16 89.5(3) 3_455 3
O5 Pr1 O16 78.1(3) . 3
O2 Pr1 O7 78.2(3) 3_455 .
O5 Pr1 O7 78.6(3) . .
O16 Pr1 O7 143.0(3) 3 .
O2 Pr1 O9 140.4(3) 3_455 .
O5 Pr1 O9 78.8(3) . .
O16 Pr1 O9 129.8(3) 3 .
O7 Pr1 O9 72.1(3) . .
O2 Pr1 O8 78.1(3) 3_455 .
O5 Pr1 O8 142.0(3) . .
O16 Pr1 O8 138.4(3) 3 .
O7 Pr1 O8 73.3(4) . .
O9 Pr1 O8 68.6(3) . .
O2 Pr1 O1 50.4(3) 3_455 3_455
O5 Pr1 O1 70.5(3) . 3_455
O16 Pr1 O1 73.5(3) 3 3_455
O7 Pr1 O1 71.8(3) . 3_455
O9 Pr1 O1 136.2(3) . 3_455
O8 Pr1 O1 122.0(3) . 3_455
O2 Pr1 O3 120.7(2) 3_455 3_445
O5 Pr1 O3 110.2(2) . 3_445
O16 Pr1 O3 72.3(2) 3 3_445
O7 Pr1 O3 143.5(3) . 3_445
O9 Pr1 O3 75.0(3) . 3_445
O8 Pr1 O3 80.3(3) . 3_445
O1 Pr1 O3 144.7(3) 3_455 3_445
O2 Pr1 O4 72.4(2) 3_455 3_445
O5 Pr1 O4 147.3(3) . 3_445
O16 Pr1 O4 71.9(2) 3 3_445
O7 Pr1 O4 133.9(3) . 3_445
O9 Pr1 O4 111.0(3) . 3_445
O8 Pr1 O4 66.5(3) . 3_445
O1 Pr1 O4 111.8(2) 3_455 3_445
O3 Pr1 O4 48.3(2) 3_445 3_445
O2 Pr1 O6 153.7(3) 3_455 .
O5 Pr1 O6 48.3(2) . .
O16 Pr1 O6 65.8(2) 3 .
O7 Pr1 O6 115.9(3) . .
O9 Pr1 O6 65.5(3) . .
O8 Pr1 O6 126.1(3) . .
O1 Pr1 O6 110.6(3) 3_455 .
O3 Pr1 O6 61.9(2) 3_445 .
O4 Pr1 O6 105.8(2) 3_445 .
O2 Pr1 C1 25.5(3) 3_455 3_455
O5 Pr1 C1 95.4(3) . 3_455
O16 Pr1 C1 79.2(3) 3 3_455
O7 Pr1 C1 74.8(3) . 3_455
O9 Pr1 C1 147.0(4) . 3_455
O8 Pr1 C1 101.3(3) . 3_455
O1 Pr1 C1 25.0(3) 3_455 3_455
O3 Pr1 C1 136.0(3) 3_445 3_455
O4 Pr1 C1 91.5(3) 3_445 3_455
O6 Pr1 C1 132.6(3) . 3_455
O2 Pr1 C23 96.7(3) 3_455 3_445
O5 Pr1 C23 134.1(3) . 3_445
O16 Pr1 C23 76.4(3) 3 3_445
O7 Pr1 C23 139.1(4) . 3_445
O9 Pr1 C23 89.2(3) . 3_445
O8 Pr1 C23 66.0(3) . 3_445
O1 Pr1 C23 134.6(3) 3_455 3_445
O3 Pr1 C23 25.0(2) 3_445 3_445
O4 Pr1 C23 24.8(3) 3_445 3_445
O6 Pr1 C23 86.3(3) . 3_445
C1 Pr1 C23 116.2(3) 3_455 3_445
O11 Pr2 O6 104.1(3) . .
O11 Pr2 O10 87.0(3) . .
O6 Pr2 O10 148.6(3) . .
O11 Pr2 O14 74.5(3) . 3_545
O6 Pr2 O14 81.2(3) . 3_545
O10 Pr2 O14 73.6(3) . 3_545
O11 Pr2 O12 52.3(3) . .
O6 Pr2 O12 136.8(3) . .
O10 Pr2 O12 72.9(3) . .
O14 Pr2 O12 117.2(3) 3_545 .
O11 Pr2 O15 124.6(3) . 3
O6 Pr2 O15 118.5(3) . 3
O10 Pr2 O15 74.9(3) . 3
O14 Pr2 O15 141.8(3) 3_545 3
O12 Pr2 O15 72.4(3) . 3
O11 Pr2 O13 125.7(3) . 3_545
O6 Pr2 O13 74.6(3) . 3_545
O10 Pr2 O13 75.1(3) . 3_545
O14 Pr2 O13 51.4(2) 3_545 3_545
O12 Pr2 O13 148.0(3) . 3_545
O15 Pr2 O13 99.7(3) 3 3_545
O11 Pr2 O3 80.5(3) . 3_445
O6 Pr2 O3 67.7(3) . 3_445
O10 Pr2 O3 143.7(3) . 3_445
O14 Pr2 O3 133.5(3) 3_545 3_445
O12 Pr2 O3 72.5(3) . 3_445
O15 Pr2 O3 84.5(3) 3 3_445
O13 Pr2 O3 138.8(3) 3_545 3_445
O11 Pr2 O16 151.9(3) . 3
O6 Pr2 O16 68.9(2) . 3
O10 Pr2 O16 113.4(3) . 3
O14 Pr2 O16 128.3(2) 3_545 3
O12 Pr2 O16 113.4(2) . 3
O15 Pr2 O16 50.2(3) 3 3
O13 Pr2 O16 79.9(2) 3_545 3
O3 Pr2 O16 71.6(2) 3_445 3
O11 Pr2 C25 25.5(3) . .
O6 Pr2 C25 122.6(3) . .
O10 Pr2 C25 78.9(4) . .
O14 Pr2 C25 95.4(3) 3_545 .
O12 Pr2 C25 26.8(3) . .
O15 Pr2 C25 99.2(3) 3 .
O13 Pr2 C25 142.3(3) 3_545 .
O3 Pr2 C25 75.3(3) 3_445 .
O16 Pr2 C25 136.1(3) 3 .
O11 Pr2 C41 100.1(3) . 3_545
O6 Pr2 C41 75.5(3) . 3_545
O10 Pr2 C41 73.7(3) . 3_545
O14 Pr2 C41 25.6(3) 3_545 3_545
O12 Pr2 C41 137.1(3) . 3_545
O15 Pr2 C41 122.7(3) 3 3_545
O13 Pr2 C41 25.8(3) 3_545 3_545
O3 Pr2 C41 142.0(3) 3_445 3_545
O16 Pr2 C41 104.1(3) 3 3_545
C25 Pr2 C41 119.7(3) . 3_545
O11 Pr2 C48 142.8(3) . 3
O6 Pr2 C48 94.3(3) . 3
O10 Pr2 C48 93.9(3) . 3
O14 Pr2 C48 141.2(3) 3_545 3
O12 Pr2 C48 92.5(3) . 3
O15 Pr2 C48 24.5(3) 3 3
O13 Pr2 C48 90.1(3) 3_545 3
O3 Pr2 C48 77.0(3) 3_445 3
O16 Pr2 C48 25.7(3) 3 3
C25 Pr2 C48 118.6(3) . 3
C41 Pr2 C48 115.9(3) 3_545 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.238(13) .
C1 O2 1.272(13) .
C1 C2 1.492(16) .
C1 Pr1 2.931(12) 3_545
C2 C7 1.377(16) .
C2 C3 1.384(15) .
C3 C4 1.354(16) .
C3 H3 0.9300 .
C4 C5 1.406(17) .
C4 N1 1.449(14) .
C5 C6 1.363(16) .
C5 H5 0.9300 .
C6 C7 1.370(16) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 N3 1.331(14) .
C8 N2 1.348(14) .
C8 N1 1.358(15) .
C9 N5 1.341(14) .
C9 N4 1.350(14) .
C9 N3 1.360(14) .
C10 N4 1.327(14) .
C10 N6 1.327(15) .
C10 N2 1.366(14) .
C11 C16 1.370(16) .
C11 N5 1.390(15) .
C11 C12 1.405(15) .
C12 C13 1.400(16) .
C12 H12 0.9300 .
C13 C14 1.437(16) .
C13 H13 0.9300 .
C14 C15 1.350(16) .
C14 H14 0.9300 .
C15 C16 1.404(15) .
C15 C24 1.478(15) .
C16 H16 0.9300 .
C17 C18 1.362(16) .
C17 C22 1.419(16) .
C17 N6 1.430(15) .
C18 C19 1.361(16) .
C18 H18 0.9300 .
C19 C20 1.404(16) .
C19 H19 0.9300 .
C20 C21 1.403(15) .
C20 H20 0.9300 .
C21 C22 1.381(16) .
C21 C23 1.475(15) .
C22 H22 0.9300 .
C23 O4 1.255(13) .
C23 O3 1.265(12) .
C23 Pr1 2.994(11) 3
C24 O5 1.250(14) .
C24 O6 1.277(13) .
C24 Pr1 3.041(12) .
C25 O11 1.237(14) .
C25 O12 1.289(14) .
C25 C26 1.513(16) .
C25 Pr2 2.859(12) .
C26 C27 1.353(17) .
C26 C31 1.379(16) .
C27 C28 1.394(18) .
C27 H27 0.9300 .
C28 C29 1.356(18) .
C28 H28 0.9300 .
C29 C30 1.387(17) .
C29 H29 0.9300 .
C30 C31 1.370(16) .
C30 N7 1.383(14) .
C31 H31 0.9300 .
C32 N8 1.280(15) .
C32 N7 1.372(14) .
C32 N10 1.397(14) .
C33 N10 1.315(14) .
C33 N9 1.334(14) .
C33 N12 1.354(14) .
C34 N9 1.310(14) .
C34 N8 1.341(14) .
C34 N11 1.386(14) .
C35 C36 1.368(17) .
C35 N11 1.393(15) .
C35 C40 1.431(16) .
C36 C37 1.325(17) .
C36 H36 0.9300 .
C37 C38 1.365(17) .
C37 H37 0.9300 .
C38 C39 1.373(16) .
C38 H38 0.9300 .
C39 C40 1.385(16) .
C39 C41 1.489(15) .
C40 H40 0.9300 .
C41 O14 1.260(13) .
C41 O13 1.268(13) .
C41 Pr2 2.905(11) 3_455
C42 C43 1.375(15) .
C42 C47 1.399(15) .
C42 N12 1.408(14) .
C43 C44 1.416(15) .
C43 H43 0.9300 .
C44 C45 1.353(15) .
C44 C48 1.496(15) .
C45 C46 1.415(16) .
C45 H45 0.9300 .
C46 C47 1.344(16) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 O15 1.237(13) .
C48 O16 1.283(13) .
C48 Pr2 2.957(11) 3_445
N1 H1 0.8600 .
N5 H5A 0.8600 .
N6 H6A 0.8600 .
N7 H7A 0.8600 .
N11 H11 0.8600 .
N12 H12A 0.8600 .
O1 Pr1 2.598(8) 3_545
O2 Pr1 2.494(8) 3_545
O3 Pr2 2.564(8) 3
O3 Pr1 2.649(7) 3
O4 Pr1 2.676(8) 3
O5 Pr1 2.499(8) .
O6 Pr2 2.479(7) .
O6 Pr1 2.807(8) .
O7 Pr1 2.513(11) .
O8 Pr1 2.524(11) .
O9 Pr1 2.528(9) .
O10 Pr2 2.480(10) .
O11 Pr2 2.450(9) .
O12 Pr2 2.515(8) .
O13 Pr2 2.527(8) 3_455
O14 Pr2 2.496(7) 3_455
O15 Pr2 2.517(8) 3_445
O16 Pr1 2.520(8) 3_445
O16 Pr2 2.648(8) 3_445
Pr1 O2 2.494(8) 3_455
Pr1 O16 2.520(8) 3
Pr1 O1 2.598(9) 3_455
Pr1 O3 2.649(7) 3_445
Pr1 O4 2.676(8) 3_445
Pr1 C1 2.931(12) 3_455
Pr1 C23 2.994(11) 3_445
Pr2 O14 2.496(7) 3_545
Pr2 O15 2.517(8) 3
Pr2 O13 2.527(8) 3_545
Pr2 O3 2.564(8) 3_445
Pr2 O16 2.648(8) 3
Pr2 C41 2.905(11) 3_545
Pr2 C48 2.957(12) 3
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
O1 C1 C2 C7 6(2) . .
O2 C1 C2 C7 -177.9(12) . .
O1 C1 C2 C3 -179.3(12) . .
O2 C1 C2 C3 -3.1(19) . .
C7 C2 C3 C4 -4(2) . .
C1 C2 C3 C4 -178.7(12) . .
C2 C3 C4 C5 5(2) . .
C2 C3 C4 N1 -177.7(12) . .
C3 C4 C5 C6 -3(2) . .
N1 C4 C5 C6 179.5(12) . .
C4 C5 C6 C7 0(2) . .
C5 C6 C7 C2 2(2) . .
C3 C2 C7 C6 0(2) . .
C1 C2 C7 C6 175.2(12) . .
C16 C11 C12 C13 0(2) . .
N5 C11 C12 C13 -179.3(12) . .
C11 C12 C13 C14 3(2) . .
C12 C13 C14 C15 -2(2) . .
C13 C14 C15 C16 -2(2) . .
C13 C14 C15 C24 179.5(12) . .
N5 C11 C16 C15 175.8(12) . .
C12 C11 C16 C15 -3(2) . .
C14 C15 C16 C11 4(2) . .
C24 C15 C16 C11 -177.1(12) . .
C22 C17 C18 C19 0(2) . .
N6 C17 C18 C19 -178.9(13) . .
C17 C18 C19 C20 2(2) . .
C18 C19 C20 C21 -1(2) . .
C19 C20 C21 C22 -1(2) . .
C19 C20 C21 C23 -178.5(12) . .
C20 C21 C22 C17 3(2) . .
C23 C21 C22 C17 -179.7(12) . .
C18 C17 C22 C21 -2(2) . .
N6 C17 C22 C21 176.6(12) . .
C22 C21 C23 O4 -167.4(12) . .
C20 C21 C23 O4 10.1(19) . .
C22 C21 C23 O3 5.0(19) . .
C20 C21 C23 O3 -177.4(12) . .
C22 C21 C23 Pr1 -80.8(19) . 3
C20 C21 C23 Pr1 96.7(17) . 3
C14 C15 C24 O5 152.1(13) . .
C16 C15 C24 O5 -26.9(19) . .
C14 C15 C24 O6 -21.3(19) . .
C16 C15 C24 O6 159.8(12) . .
C14 C15 C24 Pr1 94(4) . .
C16 C15 C24 Pr1 -85(4) . .
O11 C25 C26 C27 -19(2) . .
O12 C25 C26 C27 160.3(12) . .
O11 C25 C26 C31 157.9(13) . .
O12 C25 C26 C31 -23.0(19) . .
C31 C26 C27 C28 1(2) . .
C25 C26 C27 C28 177.6(12) . .
C26 C27 C28 C29 -6(2) . .
C27 C28 C29 C30 7(2) . .
C28 C29 C30 C31 -2(2) . .
C28 C29 C30 N7 -179.7(13) . .
N7 C30 C31 C26 173.9(13) . .
C29 C30 C31 C26 -3(2) . .
C27 C26 C31 C30 4(2) . .
C25 C26 C31 C30 -172.8(12) . .
N11 C35 C36 C37 -176.3(13) . .
C40 C35 C36 C37 -1(2) . .
C35 C36 C37 C38 -5(2) . .
C36 C37 C38 C39 5(2) . .
C37 C38 C39 C40 0(2) . .
C37 C38 C39 C41 175.1(13) . .
C38 C39 C40 C35 -5(2) . .
C41 C39 C40 C35 179.5(12) . .
C36 C35 C40 C39 6(2) . .
N11 C35 C40 C39 -178.9(12) . .
C38 C39 C41 O14 -165.4(13) . .
C40 C39 C41 O14 9.6(19) . .
C38 C39 C41 O13 18(2) . .
C40 C39 C41 O13 -167.4(12) . .
C47 C42 C43 C44 6(2) . .
N12 C42 C43 C44 -179.3(12) . .
C42 C43 C44 C45 -6(2) . .
C42 C43 C44 C48 173.4(12) . .
C43 C44 C45 C46 3(2) . .
C48 C44 C45 C46 -176.7(12) . .
C44 C45 C46 C47 0(2) . .
C45 C46 C47 C42 0(2) . .
C43 C42 C47 C46 -3(2) . .
N12 C42 C47 C46 -178.0(13) . .
C45 C44 C48 O15 53.4(18) . .
C43 C44 C48 O15 -126.1(13) . .
C45 C44 C48 O16 -128.4(13) . .
C43 C44 C48 O16 52.1(17) . .
N3 C8 N1 C4 -3(2) . .
N2 C8 N1 C4 174.8(12) . .
C3 C4 N1 C8 -2(2) . .
C5 C4 N1 C8 175.5(13) . .
N3 C8 N2 C10 -6(2) . .
N1 C8 N2 C10 175.5(12) . .
N4 C10 N2 C8 6(2) . .
N6 C10 N2 C8 -179.4(12) . .
N2 C8 N3 C9 5(2) . .
N1 C8 N3 C9 -176.8(13) . .
N5 C9 N3 C8 175.1(11) . .
N4 C9 N3 C8 -4(2) . .
N6 C10 N4 C9 -179.6(12) . .
N2 C10 N4 C9 -5(2) . .
N5 C9 N4 C10 -175.0(12) . .
N3 C9 N4 C10 4(2) . .
N4 C9 N5 C11 7(2) . .
N3 C9 N5 C11 -171.7(12) . .
C16 C11 N5 C9 -3(2) . .
C12 C11 N5 C9 175.4(13) . .
N4 C10 N6 C17 -173.3(13) . .
N2 C10 N6 C17 12(2) . .
C18 C17 N6 C10 163.8(14) . .
C22 C17 N6 C10 -15(2) . .
N8 C32 N7 C30 4(2) . .
N10 C32 N7 C30 -176.8(13) . .
C31 C30 N7 C32 6(2) . .
C29 C30 N7 C32 -176.6(13) . .
N7 C32 N8 C34 -177.5(12) . .
N10 C32 N8 C34 3(2) . .
N9 C34 N8 C32 -2(2) . .
N11 C34 N8 C32 173.9(11) . .
N8 C34 N9 C33 0(2) . .
N11 C34 N9 C33 -176.4(12) . .
N10 C33 N9 C34 3(2) . .
N12 C33 N9 C34 -177.1(12) . .
N9 C33 N10 C32 -2.1(19) . .
N12 C33 N10 C32 177.8(12) . .
N8 C32 N10 C33 -1.0(19) . .
N7 C32 N10 C33 179.4(11) . .
N9 C34 N11 C35 11(2) . .
N8 C34 N11 C35 -164.9(12) . .
C36 C35 N11 C34 170.9(13) . .
C40 C35 N11 C34 -4(2) . .
N10 C33 N12 C42 5(2) . .
N9 C33 N12 C42 -175.3(12) . .
C43 C42 N12 C33 7(2) . .
C47 C42 N12 C33 -178.2(13) . .
O2 C1 O1 Pr1 6.1(13) . 3_545
C2 C1 O1 Pr1 -177.8(11) . 3_545
O1 C1 O2 Pr1 -6.4(13) . 3_545
C2 C1 O2 Pr1 177.4(10) . 3_545
O4 C23 O3 Pr2 -76.2(13) . 3
C21 C23 O3 Pr2 111.4(11) . 3
Pr1 C23 O3 Pr2 -103.8(6) 3 3
O4 C23 O3 Pr1 27.6(12) . 3
C21 C23 O3 Pr1 -144.8(11) . 3
O3 C23 O4 Pr1 -27.3(12) . 3
C21 C23 O4 Pr1 145.2(11) . 3
O6 C24 O5 Pr1 6.2(14) . .
C15 C24 O5 Pr1 -167.0(10) . .
O5 C24 O6 Pr2 93.5(15) . .
C15 C24 O6 Pr2 -93.0(14) . .
Pr1 C24 O6 Pr2 98.9(9) . .
O5 C24 O6 Pr1 -5.4(12) . .
C15 C24 O6 Pr1 168.1(11) . .
O12 C25 O11 Pr2 -1.0(13) . .
C26 C25 O11 Pr2 178.2(11) . .
O11 C25 O12 Pr2 0.9(13) . .
C26 C25 O12 Pr2 -178.3(11) . .
O14 C41 O13 Pr2 4.5(12) . 3_455
C39 C41 O13 Pr2 -178.4(11) . 3_455
O13 C41 O14 Pr2 -4.6(13) . 3_455
C39 C41 O14 Pr2 178.4(11) . 3_455
O16 C48 O15 Pr2 0.3(13) . 3_445
C44 C48 O15 Pr2 178.4(10) . 3_445
O15 C48 O16 Pr1 -104.5(13) . 3_445
C44 C48 O16 Pr1 77.3(13) . 3_445
Pr2 C48 O16 Pr1 -104.3(7) 3_445 3_445
O15 C48 O16 Pr2 -0.2(12) . 3_445
C44 C48 O16 Pr2 -178.4(10) . 3_445
