#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:56:39 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/60/7236084.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_7236084
loop_
_publ_author_name
'Seth, Soana'
'Savitha, Govardhan'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Diverse isostructural MOFs by postsynthetic metal node metathesis:
 anionic-to-cationic framework conversion, luminescence and separation of
 dyes
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              22915
_journal_paper_doi               10.1039/C5TA04551G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C94 H74 Cd1.43 N2 O26 Pr1.57, C3 H7 N 0'
_chemical_formula_sum            'C97 H81 Cd1.43 N3 O27 Pr1.57'
_chemical_formula_weight         2102.71
_chemical_name_systematic
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl
_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
_audit_creation_method           SHELXL-2014/5
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                101.979(6)
_cell_angle_beta                 94.414(6)
_cell_angle_gamma                108.931(5)
_cell_formula_units_Z            2
_cell_length_a                   15.890(5)
_cell_length_b                   18.596(6)
_cell_length_c                   28.500(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7697(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    SHELX-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.1723
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42687
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         1.194
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    0.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2346
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.798
_refine_diff_density_min         -2.960
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         32008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1784P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2673
_refine_ls_wR_factor_ref         0.3111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14345
_reflns_number_total             32008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ta04551g2.cif
_cod_data_source_block           Pr@MOF
_cod_database_code               7236084
_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.
;
_shelxl_version_number           2014/5
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pr1 Pr 0.19465(3) 0.22890(3) 0.23124(2) 0.0375(2) Uani 0.886(18) 1 d . . P
Pr2 Pr -0.61317(4) 0.14532(4) 0.23916(3) 0.0475(3) Uani 0.332(16) 1 d . . P
Pr3 Pr 0.04015(4) 0.35104(4) 0.26962(3) 0.0540(3) Uani 0.355(17) 1 d . . P
Cd1 Cd 0.19465(3) 0.22890(3) 0.23124(2) 0.0375(2) Uani 0.114(18) 1 d . . P
Cd2 Cd -0.61317(4) 0.14532(4) 0.23916(3) 0.0475(3) Uani 0.668(16) 1 d . . P
Cd3 Cd 0.04015(4) 0.35104(4) 0.26962(3) 0.0540(3) Uani 0.645(17) 1 d . . P
C1S C 0.0684(10) 0.0455(9) 0.1531(5) 0.080(4) Uani 1 1 d . . .
H1S H 0.0312 0.0700 0.1419 0.096 Uiso 1 1 calc R U .
C2 C -0.1014(6) 0.0963(5) 0.2138(4) 0.048(3) Uani 1 1 d . . .
C2S C -0.0337(8) -0.0721(12) 0.0920(7) 0.177(11) Uani 1 1 d . . .
H2SA H -0.0700 -0.1211 0.0976 0.266 Uiso 1 1 calc R U .
H2SB H -0.0142 -0.0815 0.0610 0.266 Uiso 1 1 calc R U .
H2SC H -0.0685 -0.0384 0.0924 0.266 Uiso 1 1 calc R U .
C3 C -0.1839(7) 0.0844(6) 0.1877(4) 0.055(3) Uani 1 1 d . . .
H3 H -0.2017 0.1271 0.1868 0.066 Uiso 1 1 calc R U .
C3S C 0.1034(11) -0.0738(8) 0.1470(5) 0.102(5) Uani 1 1 d . . .
H3SA H 0.0659 -0.1211 0.1541 0.152 Uiso 1 1 calc R U .
H3SB H 0.1451 -0.0412 0.1756 0.152 Uiso 1 1 calc R U .
H3SC H 0.1361 -0.0867 0.1215 0.152 Uiso 1 1 calc R U .
C4 C -0.2409(7) 0.0089(5) 0.1626(3) 0.047(3) Uani 1 1 d . . .
H4 H -0.2943 0.0023 0.1435 0.056 Uiso 1 1 calc R U .
C4S C 0.6164(15) 0.2747(13) 0.1816(9) 0.195(13) Uani 1 1 d . . .
H4S1 H 0.5521 0.2601 0.1746 0.293 Uiso 1 1 calc R U .
H4S2 H 0.6448 0.3241 0.1740 0.293 Uiso 1 1 calc R U .
H4S3 H 0.6338 0.2793 0.2154 0.293 Uiso 1 1 calc R U .
C5 C -0.2184(6) -0.0560(6) 0.1660(4) 0.046(2) Uani 1 1 d . . .
C5S C 0.5995(10) 0.1447(11) 0.1406(6) 0.093(5) Uani 1 1 d . . .
H5S H 0.5454 0.1254 0.1520 0.111 Uiso 1 1 calc R U .
C6 C -0.1418(6) -0.0435(6) 0.1969(4) 0.049(3) Uani 1 1 d . . .
H6 H -0.1292 -0.0866 0.2027 0.059 Uiso 1 1 calc R U .
C6S C 0.7353(11) 0.2507(10) 0.1370(8) 0.144(8) Uani 1 1 d . . .
H6SA H 0.7767 0.2311 0.1519 0.216 Uiso 1 1 calc R U .
H6SB H 0.7588 0.3070 0.1458 0.216 Uiso 1 1 calc R U .
H6SC H 0.7273 0.2322 0.1024 0.216 Uiso 1 1 calc R U .
C7 C -0.0820(6) 0.0313(6) 0.2199(4) 0.047(3) Uani 1 1 d . . .
H7 H -0.0291 0.0376 0.2393 0.057 Uiso 1 1 calc R U .
C7S C -0.0572(12) 0.2637(13) 0.0799(8) 0.165(9) Uani 1 1 d . . .
H7SA H -0.0554 0.2717 0.0477 0.247 Uiso 1 1 calc R U .
H7SB H -0.0420 0.3134 0.1029 0.247 Uiso 1 1 calc R U .
H7SC H -0.1166 0.2306 0.0820 0.247 Uiso 1 1 calc R U .
C8 C -0.2709(5) -0.1342(5) 0.1331(3) 0.034(2) Uani 1 1 d . . .
C8S C 0.0557(11) 0.2432(9) 0.1369(6) 0.101(5) Uani 1 1 d . . .
H8S H 0.0419 0.2785 0.1605 0.122 Uiso 1 1 calc R U .
C9 C -0.2891(5) -0.1408(5) 0.0838(3) 0.036(2) Uani 1 1 d . . .
H9 H -0.2736 -0.0948 0.0733 0.043 Uiso 1 1 calc R U .
C9S C 0.0402(17) 0.1523(17) 0.0521(7) 0.223(16) Uani 1 1 d . . .
H9SA H 0.0233 0.1050 0.0632 0.335 Uiso 1 1 calc R U .
H9SB H 0.1040 0.1709 0.0519 0.335 Uiso 1 1 calc R U .
H9SC H 0.0091 0.1418 0.0198 0.335 Uiso 1 1 calc R U .
C10 C -0.3277(5) -0.2094(5) 0.0499(3) 0.042(2) Uani 1 1 d . . .
C11 C -0.3518(6) -0.2823(5) 0.0647(4) 0.044(2) Uani 1 1 d . . .
C12 C -0.3348(5) -0.2792(5) 0.1143(3) 0.035(2) Uani 1 1 d . . .
C13 C -0.2942(6) -0.2063(6) 0.1470(4) 0.045(2) Uani 1 1 d . . .
C14 C -0.3392(6) -0.2090(5) -0.0032(4) 0.043(2) Uani 1 1 d . . .
C15 C -0.3808(7) -0.1614(6) -0.0174(4) 0.048(3) Uani 1 1 d . . .
H15 H -0.4095 -0.1361 0.0040 0.058 Uiso 1 1 calc R U .
C16 C -0.3794(6) -0.1518(6) -0.0644(4) 0.047(2) Uani 1 1 d . . .
H16 H -0.4075 -0.1194 -0.0742 0.056 Uiso 1 1 calc R U .
C17 C -0.3388(6) -0.1878(5) -0.0959(3) 0.0334(19) Uiso 1 1 d . . .
C18 C -0.2960(7) -0.2350(6) -0.0821(4) 0.047(2) Uani 1 1 d . . .
H18 H -0.2674 -0.2593 -0.1041 0.056 Uiso 1 1 calc R U .
C19 C -0.2947(6) -0.2478(6) -0.0338(4) 0.046(2) Uani 1 1 d . . .
H19 H -0.2661 -0.2796 -0.0238 0.055 Uiso 1 1 calc R U .
C20 C -0.3330(7) -0.1800(6) -0.1470(4) 0.049(3) Uani 1 1 d . . .
C21 C -0.3507(9) -0.4102(6) 0.0239(4) 0.068(3) Uani 1 1 d . . .
H21A H -0.3429 -0.4236 -0.0095 0.101 Uiso 1 1 calc R U .
H21B H -0.3881 -0.4562 0.0324 0.101 Uiso 1 1 calc R U .
H21C H -0.2930 -0.3898 0.0443 0.101 Uiso 1 1 calc R U .
C22 C -0.3407(8) -0.1878(7) 0.2230(4) 0.066(3) Uani 1 1 d . . .
H22A H -0.3256 -0.1879 0.2563 0.099 Uiso 1 1 calc R U .
H22B H -0.3988 -0.2269 0.2097 0.099 Uiso 1 1 calc R U .
H22C H -0.3421 -0.1371 0.2213 0.099 Uiso 1 1 calc R U .
C23 C -0.5776(6) -0.3823(7) 0.0931(4) 0.059(3) Uani 1 1 d . . .
H23A H -0.6195 -0.3552 0.0918 0.089 Uiso 1 1 calc R U .
H23B H -0.6088 -0.4347 0.0957 0.089 Uiso 1 1 calc R U .
H23C H -0.5507 -0.3844 0.0641 0.089 Uiso 1 1 calc R U .
C25 C -0.3628(6) -0.3516(5) 0.1336(3) 0.038(2) Uani 1 1 d . . .
C26 C -0.4494(6) -0.3811(5) 0.1436(3) 0.034(2) Uani 1 1 d . . .
C27 C -0.4759(6) -0.4447(5) 0.1641(3) 0.044(2) Uani 1 1 d . . .
C28 C -0.4105(6) -0.4809(7) 0.1735(4) 0.052(3) Uani 1 1 d . . .
H28 H -0.4275 -0.5255 0.1855 0.062 Uiso 1 1 calc R U .
C29 C -0.3232(5) -0.4503(5) 0.1648(3) 0.039(2) Uani 1 1 d . . .
C30 C -0.2993(6) -0.3859(6) 0.1452(4) 0.046(2) Uani 1 1 d . . .
C31 C -0.5672(6) -0.4767(6) 0.1779(4) 0.042(2) Uani 1 1 d . . .
C32 C -0.6148(6) -0.5570(5) 0.1645(3) 0.037(2) Uani 1 1 d . . .
H32 H -0.5937 -0.5897 0.1431 0.044 Uiso 1 1 calc R U .
C33 C -0.6930(6) -0.5892(6) 0.1826(3) 0.045(2) Uani 1 1 d . . .
H33 H -0.7235 -0.6431 0.1735 0.054 Uiso 1 1 calc R U .
C34 C -0.6007(5) -0.4281(6) 0.2084(4) 0.044(3) Uani 1 1 d . . .
H34 H -0.5715 -0.3741 0.2150 0.053 Uiso 1 1 calc R U .
C35 C -0.6752(5) -0.4570(4) 0.2291(3) 0.035(2) Uani 1 1 d . . .
H35 H -0.6934 -0.4240 0.2520 0.042 Uiso 1 1 calc R U .
C36 C -0.7259(6) -0.5417(6) 0.2141(4) 0.046(3) Uani 1 1 d . . .
C37 C -0.7999(5) -0.5720(6) 0.2386(4) 0.045(3) Uani 1 1 d . . .
C38 C -0.2591(7) -0.4888(6) 0.1808(4) 0.053(3) Uani 1 1 d . . .
C39 C -0.2579(6) -0.5062(6) 0.2241(4) 0.044(3) Uani 1 1 d . . .
H39 H -0.2998 -0.4971 0.2434 0.052 Uiso 1 1 calc R U .
C40 C -0.1996(7) -0.5358(6) 0.2406(4) 0.052(3) Uani 1 1 d . . .
H40 H -0.2013 -0.5459 0.2712 0.063 Uiso 1 1 calc R U .
C41 C -0.1344(6) -0.5525(5) 0.2129(4) 0.044(2) Uani 1 1 d . . .
C42 C -0.1389(7) -0.5373(6) 0.1678(4) 0.052(3) Uani 1 1 d . . .
H42 H -0.0994 -0.5491 0.1476 0.063 Uiso 1 1 calc R U .
C43 C -0.1978(5) -0.5061(5) 0.1514(4) 0.042(2) Uani 1 1 d . . .
H43 H -0.1978 -0.4962 0.1207 0.050 Uiso 1 1 calc R U .
C44 C -0.0655(8) -0.5890(5) 0.2297(6) 0.065(4) Uani 1 1 d . . .
C45 C 0.2279(6) 0.0668(6) 0.2684(4) 0.047(3) Uani 1 1 d . . .
C47 C 0.1126(7) 0.0861(7) 0.3206(4) 0.061(3) Uani 1 1 d . . .
H47 H 0.1410 0.1403 0.3288 0.073 Uiso 1 1 calc R U .
C48 C 0.0394(6) 0.0548(5) 0.3392(4) 0.046(3) Uani 1 1 d . . .
H48 H 0.0185 0.0876 0.3606 0.056 Uiso 1 1 calc R U .
C49 C -0.0078(6) -0.0275(6) 0.3274(4) 0.045(3) Uani 1 1 d . . .
C50 C 0.0278(7) -0.0736(6) 0.2983(4) 0.048(3) Uani 1 1 d . . .
H50 H 0.0000 -0.1278 0.2917 0.057 Uiso 1 1 calc R U .
C51 C 0.1017(7) -0.0441(6) 0.2788(4) 0.056(3) Uani 1 1 d . . .
H51 H 0.1235 -0.0777 0.2585 0.068 Uiso 1 1 calc R U .
C52 C -0.0963(6) -0.0577(6) 0.3439(3) 0.045(2) Uani 1 1 d . . .
C53 C -0.1587(7) -0.0217(6) 0.3361(4) 0.049(3) Uani 1 1 d . . .
H53 H -0.1408 0.0213 0.3227 0.059 Uiso 1 1 calc R U .
C54 C -0.2485(6) -0.0460(5) 0.3474(4) 0.044(2) Uani 1 1 d . . .
C55 C -0.2731(6) -0.1135(6) 0.3669(3) 0.043(2) Uani 1 1 d . . .
C56 C -0.2098(7) -0.1494(6) 0.3749(4) 0.052(3) Uani 1 1 d . . .
C57 C -0.1278(6) -0.1237(5) 0.3640(3) 0.042(2) Uani 1 1 d . . .
C58 C 0.0134(8) -0.1202(7) 0.4072(4) 0.074(4) Uani 1 1 d . . .
H58A H 0.0640 -0.1317 0.3958 0.111 Uiso 1 1 calc R U .
H58B H 0.0044 -0.1352 0.4372 0.111 Uiso 1 1 calc R U .
H58C H 0.0247 -0.0650 0.4123 0.111 Uiso 1 1 calc R U .
C60 C -0.3070(7) -0.0073(6) 0.3326(4) 0.052(3) Uani 1 1 d . . .
C61 C -0.3105(6) 0.0095(5) 0.2862(4) 0.047(2) Uani 1 1 d . . .
H61 H -0.2729 -0.0044 0.2655 0.056 Uiso 1 1 calc R U .
C62 C -0.3664(6) 0.0449(6) 0.2708(4) 0.044(2) Uani 1 1 d . . .
H62 H -0.3637 0.0562 0.2406 0.052 Uiso 1 1 calc R U .
C63 C -0.4285(6) 0.0650(6) 0.2991(4) 0.059(3) Uani 1 1 d . . .
C64 C -0.4247(7) 0.0496(6) 0.3484(4) 0.052(3) Uani 1 1 d . . .
H64 H -0.4608 0.0647 0.3698 0.063 Uiso 1 1 calc R U .
C65 C -0.3677(7) 0.0130(6) 0.3620(4) 0.059(3) Uani 1 1 d . . .
H65 H -0.3691 0.0010 0.3921 0.071 Uiso 1 1 calc R U .
C66 C -0.2583(11) -0.3105(7) 0.2807(5) 0.089(5) Uani 1 1 d . . .
H66A H -0.2856 -0.3199 0.2478 0.134 Uiso 1 1 calc R U .
H66B H -0.2450 -0.3557 0.2851 0.134 Uiso 1 1 calc R U .
H66C H -0.2036 -0.2658 0.2878 0.134 Uiso 1 1 calc R U .
C67 C -0.1957(11) -0.1001(9) 0.4950(7) 0.120(6) Uani 1 1 d . . .
H67A H -0.1623 -0.0481 0.4927 0.181 Uiso 1 1 calc R U .
H67B H -0.1943 -0.1013 0.5286 0.181 Uiso 1 1 calc R U .
H67C H -0.2569 -0.1151 0.4799 0.181 Uiso 1 1 calc R U .
C68 C -0.2425(6) -0.2247(5) 0.3944(3) 0.037(2) Uani 1 1 d . . .
C69 C -0.2948(6) -0.2941(5) 0.3627(3) 0.040(2) Uani 1 1 d . . .
C70 C -0.3178(6) -0.3652(6) 0.3756(4) 0.051(3) Uani 1 1 d . . .
C71 C -0.2903(6) -0.3634(6) 0.4241(3) 0.047(3) Uani 1 1 d . . .
H71 H -0.3060 -0.4094 0.4347 0.056 Uiso 1 1 calc R U .
C72 C -0.2393(6) -0.2919(6) 0.4561(3) 0.045(3) Uani 1 1 d . . .
C73 C -0.2096(6) -0.2216(5) 0.4395(4) 0.043(2) Uani 1 1 d . . .
C74 C -0.2096(7) -0.2946(6) 0.5067(4) 0.052(3) Uani 1 1 d G . .
C75 C -0.2501(9) -0.2654(9) 0.5438(3) 0.102(6) Uani 1 1 d G . .
H75 H -0.2906 -0.2407 0.5375 0.123 Uiso 1 1 calc R U .
C76 C -0.2303(9) -0.2730(11) 0.5904(5) 0.111(6) Uani 1 1 d G . .
H76 H -0.2605 -0.2554 0.6144 0.133 Uiso 1 1 calc R U .
C77 C -0.1708(7) -0.3042(7) 0.6020(4) 0.053(3) Uani 1 1 d . . .
C78 C -0.1276(12) -0.3254(13) 0.5676(6) 0.132(8) Uani 1 1 d . . .
H78 H -0.0782 -0.3390 0.5763 0.158 Uiso 1 1 calc R U .
C79 C -0.1512(10) -0.3292(14) 0.5170(5) 0.148(9) Uani 1 1 d . . .
H79 H -0.1270 -0.3544 0.4928 0.177 Uiso 1 1 calc R U .
C80 C -0.1454(8) -0.3087(7) 0.6554(5) 0.060(3) Uani 1 1 d . . .
C81 C -0.3791(6) -0.4418(6) 0.3438(4) 0.049(3) Uani 1 1 d . . .
C82 C -0.4577(6) -0.4494(6) 0.3168(3) 0.052(3) Uani 1 1 d . . .
H82 H -0.4689 -0.4045 0.3135 0.062 Uiso 1 1 calc R U .
C83 C -0.5222(7) -0.5231(6) 0.2937(4) 0.058(3) Uani 1 1 d . . .
H83 H -0.5776 -0.5268 0.2781 0.070 Uiso 1 1 calc R U .
C84 C -0.5031(6) -0.5901(5) 0.2943(3) 0.049(3) Uani 1 1 d . . .
C85 C -0.4173(7) -0.5826(6) 0.3173(4) 0.052(3) Uani 1 1 d . . .
H85 H -0.4013 -0.6269 0.3149 0.063 Uiso 1 1 calc R U .
C86 C -0.3587(6) -0.5123(6) 0.3425(4) 0.055(3) Uani 1 1 d . . .
H86 H -0.3045 -0.5091 0.3593 0.066 Uiso 1 1 calc R U .
C87 C -0.5726(6) -0.6752(5) 0.2703(4) 0.042(2) Uani 1 1 d . . .
C88 C -0.4899(7) 0.0980(6) 0.2818(4) 0.049(3) Uani 1 1 d . . .
N1 N 0.0488(7) -0.0329(6) 0.1319(4) 0.085(4) Uani 1 1 d . . .
N2 N 0.0112(10) 0.2241(13) 0.0912(8) 0.222(13) Uani 1 1 d . . .
N3 N 0.6415(8) 0.2208(9) 0.1552(6) 0.100(4) Uani 1 1 d . . .
O3 O -0.0624(5) -0.5897(5) 0.2748(3) 0.063(2) Uani 1 1 d . . .
O4 O -0.0256(4) -0.6139(4) 0.2005(3) 0.052(2) Uani 1 1 d . . .
O5 O -0.8347(4) -0.5326(4) 0.2663(3) 0.0514(18) Uani 1 1 d . . .
O6 O -0.8383(4) -0.6516(4) 0.2281(2) 0.0436(16) Uani 1 1 d . . .
O7 O 0.2566(5) 0.1493(4) 0.2718(2) 0.061(2) Uani 1 1 d . . .
O8 O 0.2706(5) 0.0325(4) 0.2463(3) 0.0544(19) Uani 1 1 d . . .
O9 O -0.2963(4) -0.2105(4) -0.1753(3) 0.0495(18) Uani 1 1 d . . .
O10 O -0.3768(5) -0.1310(4) -0.1596(2) 0.0496(18) Uani 1 1 d . . .
O11 O -0.6541(4) -0.6782(4) 0.2647(2) 0.0464(17) Uani 1 1 d . . .
O12 O -0.5498(5) -0.7280(3) 0.2626(2) 0.0511(19) Uani 1 1 d . . .
O13 O -0.4996(5) 0.0984(4) 0.2388(3) 0.0572(19) Uani 1 1 d . . .
O14 O -0.5417(5) 0.1234(4) 0.3082(3) 0.061(2) Uani 1 1 d . . .
O15 O -0.0857(5) -0.3383(5) 0.6588(3) 0.071(2) Uani 1 1 d . . .
O16 O -0.1887(5) -0.2864(5) 0.6842(3) 0.069(3) Uani 1 1 d . . .
O17 O 0.1305(4) 0.0845(4) 0.1850(2) 0.0501(18) Uani 1 1 d . . .
O18 O 0.1110(6) 0.2181(5) 0.1489(3) 0.075(3) Uani 1 1 d . . .
O19 O 0.6227(7) 0.0940(8) 0.1130(5) 0.128(4) Uani 1 1 d . . .
O20 O -0.5093(4) -0.3418(4) 0.1343(2) 0.0454(17) Uani 1 1 d . . .
O21 O -0.2143(4) -0.3547(4) 0.1334(2) 0.0463(17) Uani 1 1 d . . .
O22 O -0.3934(4) -0.3510(3) 0.0308(2) 0.0444(16) Uani 1 1 d . . .
O23 O -0.2737(4) -0.2051(4) 0.1955(2) 0.0455(17) Uani 1 1 d . . .
O24 O -0.3193(5) -0.2954(4) 0.3130(2) 0.062(2) Uani 1 1 d . . .
O25 O -0.1570(5) -0.1524(5) 0.4717(3) 0.066(2) Uani 1 1 d . . .
O26 O -0.3575(5) -0.1402(4) 0.3789(3) 0.0573(19) Uani 1 1 d . . .
O27 O -0.0679(4) -0.1642(4) 0.3708(3) 0.0529(19) Uani 1 1 d . . .
O1 O -0.0706(4) 0.2357(4) 0.2391(3) 0.056(2) Uani 1 1 d . . .
C1 C -0.0427(6) 0.1789(6) 0.2350(3) 0.045(2) Uani 1 1 d . . .
O2 O 0.0452(4) 0.1920(4) 0.2462(2) 0.0489(18) Uani 1 1 d . . .
C59 C -0.4331(11) -0.1798(10) 0.3402(6) 0.113(6) Uani 1 1 d . . .
H59A H -0.4883 -0.1866 0.3534 0.170 Uiso 1 1 calc R U .
H59B H -0.4312 -0.2301 0.3247 0.170 Uiso 1 1 calc R U .
H59C H -0.4302 -0.1489 0.3169 0.170 Uiso 1 1 calc R U .
C24 C -0.1462(6) -0.3083(6) 0.1762(4) 0.056(3) Uani 1 1 d . . .
H24A H -0.0887 -0.2879 0.1661 0.084 Uiso 1 1 calc R U .
H24B H -0.1426 -0.3410 0.1977 0.084 Uiso 1 1 calc R U .
H24C H -0.1629 -0.2656 0.1927 0.084 Uiso 1 1 calc R U .
C46 C 0.1475(7) 0.0398(6) 0.2892(4) 0.051(3) 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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O2 Pr1 O9 146.7(3) . 2
O2 Pr1 O11 142.6(2) . 1_665
O9 Pr1 O11 70.6(2) 2 1_665
O2 Pr1 O7 102.9(2) . .
O9 Pr1 O7 83.1(2) 2 .
O11 Pr1 O7 79.3(2) 1_665 .
O2 Pr1 O16 69.5(2) . 2_556
O9 Pr1 O16 143.2(3) 2 2_556
O11 Pr1 O16 74.2(2) 1_665 2_556
O7 Pr1 O16 80.1(3) . 2_556
O2 Pr1 O6 79.4(2) . 1_665
O9 Pr1 O6 109.9(2) 2 1_665
O11 Pr1 O6 83.2(2) 1_665 1_665
O7 Pr1 O6 153.4(2) . 1_665
O16 Pr1 O6 75.9(3) 2_556 1_665
O2 Pr1 O18 78.9(3) . .
O9 Pr1 O18 75.7(3) 2 .
O11 Pr1 O18 124.0(3) 1_665 .
O7 Pr1 O18 138.8(3) . .
O16 Pr1 O18 135.5(3) 2_556 .
O6 Pr1 O18 67.8(2) 1_665 .
O2 Pr1 O17 78.0(2) . .
O9 Pr1 O17 73.7(2) 2 .
O11 Pr1 O17 134.4(2) 1_665 .
O7 Pr1 O17 68.9(2) . .
O16 Pr1 O17 128.2(2) 2_556 .
O6 Pr1 O17 136.22(19) 1_665 .
O18 Pr1 O17 71.3(2) . .
O2 Pr1 Pr2 135.77(16) . 1_655
O9 Pr1 Pr2 48.93(14) 2 1_655
O11 Pr1 Pr2 62.62(16) 1_665 1_655
O7 Pr1 Pr2 35.52(17) . 1_655
O16 Pr1 Pr2 104.4(2) 2_556 1_655
O6 Pr1 Pr2 143.56(14) 1_665 1_655
O18 Pr1 Pr2 120.1(2) . 1_655
O17 Pr1 Pr2 72.67(15) . 1_655
O2 Pr1 Pr3 47.88(17) . .
O9 Pr1 Pr3 143.18(14) 2 .
O11 Pr1 Pr3 103.25(16) 1_665 .
O7 Pr1 Pr3 132.60(18) . .
O16 Pr1 Pr3 56.5(2) 2_556 .
O6 Pr1 Pr3 34.46(14) 1_665 .
O18 Pr1 Pr3 79.12(19) . .
O17 Pr1 Pr3 122.32(15) . .
Pr2 Pr1 Pr3 160.05(2) 1_655 .
O12 Pr2 O10 99.2(2) 1_565 2_455
O12 Pr2 O13 105.5(3) 1_565 .
O10 Pr2 O13 90.2(3) 2_455 .
O12 Pr2 O7 91.8(3) 1_565 1_455
O10 Pr2 O7 115.5(2) 2_455 1_455
O13 Pr2 O7 146.6(2) . 1_455
O12 Pr2 O8 147.0(3) 1_565 1_455
O10 Pr2 O8 102.9(3) 2_455 1_455
O13 Pr2 O8 98.6(3) . 1_455
O7 Pr2 O8 56.6(2) 1_455 1_455
O12 Pr2 O14 93.9(3) 1_565 .
O10 Pr2 O14 145.4(3) 2_455 .
O13 Pr2 O14 55.3(3) . .
O7 Pr2 O14 95.9(3) 1_455 .
O8 Pr2 O14 81.6(2) 1_455 .
O12 Pr2 C88 101.4(3) 1_565 .
O10 Pr2 C88 116.9(3) 2_455 .
O13 Pr2 C88 26.8(3) . .
O7 Pr2 C88 122.7(3) 1_455 .
O8 Pr2 C88 90.1(3) 1_455 .
O14 Pr2 C88 28.6(3) . .
O12 Pr2 C45 121.8(3) 1_565 1_455
O10 Pr2 C45 113.7(3) 2_455 1_455
O13 Pr2 C45 120.2(3) . 1_455
O7 Pr2 C45 31.2(3) 1_455 1_455
O8 Pr2 C45 25.6(3) 1_455 1_455
O14 Pr2 C45 85.2(3) . 1_455
C88 Pr2 C45 104.1(3) . 1_455
O12 Pr2 O9 73.2(2) 1_565 2_455
O10 Pr2 O9 49.8(2) 2_455 2_455
O13 Pr2 O9 137.5(2) . 2_455
O7 Pr2 O9 74.5(2) 1_455 2_455
O8 Pr2 O9 103.3(2) 1_455 2_455
O14 Pr2 O9 163.3(3) . 2_455
C88 Pr2 O9 162.6(3) . 2_455
C45 Pr2 O9 92.6(2) 1_455 2_455
O12 Pr2 C20 83.0(3) 1_565 2_455
O10 Pr2 C20 26.7(3) 2_455 2_455
O13 Pr2 C20 115.0(3) . 2_455
O7 Pr2 C20 95.1(3) 1_455 2_455
O8 Pr2 C20 106.9(3) 1_455 2_455
O14 Pr2 C20 168.7(3) . 2_455
C88 Pr2 C20 141.5(3) . 2_455
C45 Pr2 C20 105.7(3) 1_455 2_455
O9 Pr2 C20 23.3(2) 2_455 2_455
O12 Pr2 Pr1 73.86(19) 1_565 1_455
O10 Pr2 Pr1 86.07(17) 2_455 1_455
O13 Pr2 Pr1 176.03(19) . 1_455
O7 Pr2 Pr1 37.17(16) 1_455 1_455
O8 Pr2 Pr1 83.47(18) 1_455 1_455
O14 Pr2 Pr1 128.5(2) . 1_455
C88 Pr2 Pr1 157.1(2) . 1_455
C45 Pr2 Pr1 62.7(2) 1_455 1_455
O9 Pr2 Pr1 38.50(14) 2_455 1_455
C20 Pr2 Pr1 61.1(2) 2_455 1_455
O15 Pr3 O1 101.6(3) 2_556 .
O15 Pr3 O3 110.7(3) 2_556 1_565
O1 Pr3 O3 89.4(3) . 1_565
O15 Pr3 O6 102.5(3) 2_556 1_665
O1 Pr3 O6 106.8(3) . 1_665
O3 Pr3 O6 139.2(2) 1_565 1_665
O15 Pr3 O5 99.1(3) 2_556 1_665
O1 Pr3 O5 155.6(3) . 1_665
O3 Pr3 O5 95.4(2) 1_565 1_665
O6 Pr3 O5 55.5(2) 1_665 1_665
O15 Pr3 O4 166.7(3) 2_556 1_565
O1 Pr3 O4 82.6(2) . 1_565
O3 Pr3 O4 56.5(2) 1_565 1_565
O6 Pr3 O4 88.1(2) 1_665 1_565
O5 Pr3 O4 80.2(2) 1_665 1_565
O15 Pr3 C44 140.1(4) 2_556 1_565
O1 Pr3 C44 85.6(3) . 1_565
O3 Pr3 C44 29.5(3) 1_565 1_565
O6 Pr3 C44 113.0(4) 1_665 1_565
O5 Pr3 C44 87.0(3) 1_665 1_565
O4 Pr3 C44 27.0(3) 1_565 1_565
O15 Pr3 C37 103.6(3) 2_556 1_665
O1 Pr3 C37 133.2(3) . 1_665
O3 Pr3 C37 116.8(3) 1_565 1_665
O6 Pr3 C37 29.1(3) 1_665 1_665
O5 Pr3 C37 26.5(3) 1_665 1_665
O4 Pr3 C37 81.8(2) 1_565 1_665
C44 Pr3 C37 99.1(3) 1_565 1_665
O15 Pr3 O2 78.0(3) 2_556 .
O1 Pr3 O2 49.6(2) . .
O3 Pr3 O2 138.7(2) 1_565 .
O6 Pr3 O2 70.28(19) 1_665 .
O5 Pr3 O2 123.9(2) 1_665 .
O4 Pr3 O2 113.6(2) 1_565 .
C44 Pr3 O2 130.3(3) 1_565 .
C37 Pr3 O2 98.8(2) 1_665 .
O15 Pr3 C1 89.9(3) 2_556 .
O1 Pr3 C1 23.3(2) . .
O3 Pr3 C1 112.5(3) 1_565 .
O6 Pr3 C1 90.0(3) 1_665 .
O5 Pr3 C1 145.5(3) 1_665 .
O4 Pr3 C1 98.1(3) 1_565 .
C44 Pr3 C1 107.2(3) 1_565 .
C37 Pr3 C1 119.0(3) 1_665 .
O2 Pr3 C1 26.3(2) . .
O15 Pr3 C80 21.5(4) 2_556 2_556
O1 Pr3 C80 100.2(3) . 2_556
O3 Pr3 C80 132.2(4) 1_565 2_556
O6 Pr3 C80 82.5(3) 1_665 2_556
O5 Pr3 C80 94.2(3) 1_665 2_556
O4 Pr3 C80 170.6(3) 1_565 2_556
C44 Pr3 C80 161.4(5) 1_565 2_556
C37 Pr3 C80 89.9(3) 1_665 2_556
O2 Pr3 C80 63.3(3) . 2_556
C1 Pr3 C80 82.1(3) . 2_556
O15 Pr3 Pr1 80.7(2) 2_556 .
O1 Pr3 Pr1 83.23(19) . .
O3 Pr3 Pr1 167.6(2) 1_565 .
O6 Pr3 Pr1 36.33(14) 1_665 .
O5 Pr3 Pr1 87.33(17) 1_665 .
O4 Pr3 Pr1 112.39(18) 1_565 .
C44 Pr3 Pr1 139.2(4) 1_565 .
C37 Pr3 Pr1 63.0(2) 1_665 .
O2 Pr3 Pr1 36.57(11) . .
C1 Pr3 Pr1 61.2(2) . .
C80 Pr3 Pr1 59.4(3) 2_556 .
O17 C1S N1 124.5(12) . .
O17 C1S H1S 117.8 . .
N1 C1S H1S 117.8 . .
C7 C2 C3 118.1(9) . .
C7 C2 C1 125.4(8) . .
C3 C2 C1 116.4(9) . .
N1 C2S H2SA 109.5 . .
N1 C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
N1 C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
C2 C3 C4 120.9(9) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
N1 C3S H3SA 109.5 . .
N1 C3S H3SB 109.5 . .
H3SA C3S H3SB 109.5 . .
N1 C3S H3SC 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
C5 C4 C3 120.5(9) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
N3 C4S H4S1 109.5 . .
N3 C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
N3 C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
C6 C5 C4 117.4(9) . .
C6 C5 C8 122.2(9) . .
C4 C5 C8 120.1(8) . .
O19 C5S N3 128.7(16) . .
O19 C5S H5S 115.7 . .
N3 C5S H5S 115.7 . .
C5 C6 C7 122.5(9) . .
C5 C6 H6 118.8 . .
C7 C6 H6 118.8 . .
N3 C6S H6SA 109.5 . .
N3 C6S H6SB 109.5 . .
H6SA C6S H6SB 109.5 . .
N3 C6S H6SC 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
C2 C7 C6 119.9(8) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
N2 C7S H7SA 109.5 . .
N2 C7S H7SB 109.5 . .
H7SA C7S H7SB 109.5 . .
N2 C7S H7SC 109.5 . .
H7SA C7S H7SC 109.5 . .
H7SB C7S H7SC 109.5 . .
C9 C8 C13 115.2(8) . .
C9 C8 C5 119.3(7) . .
C13 C8 C5 124.9(8) . .
O18 C8S N2 124(2) . .
O18 C8S H8S 117.8 . .
N2 C8S H8S 117.8 . .
C10 C9 C8 124.6(8) . .
C10 C9 H9 117.7 . .
C8 C9 H9 117.7 . .
N2 C9S H9SA 109.5 . .
N2 C9S H9SB 109.5 . .
H9SA C9S H9SB 109.5 . .
N2 C9S H9SC 109.5 . .
H9SA C9S H9SC 109.5 . .
H9SB C9S H9SC 109.5 . .
C9 C10 C11 119.5(8) . .
C9 C10 C14 119.5(8) . .
C11 C10 C14 120.9(8) . .
O22 C11 C12 122.2(7) . .
O22 C11 C10 119.3(8) . .
C12 C11 C10 118.4(8) . .
C13 C12 C11 118.7(8) . .
C13 C12 C25 118.9(8) . .
C11 C12 C25 122.3(8) . .
O23 C13 C12 117.5(8) . .
O23 C13 C8 118.9(9) . .
C12 C13 C8 123.6(8) . .
C15 C14 C19 122.9(9) . .
C15 C14 C10 118.6(9) . .
C19 C14 C10 117.8(8) . .
C14 C15 C16 118.7(10) . .
C14 C15 H15 120.7 . .
C16 C15 H15 120.7 . .
C17 C16 C15 121.8(9) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C16 C17 C18 120.2(8) . .
C16 C17 C20 125.4(8) . .
C18 C17 C20 114.4(9) . .
C17 C18 C19 121.1(9) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C14 C19 C18 115.4(8) . .
C14 C19 H19 122.3 . .
C18 C19 H19 122.3 . .
O9 C20 O10 120.7(8) . .
O9 C20 C17 126.6(8) . .
O10 C20 C17 112.7(9) . .
O9 C20 Pr2 76.1(5) . 2_455
O10 C20 Pr2 45.4(4) . 2_455
C17 C20 Pr2 156.1(7) . 2_455
O22 C21 H21A 109.5 . .
O22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O23 C22 H22A 109.5 . .
O23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O20 C23 H23A 109.5 . .
O20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C26 C25 C30 119.6(8) . .
C26 C25 C12 119.8(8) . .
C30 C25 C12 120.4(7) . .
C25 C26 C27 121.4(8) . .
C25 C26 O20 117.8(7) . .
C27 C26 O20 120.8(8) . .
C26 C27 C28 117.7(9) . .
C26 C27 C31 123.8(8) . .
C28 C27 C31 118.5(8) . .
C29 C28 C27 121.0(9) . .
C29 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C30 C29 C28 119.2(8) . .
C30 C29 C38 125.0(8) . .
C28 C29 C38 115.7(7) . .
C29 C30 O21 122.2(8) . .
C29 C30 C25 121.0(8) . .
O21 C30 C25 116.7(8) . .
C34 C31 C32 119.2(8) . .
C34 C31 C27 120.3(9) . .
C32 C31 C27 120.1(9) . .
C33 C32 C31 121.2(9) . .
C33 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
C36 C33 C32 120.4(9) . .
C36 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C35 C34 C31 122.0(9) . .
C35 C34 H34 119.0 . .
C31 C34 H34 119.0 . .
C34 C35 C36 118.2(9) . .
C34 C35 H35 120.9 . .
C36 C35 H35 120.9 . .
C33 C36 C37 123.0(9) . .
C33 C36 C35 118.9(9) . .
C37 C36 C35 117.5(9) . .
O5 C37 O6 117.7(7) . .
O5 C37 C36 126.3(9) . .
O6 C37 C36 115.9(10) . .
O5 C37 Pr3 60.9(4) . 1_445
O6 C37 Pr3 57.1(4) . 1_445
C36 C37 Pr3 169.5(8) . 1_445
C39 C38 C43 117.7(9) . .
C39 C38 C29 120.8(9) . .
C43 C38 C29 121.4(9) . .
C40 C39 C38 122.8(10) . .
C40 C39 H39 118.6 . .
C38 C39 H39 118.6 . .
C39 C40 C41 121.8(9) . .
C39 C40 H40 119.1 . .
C41 C40 H40 119.1 . .
C42 C41 C40 114.7(9) . .
C42 C41 C44 120.9(10) . .
C40 C41 C44 124.4(10) . .
C43 C42 C41 123.2(10) . .
C43 C42 H42 118.4 . .
C41 C42 H42 118.4 . .
C42 C43 C38 119.7(9) . .
C42 C43 H43 120.2 . .
C38 C43 H43 120.2 . .
O4 C44 O3 128.9(11) . .
O4 C44 C41 118.6(12) . .
O3 C44 C41 112.4(11) . .
O4 C44 Cd3 69.6(6) . 1_545
O3 C44 Cd3 59.3(6) . 1_545
C41 C44 Cd3 171.6(10) . 1_545
O4 C44 Pr3 69.6(6) . 1_545
O3 C44 Pr3 59.3(6) . 1_545
C41 C44 Pr3 171.6(10) . 1_545
Cd3 C44 Pr3 0.0 1_545 1_545
O8 C45 O7 115.7(7) . .
O8 C45 C46 132.0(9) . .
O7 C45 C46 112.1(9) . .
O8 C45 Pr2 58.1(5) . 1_655
O7 C45 Pr2 58.2(4) . 1_655
C46 C45 Pr2 169.5(8) . 1_655
C48 C47 C46 121.3(11) . .
C48 C47 H47 119.3 . .
C46 C47 H47 119.3 . .
C47 C48 C49 121.9(11) . .
C47 C48 H48 119.1 . .
C49 C48 H48 119.1 . .
C50 C49 C48 117.3(8) . .
C50 C49 C52 123.5(9) . .
C48 C49 C52 119.0(9) . .
C51 C50 C49 122.5(9) . .
C51 C50 H50 118.8 . .
C49 C50 H50 118.8 . .
C50 C51 C46 120.1(11) . .
C50 C51 H51 120.0 . .
C46 C51 H51 120.0 . .
C53 C52 C57 115.0(8) . .
C53 C52 C49 117.6(8) . .
C57 C52 C49 127.2(8) . .
C52 C53 C54 124.9(8) . .
C52 C53 H53 117.6 . .
C54 C53 H53 117.6 . .
C55 C54 C53 115.2(8) . .
C55 C54 C60 126.7(8) . .
C53 C54 C60 117.6(8) . .
O26 C55 C56 121.3(8) . .
O26 C55 C54 118.9(8) . .
C56 C55 C54 119.8(8) . .
C57 C56 C55 121.9(8) . .
C57 C56 C68 121.0(8) . .
C55 C56 C68 116.9(8) . .
C56 C57 O27 119.6(7) . .
C56 C57 C52 123.1(8) . .
O27 C57 C52 117.2(8) . .
O27 C58 H58A 109.5 . .
O27 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O27 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C65 C60 C61 115.8(9) . .
C65 C60 C54 122.5(9) . .
C61 C60 C54 121.6(10) . .
C62 C61 C60 123.0(10) . .
C62 C61 H61 118.5 . .
C60 C61 H61 118.5 . .
C61 C62 C63 122.5(9) . .
C61 C62 H62 118.7 . .
C63 C62 H62 118.7 . .
C62 C63 C88 122.3(9) . .
C62 C63 C64 115.6(8) . .
C88 C63 C64 122.2(11) . .
C65 C64 C63 119.6(10) . .
C65 C64 H64 120.2 . .
C63 C64 H64 120.2 . .
C64 C65 C60 123.4(10) . .
C64 C65 H65 118.3 . .
C60 C65 H65 118.3 . .
O24 C66 H66A 109.5 . .
O24 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
O24 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O25 C67 H67A 109.5 . .
O25 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
O25 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C73 C68 C69 121.8(8) . .
C73 C68 C56 118.9(8) . .
C69 C68 C56 118.8(8) . .
C68 C69 C70 122.3(8) . .
C68 C69 O24 119.4(7) . .
C70 C69 O24 118.0(8) . .
C69 C70 C71 117.5(9) . .
C69 C70 C81 124.7(8) . .
C71 C70 C81 117.4(8) . .
C72 C71 C70 119.2(8) . .
C72 C71 H71 120.4 . .
C70 C71 H71 120.4 . .
C71 C72 C73 120.9(8) . .
C71 C72 C74 116.4(8) . .
C73 C72 C74 122.4(9) . .
C68 C73 O25 122.3(8) . .
C68 C73 C72 117.8(8) . .
O25 C73 C72 119.5(8) . .
C79 C74 C75 118.7(9) . .
C79 C74 C72 122.9(12) . .
C75 C74 C72 118.2(8) . .
C74 C75 C76 120.0 . .
C74 C75 H75 120.0 . .
C76 C75 H75 120.0 . .
C77 C76 C75 122.8(9) . .
C77 C76 H76 118.6 . .
C75 C76 H76 118.6 . .
C78 C77 C76 116.5(11) . .
C78 C77 C80 120.9(10) . .
C76 C77 C80 122.3(12) . .
C77 C78 C79 124.5(13) . .
C77 C78 H78 117.7 . .
C79 C78 H78 117.7 . .
C74 C79 C78 116.4(15) . .
C74 C79 H79 121.8 . .
C78 C79 H79 121.8 . .
O16 C80 O15 132.6(10) . .
O16 C80 C77 115.2(9) . .
O15 C80 C77 112.1(12) . .
O16 C80 Pr3 92.6(6) . 2_556
O15 C80 Pr3 40.1(5) . 2_556
C77 C80 Pr3 152.2(9) . 2_556
C82 C81 C86 117.2(9) . .
C82 C81 C70 122.5(9) . .
C86 C81 C70 120.2(8) . .
C81 C82 C83 122.0(10) . .
C81 C82 H82 119.0 . .
C83 C82 H82 119.0 . .
C84 C83 C82 119.6(10) . .
C84 C83 H83 120.2 . .
C82 C83 H83 120.2 . .
C83 C84 C85 118.8(9) . .
C83 C84 C87 122.8(8) . .
C85 C84 C87 118.4(8) . .
C86 C85 C84 121.0(9) . .
C86 C85 H85 119.5 . .
C84 C85 H85 119.5 . .
C85 C86 C81 120.6(9) . .
C85 C86 H86 119.7 . .
C81 C86 H86 119.7 . .
O12 C87 O11 125.3(9) . .
O12 C87 C84 121.0(9) . .
O11 C87 C84 113.5(8) . .
O13 C88 O14 117.0(10) . .
O13 C88 C63 119.3(10) . .
O14 C88 C63 123.6(11) . .
O13 C88 Pr2 55.5(6) . .
O14 C88 Pr2 61.4(5) . .
C63 C88 Pr2 172.8(9) . .
C1S N1 C3S 120.6(11) . .
C1S N1 C2S 116.5(13) . .
C3S N1 C2S 122.9(13) . .
C8S N2 C7S 119(3) . .
C8S N2 C9S 111.9(17) . .
C7S N2 C9S 128.8(18) . .
C5S N3 C4S 129.6(16) . .
C5S N3 C6S 114.1(15) . .
C4S N3 C6S 116.3(15) . .
C44 O3 Cd3 91.2(7) . 1_545
C44 O3 Pr3 91.2(7) . 1_545
Cd3 O3 Pr3 0.0 1_545 1_545
C44 O4 Cd3 83.4(7) . 1_545
C44 O4 Pr3 83.4(7) . 1_545
Cd3 O4 Pr3 0.0 1_545 1_545
C37 O5 Cd3 92.6(5) . 1_445
C37 O5 Pr3 92.6(5) . 1_445
Cd3 O5 Pr3 0.0 1_445 1_445
C37 O6 Cd3 93.8(5) . 1_445
C37 O6 Pr3 93.8(5) . 1_445
Cd3 O6 Pr3 0.0 1_445 1_445
C37 O6 Pr1 142.5(5) . 1_445
Cd3 O6 Pr1 109.2(2) 1_445 1_445
Pr3 O6 Pr1 109.2(2) 1_445 1_445
C37 O6 Cd1 142.5(5) . 1_445
Cd3 O6 Cd1 109.2(2) 1_445 1_445
Pr3 O6 Cd1 109.2(2) 1_445 1_445
Pr1 O6 Cd1 0.00(2) 1_445 1_445
C45 O7 Cd2 90.5(5) . 1_655
C45 O7 Pr2 90.5(5) . 1_655
Cd2 O7 Pr2 0.0 1_655 1_655
C45 O7 Pr1 132.6(6) . .
Cd2 O7 Pr1 107.3(2) 1_655 .
Pr2 O7 Pr1 107.3(2) 1_655 .
C45 O8 Cd2 96.3(6) . 1_655
C45 O8 Pr2 96.3(6) . 1_655
Cd2 O8 Pr2 0.0 1_655 1_655
C20 O9 Cd1 161.6(7) . 2
C20 O9 Pr1 161.6(7) . 2
Cd1 O9 Pr1 0.0 2 2
C20 O9 Pr2 80.6(5) . 2_455
Cd1 O9 Pr2 92.6(2) 2 2_455
Pr1 O9 Pr2 92.6(2) 2 2_455
C20 O10 Cd2 108.0(6) . 2_455
C20 O10 Pr2 108.0(6) . 2_455
Cd2 O10 Pr2 0.0 2_455 2_455
C87 O11 Cd1 140.6(6) . 1_445
C87 O11 Pr1 140.6(6) . 1_445
Cd1 O11 Pr1 0.0 1_445 1_445
C87 O12 Cd2 137.0(7) . 1_545
C87 O12 Pr2 137.0(7) . 1_545
Cd2 O12 Pr2 0.0 1_545 1_545
C88 O13 Pr2 97.7(7) . .
C88 O14 Pr2 90.0(6) . .
C80 O15 Cd3 118.4(8) . 2_556
C80 O15 Pr3 118.4(8) . 2_556
Cd3 O15 Pr3 0.0 2_556 2_556
C80 O16 Cd1 147.4(7) . 2_556
C80 O16 Pr1 147.4(7) . 2_556
Cd1 O16 Pr1 0.0 2_556 2_556
C1S O17 Pr1 134.9(8) . .
C8S O18 Pr1 132.8(11) . .
C26 O20 C23 114.9(7) . .
C30 O21 C24 112.7(7) . .
C11 O22 C21 119.0(8) . .
C13 O23 C22 110.8(7) . .
C69 O24 C66 115.8(9) . .
C73 O25 C67 120.7(10) . .
C55 O26 C59 118.5(9) . .
C57 O27 C58 115.8(8) . .
C1 O1 Pr3 112.2(6) . .
O1 C1 O2 120.1(9) . .
O1 C1 C2 123.3(9) . .
O2 C1 C2 116.3(9) . .
O1 C1 Pr3 44.5(4) . .
O2 C1 Pr3 75.7(5) . .
C2 C1 Pr3 167.7(7) . .
C1 O2 Pr1 153.6(6) . .
C1 O2 Pr3 78.0(5) . .
Pr1 O2 Pr3 95.55(19) . .
O26 C59 H59A 109.5 . .
O26 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
O26 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
O21 C24 H24A 109.5 . .
O21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C47 C46 C45 126.2(9) . .
C47 C46 C51 116.8(10) . .
C45 C46 C51 116.8(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O2 2.348(6) .
Pr1 O9 2.406(7) 2
Pr1 O11 2.437(6) 1_665
Pr1 O7 2.444(7) .
Pr1 O16 2.447(8) 2_556
Pr1 O6 2.461(6) 1_665
Pr1 O18 2.542(8) .
Pr1 O17 2.556(7) .
Pr1 Pr2 3.8616(12) 1_655
Pr1 Pr3 3.9221(13) .
Pr2 O12 2.172(6) 1_565
Pr2 O10 2.215(6) 2_455
Pr2 O13 2.245(7) .
Pr2 O7 2.350(8) 1_455
Pr2 O8 2.361(7) 1_455
Pr2 O14 2.370(6) .
Pr2 C88 2.698(11) .
Pr2 C45 2.764(8) 1_455
Pr2 O9 2.914(6) 2_455
Pr2 C20 2.962(8) 2_455
Pr2 Pr1 3.8615(13) 1_455
Pr3 O15 2.196(6) 2_556
Pr3 O1 2.235(6) .
Pr3 O3 2.242(8) 1_565
Pr3 O6 2.350(6) 1_665
Pr3 O5 2.443(6) 1_665
Pr3 O4 2.461(6) 1_565
Pr3 C44 2.608(12) 1_565
Pr3 C37 2.794(8) 1_665
Pr3 O2 2.923(7) .
Pr3 C1 2.951(10) .
Pr3 C80 2.998(8) 2_556
C1S O17 1.205(14) .
C1S N1 1.377(16) .
C1S H1S 0.9300 .
C2 C7 1.379(12) .
C2 C3 1.383(13) .
C2 C1 1.481(13) .
C2S N1 1.533(15) .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
C3 C4 1.400(14) .
C3 H3 0.9300 .
C3S N1 1.423(15) .
C3S H3SA 0.9600 .
C3S H3SB 0.9600 .
C3S H3SC 0.9600 .
C4 C5 1.386(12) .
C4 H4 0.9300 .
C4S N3 1.31(2) .
C4S H4S1 0.9600 .
C4S H4S2 0.9600 .
C4S H4S3 0.9600 .
C5 C6 1.369(12) .
C5 C8 1.489(13) .
C5S O19 1.268(17) .
C5S N3 1.312(18) .
C5S H5S 0.9300 .
C6 C7 1.391(13) .
C6 H6 0.9300 .
C6S N3 1.581(19) .
C6S H6SA 0.9600 .
C6S H6SB 0.9600 .
C6S H6SC 0.9600 .
C7 H7 0.9300 .
C7S N2 1.55(2) .
C7S H7SA 0.9600 .
C7S H7SB 0.9600 .
C7S H7SC 0.9600 .
C8 C9 1.385(11) .
C8 C13 1.417(11) .
C8S O18 1.180(17) .
C8S N2 1.35(2) .
C8S H8S 0.9300 .
C9 C10 1.350(12) .
C9 H9 0.9300 .
C9S N2 1.76(3) .
C9S H9SA 0.9600 .
C9S H9SB 0.9600 .
C9S H9SC 0.9600 .
C10 C11 1.445(11) .
C10 C14 1.514(13) .
C11 O22 1.358(11) .
C11 C12 1.404(12) .
C12 C13 1.391(13) .
C12 C25 1.508(11) .
C13 O23 1.390(11) .
C14 C15 1.367(12) .
C14 C19 1.394(13) .
C15 C16 1.389(13) .
C15 H15 0.9300 .
C16 C17 1.339(12) .
C16 H16 0.9300 .
C17 C18 1.370(12) .
C17 C20 1.498(13) .
C18 C19 1.444(13) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 O9 1.189(12) .
C20 O10 1.398(10) .
C20 Pr2 2.962(8) 2_455
C21 O22 1.458(13) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O23 1.448(13) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O20 1.426(11) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C25 C26 1.382(11) .
C25 C30 1.410(12) .
C26 C27 1.386(11) .
C26 O20 1.414(9) .
C27 C28 1.445(12) .
C27 C31 1.496(13) .
C28 C29 1.382(12) .
C28 H28 0.9300 .
C29 C30 1.380(11) .
C29 C38 1.516(12) .
C30 O21 1.385(10) .
C31 C34 1.384(14) .
C31 C32 1.390(12) .
C32 C33 1.382(12) .
C32 H32 0.9300 .
C33 C36 1.379(13) .
C33 H33 0.9300 .
C34 C35 1.366(12) .
C34 H34 0.9300 .
C35 C36 1.469(12) .
C35 H35 0.9300 .
C36 C37 1.430(12) .
C37 O5 1.247(12) .
C37 O6 1.362(11) .
C37 Pr3 2.793(8) 1_445
C38 C39 1.340(13) .
C38 C43 1.403(13) .
C39 C40 1.323(13) .
C39 H39 0.9300 .
C40 C41 1.424(14) .
C40 H40 0.9300 .
C41 C42 1.372(13) .
C41 C44 1.559(14) .
C42 C43 1.354(12) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 O4 1.191(14) .
C44 O3 1.285(15) .
C44 Cd3 2.608(12) 1_545
C44 Pr3 2.608(12) 1_545
C45 O8 1.201(11) .
C45 O7 1.433(11) .
C45 C46 1.436(14) .
C45 Pr2 2.764(8) 1_655
C47 C48 1.324(13) .
C47 C46 1.384(15) .
C47 H47 0.9300 .
C48 C49 1.420(13) .
C48 H48 0.9300 .
C49 C50 1.355(14) .
C49 C52 1.487(12) .
C50 C51 1.342(13) .
C50 H50 0.9300 .
C51 C46 1.445(13) .
C51 H51 0.9300 .
C52 C53 1.392(13) .
C52 C57 1.422(11) .
C53 C54 1.433(13) .
C53 H53 0.9300 .
C54 C55 1.428(12) .
C54 C60 1.435(13) .
C55 O26 1.369(11) .
C55 C56 1.406(13) .
C56 C57 1.321(13) .
C56 C68 1.559(11) .
C57 O27 1.417(10) .
C58 O27 1.473(12) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C60 C65 1.416(15) .
C60 C61 1.421(14) .
C61 C62 1.362(11) .
C61 H61 0.9300 .
C62 C63 1.412(14) .
C62 H62 0.9300 .
C63 C88 1.419(14) .
C63 C64 1.492(13) .
C64 C65 1.375(13) .
C64 H64 0.9300 .
C65 H65 0.9300 .
C66 O24 1.438(14) .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 O25 1.395(16) .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 C73 1.334(12) .
C68 C69 1.370(12) .
C69 C70 1.389(12) .
C69 O24 1.432(10) .
C70 C71 1.407(12) .
C70 C81 1.493(13) .
C71 C72 1.393(13) .
C71 H71 0.9300 .
C72 C73 1.431(11) .
C72 C74 1.499(11) .
C73 O25 1.375(11) .
C74 C79 1.336(17) .
C74 C75 1.387(9) .
C75 C76 1.387(9) .
C75 H75 0.9300 .
C76 C77 1.315(14) .
C76 H76 0.9300 .
C77 C78 1.307(18) .
C77 C80 1.569(14) .
C78 C79 1.444(19) .
C78 H78 0.9300 .
C79 H79 0.9300 .
C80 O16 1.205(14) .
C80 O15 1.250(13) .
C80 Pr3 2.999(8) 2_556
C81 C82 1.367(12) .
C81 C86 1.443(14) .
C82 C83 1.404(13) .
C82 H82 0.9300 .
C83 C84 1.377(14) .
C83 H83 0.9300 .
C84 C85 1.417(13) .
C84 C87 1.580(12) .
C85 C86 1.345(13) .
C85 H85 0.9300 .
C86 H86 0.9300 .
C87 O12 1.139(10) .
C87 O11 1.274(11) .
C88 O13 1.226(12) .
C88 O14 1.291(12) .
O3 Cd3 2.242(8) 1_545
O3 Pr3 2.242(8) 1_545
O4 Cd3 2.461(6) 1_545
O4 Pr3 2.461(6) 1_545
O5 Cd3 2.443(6) 1_445
O5 Pr3 2.443(6) 1_445
O6 Cd3 2.350(6) 1_445
O6 Pr3 2.350(6) 1_445
O6 Pr1 2.461(6) 1_445
O6 Cd1 2.461(6) 1_445
O7 Cd2 2.350(8) 1_655
O7 Pr2 2.350(8) 1_655
O8 Cd2 2.361(7) 1_655
O8 Pr2 2.361(7) 1_655
O9 Cd1 2.406(7) 2
O9 Pr1 2.406(7) 2
O9 Pr2 2.914(6) 2_455
O10 Cd2 2.215(6) 2_455
O10 Pr2 2.215(6) 2_455
O11 Cd1 2.437(6) 1_445
O11 Pr1 2.437(6) 1_445
O12 Cd2 2.172(6) 1_545
O12 Pr2 2.172(6) 1_545
O15 Cd3 2.196(6) 2_556
O15 Pr3 2.196(6) 2_556
O16 Cd1 2.447(8) 2_556
O16 Pr1 2.447(8) 2_556
O21 C24 1.468(11) .
O26 C59 1.444(17) .
O1 C1 1.260(11) .
C1 O2 1.338(11) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
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
C7 C2 C3 C4 -8.6(16) . .
C1 C2 C3 C4 174.3(9) . .
C2 C3 C4 C5 4.2(16) . .
C3 C4 C5 C6 3.8(15) . .
C3 C4 C5 C8 -169.7(9) . .
C4 C5 C6 C7 -7.6(15) . .
C8 C5 C6 C7 165.8(9) . .
C3 C2 C7 C6 4.9(15) . .
C1 C2 C7 C6 -178.2(10) . .
C5 C6 C7 C2 3.3(16) . .
C6 C5 C8 C9 -125.4(9) . .
C4 C5 C8 C9 47.8(13) . .
C6 C5 C8 C13 45.4(14) . .
C4 C5 C8 C13 -141.4(10) . .
C13 C8 C9 C10 1.2(13) . .
C5 C8 C9 C10 172.8(8) . .
C8 C9 C10 C11 -0.7(14) . .
C8 C9 C10 C14 -176.5(8) . .
C9 C10 C11 O22 177.8(8) . .
C14 C10 C11 O22 -6.5(14) . .
C9 C10 C11 C12 0.7(14) . .
C14 C10 C11 C12 176.4(8) . .
O22 C11 C12 C13 -178.2(8) . .
C10 C11 C12 C13 -1.1(13) . .
O22 C11 C12 C25 -0.9(14) . .
C10 C11 C12 C25 176.1(8) . .
C11 C12 C13 O23 -176.5(8) . .
C25 C12 C13 O23 6.1(12) . .
C11 C12 C13 C8 1.7(14) . .
C25 C12 C13 C8 -175.6(8) . .
C9 C8 C13 O23 176.5(8) . .
C5 C8 C13 O23 5.4(14) . .
C9 C8 C13 C12 -1.7(13) . .
C5 C8 C13 C12 -172.8(9) . .
C9 C10 C14 C15 -52.4(12) . .
C11 C10 C14 C15 131.9(10) . .
C9 C10 C14 C19 117.9(10) . .
C11 C10 C14 C19 -57.8(12) . .
C19 C14 C15 C16 0.5(15) . .
C10 C14 C15 C16 170.4(8) . .
C14 C15 C16 C17 0.2(15) . .
C15 C16 C17 C18 -0.8(14) . .
C15 C16 C17 C20 -179.3(9) . .
C16 C17 C18 C19 0.7(14) . .
C20 C17 C18 C19 179.4(9) . .
C15 C14 C19 C18 -0.6(14) . .
C10 C14 C19 C18 -170.5(8) . .
C17 C18 C19 C14 -0.1(14) . .
C16 C17 C20 O9 178.8(10) . .
C18 C17 C20 O9 0.3(15) . .
C16 C17 C20 O10 -1.0(13) . .
C18 C17 C20 O10 -179.5(8) . .
C16 C17 C20 Pr2 -22(2) . 2_455
C18 C17 C20 Pr2 159.8(14) . 2_455
C13 C12 C25 C26 93.0(11) . .
C11 C12 C25 C26 -84.3(12) . .
C13 C12 C25 C30 -82.0(12) . .
C11 C12 C25 C30 100.7(11) . .
C30 C25 C26 C27 -1.0(15) . .
C12 C25 C26 C27 -176.0(9) . .
C30 C25 C26 O20 176.0(9) . .
C12 C25 C26 O20 0.9(13) . .
C25 C26 C27 C28 -1.9(15) . .
O20 C26 C27 C28 -178.8(8) . .
C25 C26 C27 C31 177.0(9) . .
O20 C26 C27 C31 0.1(15) . .
C26 C27 C28 C29 3.7(15) . .
C31 C27 C28 C29 -175.2(10) . .
C27 C28 C29 C30 -2.5(16) . .
C27 C28 C29 C38 174.1(10) . .
C28 C29 C30 O21 -176.7(9) . .
C38 C29 C30 O21 7.0(17) . .
C28 C29 C30 C25 -0.5(16) . .
C38 C29 C30 C25 -176.8(10) . .
C26 C25 C30 C29 2.3(15) . .
C12 C25 C30 C29 177.3(9) . .
C26 C25 C30 O21 178.7(9) . .
C12 C25 C30 O21 -6.3(14) . .
C26 C27 C31 C34 -54.5(13) . .
C28 C27 C31 C34 124.4(10) . .
C26 C27 C31 C32 132.7(10) . .
C28 C27 C31 C32 -48.4(13) . .
C34 C31 C32 C33 -2.4(13) . .
C27 C31 C32 C33 170.5(8) . .
C31 C32 C33 C36 0.6(13) . .
C32 C31 C34 C35 5.4(13) . .
C27 C31 C34 C35 -167.4(8) . .
C31 C34 C35 C36 -6.5(12) . .
C32 C33 C36 C37 -172.2(8) . .
C32 C33 C36 C35 -1.7(12) . .
C34 C35 C36 C33 4.5(11) . .
C34 C35 C36 C37 175.6(7) . .
C33 C36 C37 O5 -177.7(9) . .
C35 C36 C37 O5 11.6(13) . .
C33 C36 C37 O6 -1.6(12) . .
C35 C36 C37 O6 -172.2(7) . .
C33 C36 C37 Pr3 -48(4) . 1_445
C35 C36 C37 Pr3 142(3) . 1_445
C30 C29 C38 C39 132.1(11) . .
C28 C29 C38 C39 -44.3(15) . .
C30 C29 C38 C43 -46.6(16) . .
C28 C29 C38 C43 137.0(10) . .
C43 C38 C39 C40 2.6(16) . .
C29 C38 C39 C40 -176.1(10) . .
C38 C39 C40 C41 -1.0(16) . .
C39 C40 C41 C42 -1.6(15) . .
C39 C40 C41 C44 -178.6(9) . .
C40 C41 C42 C43 2.5(15) . .
C44 C41 C42 C43 179.6(9) . .
C41 C42 C43 C38 -0.9(16) . .
C39 C38 C43 C42 -1.7(15) . .
C29 C38 C43 C42 177.0(9) . .
C42 C41 C44 O4 -10.6(15) . .
C40 C41 C44 O4 166.2(10) . .
C42 C41 C44 O3 171.5(9) . .
C40 C41 C44 O3 -11.7(14) . .
C46 C47 C48 C49 -1.2(15) . .
C47 C48 C49 C50 3.8(14) . .
C47 C48 C49 C52 -171.3(9) . .
C48 C49 C50 C51 -3.9(14) . .
C52 C49 C50 C51 171.1(9) . .
C49 C50 C51 C46 1.3(15) . .
C50 C49 C52 C53 -127.5(10) . .
C48 C49 C52 C53 47.4(13) . .
C50 C49 C52 C57 47.8(15) . .
C48 C49 C52 C57 -137.4(10) . .
C57 C52 C53 C54 0.7(16) . .
C49 C52 C53 C54 176.6(10) . .
C52 C53 C54 C55 -1.4(16) . .
C52 C53 C54 C60 -173.9(10) . .
C53 C54 C55 O26 179.6(9) . .
C60 C54 C55 O26 -8.7(16) . .
C53 C54 C55 C56 1.7(14) . .
C60 C54 C55 C56 173.4(10) . .
O26 C55 C56 C57 -179.2(10) . .
C54 C55 C56 C57 -1.4(16) . .
O26 C55 C56 C68 4.6(14) . .
C54 C55 C56 C68 -177.6(9) . .
C55 C56 C57 O27 -177.1(9) . .
C68 C56 C57 O27 -1.1(15) . .
C55 C56 C57 C52 0.7(17) . .
C68 C56 C57 C52 176.7(9) . .
C53 C52 C57 C56 -0.3(16) . .
C49 C52 C57 C56 -175.7(11) . .
C53 C52 C57 O27 177.6(9) . .
C49 C52 C57 O27 2.2(15) . .
C55 C54 C60 C65 47.8(16) . .
C53 C54 C60 C65 -140.6(11) . .
C55 C54 C60 C61 -128.9(11) . .
C53 C54 C60 C61 42.7(14) . .
C65 C60 C61 C62 1.8(15) . .
C54 C60 C61 C62 178.8(9) . .
C60 C61 C62 C63 -2.7(16) . .
C61 C62 C63 C88 -176.6(9) . .
C61 C62 C63 C64 3.8(14) . .
C62 C63 C64 C65 -4.4(14) . .
C88 C63 C64 C65 176.0(10) . .
C63 C64 C65 C60 4.0(16) . .
C61 C60 C65 C64 -2.6(16) . .
C54 C60 C65 C64 -179.5(10) . .
C57 C56 C68 C73 72.4(14) . .
C55 C56 C68 C73 -111.4(11) . .
C57 C56 C68 C69 -99.2(12) . .
C55 C56 C68 C69 77.0(12) . .
C73 C68 C69 C70 0.8(16) . .
C56 C68 C69 C70 172.2(9) . .
C73 C68 C69 O24 -172.5(9) . .
C56 C68 C69 O24 -1.1(13) . .
C68 C69 C70 C71 4.2(15) . .
O24 C69 C70 C71 177.6(9) . .
C68 C69 C70 C81 176.0(10) . .
O24 C69 C70 C81 -10.6(15) . .
C69 C70 C71 C72 -2.3(15) . .
C81 C70 C71 C72 -174.7(9) . .
C70 C71 C72 C73 -4.2(15) . .
C70 C71 C72 C74 -178.0(9) . .
C69 C68 C73 O25 180.0(9) . .
C56 C68 C73 O25 8.6(15) . .
C69 C68 C73 C72 -7.3(15) . .
C56 C68 C73 C72 -178.6(9) . .
C71 C72 C73 C68 9.0(15) . .
C74 C72 C73 C68 -177.6(9) . .
C71 C72 C73 O25 -178.0(9) . .
C74 C72 C73 O25 -4.6(15) . .
C71 C72 C74 C79 66.4(17) . .
C73 C72 C74 C79 -107.2(16) . .
C71 C72 C74 C75 -108.3(13) . .
C73 C72 C74 C75 78.1(14) . .
C79 C74 C75 C76 -1(2) . .
C72 C74 C75 C76 174.3(13) . .
C74 C75 C76 C77 3(3) . .
C75 C76 C77 C78 3(3) . .
C75 C76 C77 C80 176.9(14) . .
C76 C77 C78 C79 -11(3) . .
C80 C77 C78 C79 174.7(18) . .
C75 C74 C79 C78 -7(3) . .
C72 C74 C79 C78 178.6(14) . .
C77 C78 C79 C74 13(3) . .
C78 C77 C80 O16 178.9(15) . .
C76 C77 C80 O16 4.8(18) . .
C78 C77 C80 O15 -4.0(18) . .
C76 C77 C80 O15 -178.1(13) . .
C78 C77 C80 Pr3 -4(2) . 2_556
C76 C77 C80 Pr3 -178.6(13) . 2_556
C69 C70 C81 C82 -43.1(16) . .
C71 C70 C81 C82 128.8(11) . .
C69 C70 C81 C86 140.1(11) . .
C71 C70 C81 C86 -48.1(14) . .
C86 C81 C82 C83 8.3(15) . .
C70 C81 C82 C83 -168.7(10) . .
C81 C82 C83 C84 -6.1(17) . .
C82 C83 C84 C85 -1.6(16) . .
C82 C83 C84 C87 178.6(9) . .
C83 C84 C85 C86 6.9(16) . .
C87 C84 C85 C86 -173.3(9) . .
C84 C85 C86 C81 -4.6(16) . .
C82 C81 C86 C85 -2.9(15) . .
C70 C81 C86 C85 174.1(10) . .
C83 C84 C87 O12 163.9(10) . .
C85 C84 C87 O12 -15.9(14) . .
C83 C84 C87 O11 -21.3(14) . .
C85 C84 C87 O11 158.9(9) . .
C62 C63 C88 O13 11.4(15) . .
C64 C63 C88 O13 -169.0(9) . .
C62 C63 C88 O14 -173.6(9) . .
C64 C63 C88 O14 6.0(15) . .
O17 C1S N1 C3S -1(2) . .
O17 C1S N1 C2S 179.7(14) . .
O18 C8S N2 C7S -177.7(16) . .
O18 C8S N2 C9S 4(2) . .
O19 C5S N3 C4S 176(2) . .
O19 C5S N3 C6S -3(3) . .
O4 C44 O3 Cd3 1.0(12) . 1_545
C41 C44 O3 Cd3 178.6(7) . 1_545
Pr3 C44 O3 Cd3 0.000(1) 1_545 1_545
O4 C44 O3 Pr3 1.0(12) . 1_545
C41 C44 O3 Pr3 178.6(7) . 1_545
Cd3 C44 O3 Pr3 0.000(1) 1_545 1_545
O3 C44 O4 Cd3 -0.9(11) . 1_545
C41 C44 O4 Cd3 -178.4(8) . 1_545
Pr3 C44 O4 Cd3 0.000(1) 1_545 1_545
O3 C44 O4 Pr3 -0.9(11) . 1_545
C41 C44 O4 Pr3 -178.4(8) . 1_545
Cd3 C44 O4 Pr3 0.000(1) 1_545 1_545
O6 C37 O5 Cd3 -5.3(8) . 1_445
C36 C37 O5 Cd3 170.8(9) . 1_445
Pr3 C37 O5 Cd3 0.000(0) 1_445 1_445
O6 C37 O5 Pr3 -5.3(8) . 1_445
C36 C37 O5 Pr3 170.8(9) . 1_445
O5 C37 O6 Cd3 5.5(8) . 1_445
C36 C37 O6 Cd3 -171.0(7) . 1_445
Pr3 C37 O6 Cd3 0.0 1_445 1_445
O5 C37 O6 Pr3 5.5(8) . 1_445
C36 C37 O6 Pr3 -171.0(7) . 1_445
O5 C37 O6 Pr1 -123.5(8) . 1_445
C36 C37 O6 Pr1 60.0(13) . 1_445
Pr3 C37 O6 Pr1 -129.0(9) 1_445 1_445
O5 C37 O6 Cd1 -123.5(8) . 1_445
C36 C37 O6 Cd1 60.0(13) . 1_445
Pr3 C37 O6 Cd1 -129.0(9) 1_445 1_445
O8 C45 O7 Cd2 -9.5(9) . 1_655
C46 C45 O7 Cd2 175.2(7) . 1_655
Pr2 C45 O7 Cd2 0.000(1) 1_655 1_655
O8 C45 O7 Pr2 -9.5(9) . 1_655
C46 C45 O7 Pr2 175.2(7) . 1_655
O8 C45 O7 Pr1 104.9(9) . .
C46 C45 O7 Pr1 -70.4(11) . .
Pr2 C45 O7 Pr1 114.4(7) 1_655 .
O7 C45 O8 Cd2 9.5(9) . 1_655
C46 C45 O8 Cd2 -176.4(11) . 1_655
Pr2 C45 O8 Cd2 0.000(1) 1_655 1_655
O7 C45 O8 Pr2 9.5(9) . 1_655
C46 C45 O8 Pr2 -176.4(11) . 1_655
O10 C20 O9 Cd1 61(2) . 2
C17 C20 O9 Cd1 -119.3(17) . 2
Pr2 C20 O9 Cd1 69.2(19) 2_455 2
O10 C20 O9 Pr1 61(2) . 2
C17 C20 O9 Pr1 -119.3(17) . 2
Pr2 C20 O9 Pr1 69.2(19) 2_455 2
O10 C20 O9 Pr2 -8.6(8) . 2_455
C17 C20 O9 Pr2 171.6(11) . 2_455
O9 C20 O10 Cd2 11.8(12) . 2_455
C17 C20 O10 Cd2 -168.4(6) . 2_455
Pr2 C20 O10 Cd2 0.000(2) 2_455 2_455
O9 C20 O10 Pr2 11.8(12) . 2_455
C17 C20 O10 Pr2 -168.4(6) . 2_455
O12 C87 O11 Cd1 -8.2(17) . 1_445
C84 C87 O11 Cd1 177.3(6) . 1_445
O12 C87 O11 Pr1 -8.2(17) . 1_445
C84 C87 O11 Pr1 177.3(6) . 1_445
O11 C87 O12 Cd2 -2.7(17) . 1_545
C84 C87 O12 Cd2 171.4(6) . 1_545
O11 C87 O12 Pr2 -2.7(17) . 1_545
C84 C87 O12 Pr2 171.4(6) . 1_545
O14 C88 O13 Pr2 -1.2(10) . .
C63 C88 O13 Pr2 174.1(8) . .
O13 C88 O14 Pr2 1.1(9) . .
C63 C88 O14 Pr2 -174.0(9) . .
O16 C80 O15 Cd3 -3.2(18) . 2_556
C77 C80 O15 Cd3 -179.7(6) . 2_556
Pr3 C80 O15 Cd3 0.000(6) 2_556 2_556
O16 C80 O15 Pr3 -3.2(18) . 2_556
C77 C80 O15 Pr3 -179.7(6) . 2_556
O15 C80 O16 Cd1 31(2) . 2_556
C77 C80 O16 Cd1 -152.3(10) . 2_556
Pr3 C80 O16 Cd1 29.2(14) 2_556 2_556
O15 C80 O16 Pr1 31(2) . 2_556
C77 C80 O16 Pr1 -152.3(10) . 2_556
Pr3 C80 O16 Pr1 29.2(14) 2_556 2_556
N1 C1S O17 Pr1 177.0(8) . .
N2 C8S O18 Pr1 -172.4(10) . .
C25 C26 O20 C23 107.3(9) . .
C27 C26 O20 C23 -75.7(11) . .
C29 C30 O21 C24 -76.4(12) . .
C25 C30 O21 C24 107.2(10) . .
C12 C11 O22 C21 -62.0(12) . .
C10 C11 O22 C21 120.9(9) . .
C12 C13 O23 C22 -100.4(10) . .
C8 C13 O23 C22 81.2(10) . .
C68 C69 O24 C66 90.2(11) . .
C70 C69 O24 C66 -83.4(11) . .
C68 C73 O25 C67 77.1(15) . .
C72 C73 O25 C67 -95.6(14) . .
C56 C55 O26 C59 -109.0(12) . .
C54 C55 O26 C59 73.1(13) . .
C56 C57 O27 C58 -115.8(11) . .
C52 C57 O27 C58 66.3(11) . .
Pr3 O1 C1 O2 -3.1(11) . .
Pr3 O1 C1 C2 -177.4(7) . .
C7 C2 C1 O1 -161.7(10) . .
C3 C2 C1 O1 15.3(15) . .
C7 C2 C1 O2 23.9(15) . .
C3 C2 C1 O2 -159.2(9) . .
C7 C2 C1 Pr3 -170(3) . .
C3 C2 C1 Pr3 7(4) . .
O1 C1 O2 Pr1 -75.9(18) . .
C2 C1 O2 Pr1 98.7(14) . .
Pr3 C1 O2 Pr1 -78.2(14) . .
O1 C1 O2 Pr3 2.3(8) . .
C2 C1 O2 Pr3 176.9(8) . .
C48 C47 C46 C45 -177.4(9) . .
C48 C47 C46 C51 -1.5(14) . .
O8 C45 C46 C47 168.9(11) . .
O7 C45 C46 C47 -16.9(14) . .
Pr2 C45 C46 C47 6(4) 1_655 .
O8 C45 C46 C51 -7.1(16) . .
O7 C45 C46 C51 167.2(8) . .
Pr2 C45 C46 C51 -170(3) 1_655 .
C50 C51 C46 C47 1.5(14) . .
C50 C51 C46 C45 177.8(9) . .
