#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:05:58 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179879 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/75/7017516.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_7017516
loop_
_publ_author_name
'Zhou, Xiaoyan'
'Guo, Yanling'
'Shi, Zhaohua'
'Song, Xueqin'
'Tang, Xiaoliang'
'Hu, Xiong'
'Zhu, Zhentong'
'Li, Pengxuan'
'Liu, Weisheng'
_publ_section_title
;
 Diverse lanthanide coordination polymers tuned by the flexibility of
 ligands and the lanthanide contraction effect: syntheses, structures and
 luminescence.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1765
_journal_page_last               1775
_journal_paper_doi               10.1039/c1dt10931f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C96 H96 N12 O33 Pr2'
_chemical_formula_weight         2227.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 104.390(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.961(2)
_cell_length_b                   22.678(3)
_cell_length_c                   21.079(3)
_cell_measurement_reflns_used    2684
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.38
_cell_measurement_theta_min      2.31
_cell_volume                     5538.3(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.1318
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30333
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1234
_refine_ls_number_reflns         17856
_refine_ls_number_restraints     535
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                8597
_reflns_number_total             17856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10931f.txt
_cod_data_source_block           compound2
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5538.2(15)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7017516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C27 C 0.1018(9) 0.6689(3) 0.2412(4) 0.073(3) Uani 1 1 d G
C28 C -0.0143(9) 0.6838(3) 0.2297(3) 0.088(4) Uani 1 1 d G
H28 H -0.0507 0.7034 0.1914 0.106 Uiso 1 1 calc R
C29 C -0.0759(6) 0.6694(3) 0.2754(6) 0.101(4) Uani 1 1 d G
H29 H -0.1535 0.6794 0.2677 0.121 Uiso 1 1 calc R
C30 C -0.0215(9) 0.6401(4) 0.3327(4) 0.112(4) Uani 1 1 d G
H30 H -0.0627 0.6304 0.3633 0.134 Uiso 1 1 calc R
C31 C 0.0946(9) 0.6252(3) 0.3442(3) 0.150(6) Uani 1 1 d G
H31 H 0.1310 0.6055 0.3825 0.180 Uiso 1 1 calc R
C32 C 0.1562(6) 0.6396(3) 0.2985(5) 0.114(4) Uani 1 1 d G
H32 H 0.2339 0.6296 0.3062 0.137 Uiso 1 1 calc R
C1 C 0.6336(8) 0.2871(3) 0.2964(3) 0.106(3) Uani 1 1 d GU
H1 H 0.6229 0.2576 0.3250 0.127 Uiso 1 1 calc R
C2 C 0.7433(7) 0.2983(3) 0.2880(3) 0.108(3) Uani 1 1 d GU
H2 H 0.8060 0.2763 0.3111 0.130 Uiso 1 1 calc R
C3 C 0.7593(6) 0.3423(4) 0.2453(4) 0.106(3) Uani 1 1 d GU
H3 H 0.8327 0.3498 0.2397 0.127 Uiso 1 1 calc R
C4 C 0.6656(8) 0.3751(3) 0.2109(3) 0.117(3) Uani 1 1 d GU
H4 H 0.6763 0.4046 0.1823 0.141 Uiso 1 1 calc R
C5 C 0.5559(7) 0.3639(3) 0.2193(3) 0.116(3) Uani 1 1 d GU
H5 H 0.4933 0.3859 0.1962 0.140 Uiso 1 1 calc R
C6 C 0.5399(6) 0.3199(4) 0.2620(4) 0.087(3) Uani 1 1 d GU
Pr1 Pr 0.11697(5) 0.80485(2) 0.03138(3) 0.06956(18) Uani 1 1 d .
Pr2 Pr 0.42027(5) 0.19556(2) 0.45059(3) 0.06934(18) Uani 1 1 d .
C7 C 0.4229(8) 0.3149(5) 0.2748(4) 0.076(3) Uani 1 1 d .
H7A H 0.3646 0.3218 0.2345 0.092 Uiso 1 1 calc R
H7B H 0.4124 0.2752 0.2896 0.092 Uiso 1 1 calc R
C8 C 0.4091(8) 0.3455(4) 0.3846(5) 0.058(3) Uani 1 1 d .
C9 C 0.3995(8) 0.3937(5) 0.4320(6) 0.059(3) Uani 1 1 d .
C10 C 0.3913(8) 0.3791(5) 0.4929(6) 0.070(3) Uani 1 1 d .
H10 H 0.3939 0.3393 0.5038 0.084 Uiso 1 1 calc R
C11 C 0.3794(10) 0.4192(5) 0.5399(6) 0.100(4) Uani 1 1 d .
H11 H 0.3722 0.4083 0.5812 0.120 Uiso 1 1 calc R
C12 C 0.3794(9) 0.4761(6) 0.5201(7) 0.092(4) Uani 1 1 d .
H12 H 0.3732 0.5050 0.5503 0.110 Uiso 1 1 calc R
C13 C 0.3874(9) 0.4945(5) 0.4609(6) 0.079(4) Uani 1 1 d .
H13 H 0.3863 0.5345 0.4510 0.095 Uiso 1 1 calc R
C14 C 0.3973(8) 0.4528(5) 0.4152(5) 0.057(3) Uani 1 1 d .
C15 C 0.3910(9) 0.5270(4) 0.3341(5) 0.088(4) Uani 1 1 d .
H15A H 0.4539 0.5509 0.3592 0.106 Uiso 1 1 calc R
H15B H 0.3190 0.5426 0.3404 0.106 Uiso 1 1 calc R
C16 C 0.3903(11) 0.5283(4) 0.2620(5) 0.100(4) Uani 1 1 d .
H16A H 0.4013 0.5683 0.2484 0.120 Uiso 1 1 calc R
H16B H 0.4522 0.5040 0.2541 0.120 Uiso 1 1 calc R
C17 C 0.2878(10) 0.4787(5) 0.1676(6) 0.107(4) Uani 1 1 d .
H17A H 0.3227 0.4401 0.1769 0.129 Uiso 1 1 calc R
H17B H 0.3352 0.5016 0.1454 0.129 Uiso 1 1 calc R
C18 C 0.1719(9) 0.4724(4) 0.1244(5) 0.090(3) Uani 1 1 d .
H18A H 0.1767 0.4494 0.0864 0.108 Uiso 1 1 calc R
H18B H 0.1239 0.4508 0.1474 0.108 Uiso 1 1 calc R
C19 C 0.0943(8) 0.5419(4) 0.0406(5) 0.054(3) Uani 1 1 d .
C20 C 0.0652(9) 0.5017(4) -0.0081(5) 0.069(3) Uani 1 1 d .
H20 H 0.0672 0.4620 0.0028 0.083 Uiso 1 1 calc R
C21 C 0.0332(10) 0.5170(5) -0.0721(5) 0.091(4) Uani 1 1 d .
H21 H 0.0129 0.4887 -0.1048 0.109 Uiso 1 1 calc R
C22 C 0.0318(11) 0.5790(6) -0.0877(5) 0.117(5) Uani 1 1 d .
H22 H 0.0117 0.5916 -0.1310 0.140 Uiso 1 1 calc R
C23 C 0.0607(10) 0.6187(4) -0.0375(5) 0.086(3) Uani 1 1 d .
H23 H 0.0576 0.6587 -0.0475 0.103 Uiso 1 1 calc R
C24 C 0.0924(10) 0.6029(5) 0.0240(5) 0.070(3) Uani 1 1 d .
C25 C 0.1183(9) 0.6516(4) 0.0741(5) 0.064(3) Uani 1 1 d .
C26 C 0.1567(10) 0.6824(4) 0.1878(5) 0.094(3) Uani 1 1 d .
H26A H 0.1303 0.7208 0.1700 0.112 Uiso 1 1 calc R
H26B H 0.2395 0.6850 0.2060 0.112 Uiso 1 1 calc R
C33 C 0.0603(10) 0.3860(6) 0.4043(6) 0.110(5) Uani 1 1 d .
H33 H 0.0418 0.3879 0.4446 0.132 Uiso 1 1 calc R
C34 C 0.0683(10) 0.4369(5) 0.3679(7) 0.110(4) Uani 1 1 d .
H34 H 0.0538 0.4734 0.3844 0.132 Uiso 1 1 calc R
C35 C 0.0964(11) 0.4350(7) 0.3093(6) 0.107(5) Uani 1 1 d .
H35 H 0.1076 0.4694 0.2876 0.129 Uiso 1 1 calc R
C36 C 0.1073(11) 0.3820(7) 0.2843(6) 0.112(4) Uani 1 1 d .
H36 H 0.1188 0.3794 0.2423 0.134 Uiso 1 1 calc R
C37 C 0.1020(8) 0.3323(5) 0.3181(5) 0.086(4) Uani 1 1 d .
H37 H 0.1131 0.2959 0.3004 0.103 Uiso 1 1 calc R
C38 C 0.0802(9) 0.3357(6) 0.3788(6) 0.086(4) Uani 1 1 d .
C39 C 0.0691(8) 0.2759(4) 0.4120(5) 0.077(3) Uani 1 1 d .
H39A H -0.0095 0.2617 0.3966 0.092 Uiso 1 1 calc R
H39B H 0.1197 0.2475 0.3989 0.092 Uiso 1 1 calc R
C40 C 0.1986(10) 0.2635(4) 0.5212(4) 0.057(3) Uani 1 1 d .
C41 C 0.2234(10) 0.2781(3) 0.5940(5) 0.067(3) Uani 1 1 d .
C42 C 0.3366(10) 0.2789(4) 0.6275(6) 0.090(4) Uani 1 1 d .
H42 H 0.3938 0.2690 0.6064 0.108 Uiso 1 1 calc R
C43 C 0.3666(12) 0.2948(7) 0.6942(6) 0.122(5) Uani 1 1 d .
H43 H 0.4437 0.2951 0.7175 0.147 Uiso 1 1 calc R
C44 C 0.2835(12) 0.3097(6) 0.7243(5) 0.102(4) Uani 1 1 d .
H44 H 0.3028 0.3228 0.7674 0.122 Uiso 1 1 calc R
C45 C 0.1690(11) 0.3052(6) 0.6900(6) 0.102(3) Uani 1 1 d .
H45 H 0.1119 0.3121 0.7120 0.122 Uiso 1 1 calc R
C46 C 0.1370(12) 0.2911(4) 0.6258(6) 0.074(3) Uani 1 1 d .
C47 C -0.0613(8) 0.3049(5) 0.6231(5) 0.084(3) Uani 1 1 d .
H47A H -0.0475 0.3445 0.6406 0.100 Uiso 1 1 calc R
H47B H -0.0642 0.2780 0.6584 0.100 Uiso 1 1 calc R
C48 C -0.1664(9) 0.3024(5) 0.5723(5) 0.097(3) Uani 1 1 d .
H48A H -0.1769 0.2627 0.5545 0.117 Uiso 1 1 calc R
H48B H -0.2311 0.3112 0.5909 0.117 Uiso 1 1 calc R
C49 C -0.2735(9) 0.3449(5) 0.4730(6) 0.088(3) Uani 1 1 d .
H49A H -0.3348 0.3544 0.4939 0.106 Uiso 1 1 calc R
H49B H -0.2898 0.3065 0.4524 0.106 Uiso 1 1 calc R
C50 C -0.2693(9) 0.3894(4) 0.4231(5) 0.082(3) Uani 1 1 d .
H50A H -0.1986 0.3855 0.4089 0.099 Uiso 1 1 calc R
H50B H -0.3343 0.3846 0.3854 0.099 Uiso 1 1 calc R
C51 C -0.2833(8) 0.4957(5) 0.4131(6) 0.076(3) Uani 1 1 d .
C52 C -0.2810(9) 0.4951(6) 0.3437(6) 0.105(4) Uani 1 1 d .
H52 H -0.2703 0.4598 0.3236 0.126 Uiso 1 1 calc R
C53 C -0.2948(11) 0.5471(8) 0.3086(7) 0.123(5) Uani 1 1 d .
H53 H -0.2913 0.5463 0.2650 0.148 Uiso 1 1 calc R
C54 C -0.3123(13) 0.5970(7) 0.3346(9) 0.138(6) Uani 1 1 d .
H54 H -0.3238 0.6316 0.3101 0.166 Uiso 1 1 calc R
C55 C -0.3136(10) 0.5972(5) 0.4000(7) 0.095(4) Uani 1 1 d .
H55 H -0.3252 0.6334 0.4180 0.114 Uiso 1 1 calc R
C56 C -0.2991(8) 0.5485(5) 0.4418(6) 0.076(3) Uani 1 1 d .
C57 C -0.3094(8) 0.5574(5) 0.5092(5) 0.069(3) Uani 1 1 d .
C58 C -0.3132(14) 0.5191(6) 0.6137(6) 0.167(7) Uani 1 1 d .
H58A H -0.3056 0.5602 0.6269 0.200 Uiso 1 1 calc R
H58B H -0.3909 0.5064 0.6132 0.200 Uiso 1 1 calc R
C59 C -0.2322(6) 0.4845(3) 0.6601(3) 0.146(4) Uani 1 1 d GU
C60 C -0.1217(7) 0.4936(3) 0.6995(3) 0.201(5) Uani 1 1 d GU
H60 H -0.0842 0.5292 0.6976 0.242 Uiso 1 1 calc R
C61 C -0.0674(7) 0.4495(4) 0.7418(3) 0.180(5) Uani 1 1 d GU
H61 H 0.0065 0.4555 0.7682 0.216 Uiso 1 1 calc R
C62 C -0.1236(7) 0.3962(3) 0.7447(3) 0.181(5) Uani 1 1 d GU
H62 H -0.0872 0.3667 0.7731 0.217 Uiso 1 1 calc R
C63 C -0.2340(7) 0.3871(3) 0.7053(3) 0.199(5) Uani 1 1 d GU
H63 H -0.2715 0.3515 0.7073 0.239 Uiso 1 1 calc R
C64 C -0.2883(6) 0.4313(3) 0.6630(3) 0.185(5) Uani 1 1 d GU
H64 H -0.3622 0.4252 0.6366 0.222 Uiso 1 1 calc R
C65 C 0.6494(6) 0.8334(3) 0.0119(3) 0.170(4) Uani 1 1 d GU
H65 H 0.6929 0.8008 0.0298 0.204 Uiso 1 1 calc R
C66 C 0.7031(6) 0.8876(3) 0.0099(3) 0.160(4) Uani 1 1 d GU
H66 H 0.7824 0.8911 0.0265 0.192 Uiso 1 1 calc R
C67 C 0.6380(7) 0.9364(3) -0.0168(3) 0.138(4) Uani 1 1 d GU
H67 H 0.6739 0.9726 -0.0181 0.166 Uiso 1 1 calc R
C68 C 0.5194(6) 0.9312(3) -0.0416(3) 0.166(4) Uani 1 1 d GU
H68 H 0.4759 0.9639 -0.0595 0.199 Uiso 1 1 calc R
C69 C 0.4658(6) 0.8771(3) -0.0396(2) 0.168(4) Uani 1 1 d GU
H69 H 0.3864 0.8735 -0.0562 0.201 Uiso 1 1 calc R
C70 C 0.5308(6) 0.8282(3) -0.0129(2) 0.137(4) Uani 1 1 d GU
C71 C 0.4608(13) 0.7737(6) -0.0049(7) 0.167(4) Uani 1 1 d U
H71A H 0.4164 0.7812 0.0270 0.200 Uiso 1 1 calc R
H71B H 0.5120 0.7407 0.0104 0.200 Uiso 1 1 calc R
C72 C 0.2708(13) 0.7540(5) -0.0854(7) 0.095(4) Uani 1 1 d .
C73 C 0.2149(12) 0.7195(4) -0.1468(5) 0.073(3) Uani 1 1 d .
C74 C 0.0945(14) 0.7196(5) -0.1681(7) 0.109(5) Uani 1 1 d .
H74 H 0.0508 0.7434 -0.1476 0.131 Uiso 1 1 calc R
C75 C 0.0400(13) 0.6833(9) -0.2212(9) 0.147(8) Uani 1 1 d .
H75 H -0.0400 0.6806 -0.2342 0.177 Uiso 1 1 calc R
C76 C 0.1031(17) 0.6544(8) -0.2508(8) 0.143(7) Uani 1 1 d .
H76 H 0.0658 0.6323 -0.2871 0.172 Uiso 1 1 calc R
C77 C 0.2109(15) 0.6533(5) -0.2351(6) 0.108(4) Uani 1 1 d .
H77 H 0.2498 0.6302 -0.2591 0.129 Uiso 1 1 calc R
C78 C 0.2753(12) 0.6867(5) -0.1811(5) 0.080(3) Uani 1 1 d .
C79 C 0.4570(14) 0.6511(6) -0.1929(7) 0.137(6) Uani 1 1 d .
H79A H 0.4332 0.6563 -0.2400 0.165 Uiso 1 1 calc R
H79B H 0.4450 0.6101 -0.1831 0.165 Uiso 1 1 calc R
C80 C 0.5812(13) 0.6665(6) -0.1686(7) 0.142(6) Uani 1 1 d .
H80A H 0.6269 0.6457 -0.1936 0.171 Uiso 1 1 calc R
H80B H 0.5925 0.7085 -0.1728 0.171 Uiso 1 1 calc R
C81 C 0.7325(11) 0.6660(5) -0.0733(7) 0.114(5) Uani 1 1 d .
H81A H 0.7394 0.7087 -0.0736 0.137 Uiso 1 1 calc R
H81B H 0.7820 0.6496 -0.0989 0.137 Uiso 1 1 calc R
C82 C 0.7674(10) 0.6444(5) -0.0068(7) 0.109(4) Uani 1 1 d .
H82A H 0.8439 0.6589 0.0143 0.130 Uiso 1 1 calc R
H82B H 0.7141 0.6581 0.0179 0.130 Uiso 1 1 calc R
C83 C 0.8037(8) 0.5484(4) 0.0460(5) 0.061(3) Uani 1 1 d .
C84 C 0.8105(8) 0.4863(4) 0.0415(5) 0.064(3) Uani 1 1 d .
C85 C 0.8417(8) 0.4531(4) 0.0955(5) 0.076(3) Uani 1 1 d .
H85 H 0.8421 0.4123 0.0916 0.091 Uiso 1 1 calc R
C86 C 0.8735(9) 0.4789(5) 0.1575(6) 0.089(3) Uani 1 1 d .
H86 H 0.9012 0.4561 0.1947 0.106 Uiso 1 1 calc R
C87 C 0.8626(10) 0.5390(6) 0.1619(5) 0.092(4) Uani 1 1 d .
H87 H 0.8771 0.5565 0.2030 0.110 Uiso 1 1 calc R
C88 C 0.8308(10) 0.5738(5) 0.1070(7) 0.098(4) Uani 1 1 d .
H88 H 0.8277 0.6145 0.1112 0.118 Uiso 1 1 calc R
C89 C 0.7764(9) 0.4562(5) -0.0265(5) 0.066(3) Uani 1 1 d .
C90 C 0.7009(14) 0.4605(5) -0.1437(6) 0.147(6) Uani 1 1 d .
H90A H 0.7220 0.4191 -0.1416 0.176 Uiso 1 1 calc R
H90B H 0.7469 0.4808 -0.1688 0.176 Uiso 1 1 calc R
C91 C 0.5798(16) 0.4665(7) -0.1764(9) 0.139(4) Uani 1 1 d U
C92 C 0.5407(15) 0.4950(6) -0.2377(8) 0.160(4) Uani 1 1 d U
H92 H 0.5943 0.5099 -0.2587 0.192 Uiso 1 1 calc R
C93 C 0.4222(17) 0.5011(7) -0.2672(8) 0.170(5) Uani 1 1 d U
H93 H 0.3980 0.5210 -0.3068 0.204 Uiso 1 1 calc R
C94 C 0.3498(15) 0.4799(7) -0.2402(9) 0.175(5) Uani 1 1 d U
H94 H 0.2713 0.4828 -0.2601 0.211 Uiso 1 1 calc R
C95 C 0.3895(16) 0.4503(7) -0.1772(9) 0.184(5) Uani 1 1 d U
H95 H 0.3374 0.4326 -0.1569 0.221 Uiso 1 1 calc R
C96 C 0.5046(16) 0.4494(6) -0.1488(8) 0.167(5) Uani 1 1 d U
H96 H 0.5289 0.4353 -0.1062 0.201 Uiso 1 1 calc R
N1 N 0.4084(6) 0.3559(3) 0.3229(4) 0.062(2) Uani 1 1 d .
H1A H 0.3978 0.3920 0.3103 0.075 Uiso 1 1 calc R
N2 N 0.1349(8) 0.6406(3) 0.1353(4) 0.082(3) Uani 1 1 d .
H2A H 0.1327 0.6041 0.1460 0.098 Uiso 1 1 calc R
N3 N 0.0980(7) 0.2792(3) 0.4836(4) 0.078(3) Uani 1 1 d .
H3A H 0.0463 0.2920 0.5021 0.094 Uiso 1 1 calc R
N4 N -0.2952(8) 0.5135(4) 0.5485(4) 0.104(3) Uani 1 1 d .
H4A H -0.2746 0.4800 0.5359 0.125 Uiso 1 1 calc R
N5 N 0.3789(11) 0.7591(6) -0.0722(6) 0.174(6) Uani 1 1 d .
H5A H 0.4108 0.7538 -0.1041 0.209 Uiso 1 1 calc R
N6 N 0.7259(8) 0.4845(4) -0.0782(4) 0.097(3) Uani 1 1 d .
H6 H 0.7054 0.5203 -0.0737 0.116 Uiso 1 1 calc R
N7 N -0.0932(11) 0.8116(5) -0.0849(5) 0.097(3) Uani 1 1 d .
N8 N -0.0531(11) 0.8306(6) 0.1121(6) 0.107(4) Uani 1 1 d .
N9 N 0.3131(15) 0.7972(8) 0.1460(9) 0.168(10) Uani 1 1 d .
N10 N 0.2869(11) 0.1680(5) 0.3127(6) 0.103(4) Uani 1 1 d .
N11 N 0.6309(10) 0.1456(6) 0.4184(6) 0.113(4) Uani 1 1 d .
N12 N 0.5749(11) 0.2134(6) 0.5855(7) 0.119(5) Uani 1 1 d .
O1 O 0.4181(5) 0.2919(3) 0.4047(3) 0.0720(19) Uani 1 1 d .
O2 O 0.4052(6) 0.4675(3) 0.3548(3) 0.075(2) Uani 1 1 d .
O3 O 0.2854(7) 0.5070(4) 0.2274(4) 0.110(3) Uani 1 1 d .
O4 O 0.1200(7) 0.5261(3) 0.1037(3) 0.103(3) Uani 1 1 d .
O5 O 0.1277(6) 0.7037(3) 0.0557(3) 0.089(2) Uani 1 1 d .
O6 O 0.2742(6) 0.2390(3) 0.4982(3) 0.074(2) Uani 1 1 d .
O7 O 0.0264(6) 0.2876(3) 0.5916(3) 0.087(2) Uani 1 1 d .
O8 O -0.1655(6) 0.3430(3) 0.5210(4) 0.080(2) Uani 1 1 d .
O9 O -0.2739(6) 0.4454(3) 0.4523(3) 0.082(2) Uani 1 1 d .
O10 O -0.3302(6) 0.6083(4) 0.5258(3) 0.089(2) Uani 1 1 d .
O11 O 0.2122(8) 0.7780(3) -0.0513(4) 0.112(3) Uani 1 1 d .
O12 O 0.3913(7) 0.6874(4) -0.1628(3) 0.099(2) Uani 1 1 d .
O13 O 0.6149(7) 0.6492(3) -0.1012(4) 0.093(2) Uani 1 1 d .
O14 O 0.7679(6) 0.5814(3) -0.0086(4) 0.088(2) Uani 1 1 d .
O15 O 0.8022(6) 0.4008(3) -0.0261(3) 0.083(2) Uani 1 1 d .
O16 O -0.0619(7) 0.7638(3) -0.0516(4) 0.090(2) Uani 1 1 d .
O17 O -0.1714(8) 0.8127(4) -0.1299(4) 0.136(3) Uani 1 1 d .
O18 O -0.0252(7) 0.8539(3) -0.0647(4) 0.098(3) Uani 1 1 d .
O19 O -0.0339(8) 0.7781(4) 0.0933(4) 0.104(3) Uani 1 1 d .
O20 O -0.1166(9) 0.8398(4) 0.1480(5) 0.134(4) Uani 1 1 d .
O21 O -0.0061(7) 0.8716(3) 0.0850(4) 0.101(3) Uani 1 1 d .
O22 O 0.2137(9) 0.8170(4) 0.1510(5) 0.115(4) Uani 1 1 d .
O23 O 0.3905(9) 0.7944(6) 0.1975(6) 0.231(6) Uani 1 1 d .
O24 O 0.3246(12) 0.7882(7) 0.0922(5) 0.158(5) Uani 1 1 d .
O25 O 0.2393(6) 0.1872(4) 0.3568(4) 0.090(2) Uani 1 1 d .
O26 O 0.2318(8) 0.1541(5) 0.2587(4) 0.159(5) Uani 1 1 d .
O27 O 0.3953(7) 0.1654(3) 0.3319(4) 0.103(3) Uani 1 1 d .
O28 O 0.6141(6) 0.1998(4) 0.4238(4) 0.106(2) Uani 1 1 d .
O29 O 0.7044(10) 0.1237(5) 0.3950(6) 0.191(6) Uani 1 1 d .
O30 O 0.5569(8) 0.1138(3) 0.4343(4) 0.117(3) Uani 1 1 d .
O31 O 0.5502(6) 0.2536(4) 0.5440(4) 0.092(2) Uani 1 1 d .
O32 O 0.6293(8) 0.2234(5) 0.6402(5) 0.162(5) Uani 1 1 d .
O33 O 0.5328(8) 0.1630(5) 0.5656(5) 0.123(4) 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
C28 C27 C32 120.0 . .
C28 C27 C26 115.7(9) . .
C32 C27 C26 124.2(9) . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C31 120.0 . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 H32 120.0 . .
C27 C32 H32 120.0 . .
C2 C1 C6 120.0 . .
C2 C1 H1 120.0 . .
C6 C1 H1 120.0 . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 C7 117.3(8) . .
C1 C6 C7 122.3(8) . .
O5 Pr1 O11 84.2(2) . .
O5 Pr1 O15 153.8(2) . 2_655
O11 Pr1 O15 85.8(2) . 2_655
O5 Pr1 O22 84.4(3) . .
O11 Pr1 O22 125.2(3) . .
O15 Pr1 O22 81.8(3) 2_655 .
O5 Pr1 O24 75.5(4) . .
O11 Pr1 O24 75.2(3) . .
O15 Pr1 O24 78.6(4) 2_655 .
O22 Pr1 O24 50.0(4) . .
O5 Pr1 O19 70.3(3) . .
O11 Pr1 O19 147.2(3) . .
O15 Pr1 O19 125.8(3) 2_655 .
O22 Pr1 O19 73.8(3) . .
O24 Pr1 O19 115.9(3) . .
O5 Pr1 O18 126.1(2) . .
O11 Pr1 O18 82.9(3) . .
O15 Pr1 O18 76.4(2) 2_655 .
O22 Pr1 O18 142.9(3) . .
O24 Pr1 O18 147.7(3) . .
O19 Pr1 O18 95.3(3) . .
O5 Pr1 O21 119.2(3) . .
O11 Pr1 O21 154.7(3) . .
O15 Pr1 O21 76.5(3) 2_655 .
O22 Pr1 O21 70.4(3) . .
O24 Pr1 O21 117.7(4) . .
O19 Pr1 O21 50.0(3) . .
O18 Pr1 O21 75.5(3) . .
O5 Pr1 O16 77.7(2) . .
O11 Pr1 O16 83.0(3) . .
O15 Pr1 O16 125.0(2) 2_655 .
O22 Pr1 O16 144.8(3) . .
O24 Pr1 O16 146.8(4) . .
O19 Pr1 O16 71.8(3) . .
O18 Pr1 O16 48.9(2) . .
O21 Pr1 O16 92.4(3) . .
O10 Pr2 O1 153.1(2) 2_546 .
O10 Pr2 O6 80.8(3) 2_546 .
O1 Pr2 O6 82.0(2) . .
O10 Pr2 O28 124.8(3) 2_546 .
O1 Pr2 O28 78.0(2) . .
O6 Pr2 O28 150.8(2) . .
O10 Pr2 O27 92.0(2) 2_546 .
O1 Pr2 O27 81.9(2) . .
O6 Pr2 O27 126.6(2) . .
O28 Pr2 O27 71.2(3) . .
O10 Pr2 O25 76.0(3) 2_546 .
O1 Pr2 O25 80.3(2) . .
O6 Pr2 O25 78.0(2) . .
O28 Pr2 O25 118.7(3) . .
O27 Pr2 O25 49.2(2) . .
O10 Pr2 O30 76.1(3) 2_546 .
O1 Pr2 O30 123.6(3) . .
O6 Pr2 O30 154.3(3) . .
O28 Pr2 O30 48.9(3) . .
O27 Pr2 O30 66.1(3) . .
O25 Pr2 O30 106.9(3) . .
O10 Pr2 O31 119.4(2) 2_546 .
O1 Pr2 O31 77.5(2) . .
O6 Pr2 O31 80.5(2) . .
O28 Pr2 O31 74.7(2) . .
O27 Pr2 O31 143.1(2) . .
O25 Pr2 O31 150.9(3) . .
O30 Pr2 O31 101.0(3) . .
O10 Pr2 O33 73.8(3) 2_546 .
O1 Pr2 O33 126.5(3) . .
O6 Pr2 O33 89.4(3) . .
O28 Pr2 O33 85.8(3) . .
O27 Pr2 O33 139.3(3) . .
O25 Pr2 O33 148.7(3) . .
O30 Pr2 O33 73.4(3) . .
O31 Pr2 O33 49.0(3) . .
N1 C7 C6 111.4(8) . .
N1 C7 H7A 109.3 . .
C6 C7 H7A 109.3 . .
N1 C7 H7B 109.3 . .
C6 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
O1 C8 N1 118.3(9) . .
O1 C8 C9 118.9(9) . .
N1 C8 C9 122.7(9) . .
C10 C9 C14 118.6(10) . .
C10 C9 C8 119.2(10) . .
C14 C9 C8 122.2(10) . .
C9 C10 C11 124.4(11) . .
C9 C10 H10 117.8 . .
C11 C10 H10 117.8 . .
C12 C11 C10 113.6(11) . .
C12 C11 H11 123.2 . .
C10 C11 H11 123.2 . .
C13 C12 C11 126.0(11) . .
C13 C12 H12 117.0 . .
C11 C12 H12 117.0 . .
C12 C13 C14 118.4(11) . .
C12 C13 H13 120.8 . .
C14 C13 H13 120.8 . .
O2 C14 C13 122.1(10) . .
O2 C14 C9 118.8(10) . .
C13 C14 C9 119.1(10) . .
O2 C15 C16 107.3(8) . .
O2 C15 H15A 110.3 . .
C16 C15 H15A 110.3 . .
O2 C15 H15B 110.3 . .
C16 C15 H15B 110.3 . .
H15A C15 H15B 108.5 . .
O3 C16 C15 107.5(10) . .
O3 C16 H16A 110.2 . .
C15 C16 H16A 110.2 . .
O3 C16 H16B 110.2 . .
C15 C16 H16B 110.2 . .
H16A C16 H16B 108.5 . .
O3 C17 C18 111.8(10) . .
O3 C17 H17A 109.3 . .
C18 C17 H17A 109.3 . .
O3 C17 H17B 109.3 . .
C18 C17 H17B 109.3 . .
H17A C17 H17B 107.9 . .
O4 C18 C17 112.9(8) . .
O4 C18 H18A 109.0 . .
C17 C18 H18A 109.0 . .
O4 C18 H18B 109.0 . .
C17 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
O4 C19 C20 121.9(9) . .
O4 C19 C24 119.3(9) . .
C20 C19 C24 118.8(9) . .
C21 C20 C19 122.7(10) . .
C21 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
C20 C21 C22 117.5(10) . .
C20 C21 H21 121.3 . .
C22 C21 H21 121.3 . .
C23 C22 C21 118.6(10) . .
C23 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
C24 C23 C22 122.9(10) . .
C24 C23 H23 118.6 . .
C22 C23 H23 118.6 . .
C23 C24 C19 119.5(10) . .
C23 C24 C25 116.9(10) . .
C19 C24 C25 123.5(9) . .
O5 C25 N2 119.4(10) . .
O5 C25 C24 119.5(9) . .
N2 C25 C24 121.1(9) . .
N2 C26 C27 115.1(7) . .
N2 C26 H26A 108.5 . .
C27 C26 H26A 108.5 . .
N2 C26 H26B 108.5 . .
C27 C26 H26B 108.5 . .
H26A C26 H26B 107.5 . .
C38 C33 C34 116.7(12) . .
C38 C33 H33 121.7 . .
C34 C33 H33 121.7 . .
C35 C34 C33 122.4(12) . .
C35 C34 H34 118.8 . .
C33 C34 H34 118.8 . .
C36 C35 C34 117.4(13) . .
C36 C35 H35 121.3 . .
C34 C35 H35 121.3 . .
C35 C36 C37 121.6(13) . .
C35 C36 H36 119.2 . .
C37 C36 H36 119.2 . .
C36 C37 C38 119.6(12) . .
C36 C37 H37 120.2 . .
C38 C37 H37 120.2 . .
C33 C38 C37 121.9(11) . .
C33 C38 C39 122.2(13) . .
C37 C38 C39 115.6(13) . .
N3 C39 C38 113.4(8) . .
N3 C39 H39A 108.9 . .
C38 C39 H39A 108.9 . .
N3 C39 H39B 108.9 . .
C38 C39 H39B 108.9 . .
H39A C39 H39B 107.7 . .
O6 C40 N3 121.7(9) . .
O6 C40 C41 120.3(10) . .
N3 C40 C41 118.0(10) . .
C42 C41 C46 120.5(11) . .
C42 C41 C40 116.4(12) . .
C46 C41 C40 123.1(10) . .
C41 C42 C43 119.6(11) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
C44 C43 C42 119.9(12) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C45 119.1(12) . .
C43 C44 H44 120.5 . .
C45 C44 H44 120.5 . .
C46 C45 C44 122.6(12) . .
C46 C45 H45 118.7 . .
C44 C45 H45 118.7 . .
O7 C46 C45 123.3(11) . .
O7 C46 C41 118.5(10) . .
C45 C46 C41 118.2(12) . .
O7 C47 C48 104.6(8) . .
O7 C47 H47A 110.8 . .
C48 C47 H47A 110.8 . .
O7 C47 H47B 110.8 . .
C48 C47 H47B 110.8 . .
H47A C47 H47B 108.9 . .
O8 C48 C47 111.7(10) . .
O8 C48 H48A 109.3 . .
C47 C48 H48A 109.3 . .
O8 C48 H48B 109.3 . .
C47 C48 H48B 109.3 . .
H48A C48 H48B 107.9 . .
O8 C49 C50 110.0(9) . .
O8 C49 H49A 109.7 . .
C50 C49 H49A 109.7 . .
O8 C49 H49B 109.7 . .
C50 C49 H49B 109.7 . .
H49A C49 H49B 108.2 . .
O9 C50 C49 107.2(8) . .
O9 C50 H50A 110.3 . .
C49 C50 H50A 110.3 . .
O9 C50 H50B 110.3 . .
C49 C50 H50B 110.3 . .
H50A C50 H50B 108.5 . .
C56 C51 O9 116.8(11) . .
C56 C51 C52 119.0(11) . .
O9 C51 C52 124.2(10) . .
C53 C52 C51 119.8(11) . .
C53 C52 H52 120.1 . .
C51 C52 H52 120.1 . .
C54 C53 C52 121.9(16) . .
C54 C53 H53 119.1 . .
C52 C53 H53 119.1 . .
C53 C54 C55 117.8(16) . .
C53 C54 H54 121.1 . .
C55 C54 H54 121.1 . .
C54 C55 C56 126.6(12) . .
C54 C55 H55 116.7 . .
C56 C55 H55 116.7 . .
C51 C56 C55 114.8(11) . .
C51 C56 C57 126.7(12) . .
C55 C56 C57 118.3(11) . .
O10 C57 N4 122.8(11) . .
O10 C57 C56 117.9(11) . .
N4 C57 C56 119.3(11) . .
C59 C58 N4 111.5(9) . .
C59 C58 H58A 109.3 . .
N4 C58 H58A 109.3 . .
C59 C58 H58B 109.3 . .
N4 C58 H58B 109.3 . .
H58A C58 H58B 108.0 . .
C60 C59 C64 120.0 . .
C60 C59 C58 135.3(8) . .
C64 C59 C58 104.7(8) . .
C59 C60 C61 120.0 . .
C59 C60 H60 120.0 . .
C61 C60 H60 120.0 . .
C62 C61 C60 120.0 . .
C62 C61 H61 120.0 . .
C60 C61 H61 120.0 . .
C61 C62 C63 120.0 . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C62 C63 C64 120.0 . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C63 C64 C59 120.0 . .
C63 C64 H64 120.0 . .
C59 C64 H64 120.0 . .
C66 C65 C70 120.0 . .
C66 C65 H65 120.0 . .
C70 C65 H65 120.0 . .
C65 C66 C67 120.0 . .
C65 C66 H66 120.0 . .
C67 C66 H66 120.0 . .
C68 C67 C66 120.0 . .
C68 C67 H67 120.0 . .
C66 C67 H67 120.0 . .
C67 C68 C69 120.0 . .
C67 C68 H68 120.0 . .
C69 C68 H68 120.0 . .
C70 C69 C68 120.0 . .
C70 C69 H69 120.0 . .
C68 C69 H69 120.0 . .
C69 C70 C65 120.0 . .
C69 C70 C71 115.1(7) . .
C65 C70 C71 124.4(7) . .
C70 C71 N5 108.1(10) . .
C70 C71 H71A 110.1 . .
N5 C71 H71A 110.1 . .
C70 C71 H71B 110.1 . .
N5 C71 H71B 110.1 . .
H71A C71 H71B 108.4 . .
O11 C72 N5 121.8(14) . .
O11 C72 C73 121.6(13) . .
N5 C72 C73 116.6(14) . .
C78 C73 C74 118.0(12) . .
C78 C73 C72 123.6(13) . .
C74 C73 C72 118.4(14) . .
C73 C74 C75 119.4(14) . .
C73 C74 H74 120.3 . .
C75 C74 H74 120.3 . .
C76 C75 C74 118.4(18) . .
C76 C75 H75 120.8 . .
C74 C75 H75 120.8 . .
C77 C76 C75 125(2) . .
C77 C76 H76 117.4 . .
C75 C76 H76 117.4 . .
C76 C77 C78 121.3(16) . .
C76 C77 H77 119.3 . .
C78 C77 H77 119.3 . .
O12 C78 C73 119.1(12) . .
O12 C78 C77 123.4(14) . .
C73 C78 C77 117.5(13) . .
O12 C79 C80 109.4(13) . .
O12 C79 H79A 109.8 . .
C80 C79 H79A 109.8 . .
O12 C79 H79B 109.8 . .
C80 C79 H79B 109.8 . .
H79A C79 H79B 108.2 . .
O13 C80 C79 106.8(11) . .
O13 C80 H80A 110.4 . .
C79 C80 H80A 110.4 . .
O13 C80 H80B 110.4 . .
C79 C80 H80B 110.4 . .
H80A C80 H80B 108.6 . .
O13 C81 C82 109.0(10) . .
O13 C81 H81A 109.9 . .
C82 C81 H81A 109.9 . .
O13 C81 H81B 109.9 . .
C82 C81 H81B 109.9 . .
H81A C81 H81B 108.3 . .
O14 C82 C81 108.5(10) . .
O14 C82 H82A 110.0 . .
C81 C82 H82A 110.0 . .
O14 C82 H82B 110.0 . .
C81 C82 H82B 110.0 . .
H82A C82 H82B 108.4 . .
O14 C83 C88 121.2(9) . .
O14 C83 C84 120.3(9) . .
C88 C83 C84 118.5(10) . .
C85 C84 C83 120.7(10) . .
C85 C84 C89 119.5(9) . .
C83 C84 C89 119.7(9) . .
C84 C85 C86 121.0(10) . .
C84 C85 H85 119.5 . .
C86 C85 H85 119.5 . .
C87 C86 C85 118.0(10) . .
C87 C86 H86 121.0 . .
C85 C86 H86 121.0 . .
C88 C87 C86 121.6(11) . .
C88 C87 H87 119.2 . .
C86 C87 H87 119.2 . .
C83 C88 C87 120.0(10) . .
C83 C88 H88 120.0 . .
C87 C88 H88 120.0 . .
N6 C89 O15 123.6(9) . .
N6 C89 C84 121.8(9) . .
O15 C89 C84 114.6(9) . .
N6 C90 C91 111.3(12) . .
N6 C90 H90A 109.4 . .
C91 C90 H90A 109.4 . .
N6 C90 H90B 109.4 . .
C91 C90 H90B 109.4 . .
H90A C90 H90B 108.0 . .
C96 C91 C92 117(2) . .
C96 C91 C90 120.0(19) . .
C92 C91 C90 122.8(17) . .
C93 C92 C91 121.2(17) . .
C93 C92 H92 119.4 . .
C91 C92 H92 119.4 . .
C94 C93 C92 119.9(19) . .
C94 C93 H93 120.0 . .
C92 C93 H93 120.0 . .
C93 C94 C95 119.2(18) . .
C93 C94 H94 120.4 . .
C95 C94 H94 120.4 . .
C96 C95 C94 118.3(17) . .
C96 C95 H95 120.9 . .
C94 C95 H95 120.9 . .
C91 C96 C95 124(2) . .
C91 C96 H96 118.0 . .
C95 C96 H96 118.0 . .
C8 N1 C7 127.9(8) . .
C8 N1 H1A 116.1 . .
C7 N1 H1A 116.1 . .
C25 N2 C26 127.1(8) . .
C25 N2 H2A 116.5 . .
C26 N2 H2A 116.5 . .
C40 N3 C39 123.7(8) . .
C40 N3 H3A 118.2 . .
C39 N3 H3A 118.2 . .
C57 N4 C58 121.2(9) . .
C57 N4 H4A 119.4 . .
C58 N4 H4A 119.4 . .
C72 N5 C71 127.2(13) . .
C72 N5 H5A 116.4 . .
C71 N5 H5A 116.4 . .
C89 N6 C90 124.5(9) . .
C89 N6 H6 117.8 . .
C90 N6 H6 117.8 . .
O17 N7 O18 125.7(12) . .
O17 N7 O16 122.0(13) . .
O18 N7 O16 112.2(10) . .
O20 N8 O21 124.1(14) . .
O20 N8 O19 122.2(13) . .
O21 N8 O19 113.4(13) . .
O24 N9 O23 126(2) . .
O24 N9 O22 117.5(19) . .
O23 N9 O22 116(2) . .
O26 N10 O27 124.6(12) . .
O26 N10 O25 122.4(12) . .
O27 N10 O25 113.0(11) . .
O29 N11 O30 120.2(14) . .
O29 N11 O28 125.9(12) . .
O30 N11 O28 113.6(12) . .
O32 N12 O31 120.9(15) . .
O32 N12 O33 124.2(13) . .
O31 N12 O33 114.8(13) . .
C8 O1 Pr2 173.0(6) . .
C14 O2 C15 119.9(8) . .
C16 O3 C17 114.3(9) . .
C19 O4 C18 121.5(8) . .
C25 O5 Pr1 169.0(6) . .
C40 O6 Pr2 177.3(6) . .
C46 O7 C47 118.3(8) . .
C48 O8 C49 112.4(8) . .
C51 O9 C50 118.8(8) . .
C57 O10 Pr2 164.9(7) . 2_556
C72 O11 Pr1 166.2(8) . .
C78 O12 C79 121.4(11) . .
C80 O13 C81 109.9(10) . .
C83 O14 C82 122.3(9) . .
C89 O15 Pr1 168.8(6) . 2_645
N7 O16 Pr1 98.4(7) . .
N7 O18 Pr1 100.5(7) . .
N8 O19 Pr1 98.0(8) . .
N8 O21 Pr1 97.5(8) . .
N9 O22 Pr1 94.7(11) . .
N9 O24 Pr1 97.2(14) . .
N10 O25 Pr2 98.2(7) . .
N10 O27 Pr2 99.4(7) . .
N11 O28 Pr2 99.3(7) . .
N11 O30 Pr2 97.8(8) . .
N12 O31 Pr2 99.0(9) . .
N12 O33 Pr2 97.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C27 C28 1.3900 .
C27 C32 1.3900 .
C27 C26 1.470(10) .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 C31 1.3900 .
C30 H30 0.9300 .
C31 C32 1.3900 .
C31 H31 0.9300 .
C32 H32 0.9300 .
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 H1 0.9300 .
C2 C3 1.3900 .
C2 H2 0.9300 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C7 1.494(10) .
Pr1 O5 2.347(7) .
Pr1 O11 2.385(9) .
Pr1 O15 2.395(7) 2_655
Pr1 O22 2.514(10) .
Pr1 O24 2.525(13) .
Pr1 O19 2.548(8) .
Pr1 O18 2.554(7) .
Pr1 O21 2.562(8) .
Pr1 O16 2.577(7) .
Pr2 O10 2.365(8) 2_546
Pr2 O1 2.388(6) .
Pr2 O6 2.430(7) .
Pr2 O28 2.521(6) .
Pr2 O27 2.539(8) .
Pr2 O25 2.550(7) .
Pr2 O30 2.551(7) .
Pr2 O31 2.551(7) .
Pr2 O33 2.571(10) .
C7 N1 1.419(10) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 O1 1.282(9) .
C8 N1 1.320(10) .
C8 C9 1.505(13) .
C9 C10 1.353(13) .
C9 C14 1.384(12) .
C10 C11 1.377(12) .
C10 H10 0.9300 .
C11 C12 1.357(13) .
C11 H11 0.9300 .
C12 C13 1.341(13) .
C12 H12 0.9300 .
C13 C14 1.377(12) .
C13 H13 0.9300 .
C14 O2 1.343(10) .
C15 O2 1.416(10) .
C15 C16 1.518(12) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 O3 1.372(11) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 O3 1.423(11) .
C17 C18 1.464(12) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 O4 1.389(10) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O4 1.336(10) .
C19 C20 1.353(11) .
C19 C24 1.425(12) .
C20 C21 1.353(12) .
C20 H20 0.9300 .
C21 C22 1.441(13) .
C21 H21 0.9300 .
C22 C23 1.367(13) .
C22 H22 0.9300 .
C23 C24 1.307(12) .
C23 H23 0.9300 .
C24 C25 1.505(13) .
C25 O5 1.258(10) .
C25 N2 1.280(10) .
C26 N2 1.432(10) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C33 C38 1.308(13) .
C33 C34 1.404(14) .
C33 H33 0.9300 .
C34 C35 1.358(14) .
C34 H34 0.9300 .
C35 C36 1.333(14) .
C35 H35 0.9300 .
C36 C37 1.343(13) .
C36 H36 0.9300 .
C37 C38 1.370(13) .
C37 H37 0.9300 .
C38 C39 1.547(12) .
C39 N3 1.463(10) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 O6 1.256(10) .
C40 N3 1.314(10) .
C40 C41 1.525(12) .
C41 C42 1.363(13) .
C41 C46 1.395(12) .
C42 C43 1.409(14) .
C42 H42 0.9300 .
C43 C44 1.348(14) .
C43 H43 0.9300 .
C44 C45 1.384(13) .
C44 H44 0.9300 .
C45 C46 1.350(13) .
C45 H45 0.9300 .
C46 O7 1.342(12) .
C47 O7 1.429(9) .
C47 C48 1.435(11) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 O8 1.424(11) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 O8 1.430(11) .
C49 C50 1.467(11) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 O9 1.418(9) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C56 1.376(12) .
C51 O9 1.396(11) .
C51 C52 1.470(14) .
C52 C53 1.379(14) .
C52 H52 0.9300 .
C53 C54 1.299(16) .
C53 H53 0.9300 .
C54 C55 1.382(16) .
C54 H54 0.9300 .
C55 C56 1.396(13) .
C55 H55 0.9300 .
C56 C57 1.469(13) .
C57 O10 1.248(11) .
C57 N4 1.281(11) .
C58 C59 1.428(11) .
C58 N4 1.449(12) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.3900 .
C59 C64 1.3900 .
C60 C61 1.3900 .
C60 H60 0.9300 .
C61 C62 1.3900 .
C61 H61 0.9300 .
C62 C63 1.3900 .
C62 H62 0.9300 .
C63 C64 1.3900 .
C63 H63 0.9300 .
C64 H64 0.9300 .
C65 C66 1.3900 .
C65 C70 1.3900 .
C65 H65 0.9300 .
C66 C67 1.3900 .
C66 H66 0.9300 .
C67 C68 1.3900 .
C67 H67 0.9300 .
C68 C69 1.3900 .
C68 H68 0.9300 .
C69 C70 1.3900 .
C69 H69 0.9300 .
C70 C71 1.526(13) .
C71 N5 1.547(16) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 O11 1.248(13) .
C72 N5 1.258(14) .
C72 C73 1.517(15) .
C73 C78 1.364(13) .
C73 C74 1.397(15) .
C74 C75 1.410(18) .
C74 H74 0.9300 .
C75 C76 1.275(19) .
C75 H75 0.9300 .
C76 C77 1.249(17) .
C76 H76 0.9300 .
C77 C78 1.423(15) .
C77 H77 0.9300 .
C78 O12 1.345(12) .
C79 O12 1.394(12) .
C79 C80 1.487(16) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 O13 1.432(13) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81 O13 1.435(12) .
C81 C82 1.445(14) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 O14 1.429(11) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C83 O14 1.350(10) .
C83 C88 1.371(12) .
C83 C84 1.415(11) .
C84 C85 1.337(11) .
C84 C89 1.547(12) .
C85 C86 1.396(12) .
C85 H85 0.9300 .
C86 C87 1.374(13) .
C86 H86 0.9300 .
C87 C88 1.374(13) .
C87 H87 0.9300 .
C88 H88 0.9300 .
C89 N6 1.281(11) .
C89 O15 1.292(10) .
C90 N6 1.444(12) .
C90 C91 1.448(18) .
C90 H90A 0.9700 .
C90 H90B 0.9700 .
C91 C96 1.248(18) .
C91 C92 1.416(17) .
C92 C93 1.406(17) .
C92 H92 0.9300 .
C93 C94 1.246(18) .
C93 H93 0.9300 .
C94 C95 1.459(18) .
C94 H94 0.9300 .
C95 C96 1.358(18) .
C95 H95 0.9300 .
C96 H96 0.9300 .
N1 H1A 0.8600 .
N2 H2A 0.8600 .
N3 H3A 0.8600 .
N4 H4A 0.8600 .
N5 H5A 0.8600 .
N6 H6 0.8600 .
N7 O17 1.155(10) .
N7 O18 1.261(12) .
N7 O16 1.295(10) .
N8 O20 1.217(12) .
N8 O21 1.289(12) .
N8 O19 1.294(12) .
N9 O24 1.193(19) .
N9 O23 1.242(17) .
N9 O22 1.300(19) .
N10 O26 1.207(12) .
N10 O27 1.260(12) .
N10 O25 1.281(10) .
N11 O29 1.216(13) .
N11 O30 1.252(11) .
N11 O28 1.254(12) .
N12 O32 1.197(14) .
N12 O31 1.247(12) .
N12 O33 1.277(13) .
O10 Pr2 2.365(8) 2_556
O15 Pr1 2.395(7) 2_645
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
C32 C27 C28 C29 0.0 . .
C26 C27 C28 C29 175.8(6) . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C31 0.0 . .
C29 C30 C31 C32 0.0 . .
C30 C31 C32 C27 0.0 . .
C28 C27 C32 C31 0.0 . .
C26 C27 C32 C31 -175.4(7) . .
C6 C1 C2 C3 0.0 . .
C1 C2 C3 C4 0.0 . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C4 C5 C6 C1 0.0 . .
C4 C5 C6 C7 172.9(7) . .
C2 C1 C6 C5 0.0 . .
C2 C1 C6 C7 -172.6(7) . .
C5 C6 C7 N1 -82.0(8) . .
C1 C6 C7 N1 90.7(9) . .
O1 C8 C9 C10 -5.2(14) . .
N1 C8 C9 C10 174.6(9) . .
O1 C8 C9 C14 175.6(8) . .
N1 C8 C9 C14 -4.6(14) . .
C14 C9 C10 C11 0.8(16) . .
C8 C9 C10 C11 -178.4(9) . .
C9 C10 C11 C12 -1.5(17) . .
C10 C11 C12 C13 1.3(18) . .
C11 C12 C13 C14 -0.3(19) . .
C12 C13 C14 O2 179.7(10) . .
C12 C13 C14 C9 -0.5(15) . .
C10 C9 C14 O2 -179.9(9) . .
C8 C9 C14 O2 -0.7(14) . .
C10 C9 C14 C13 0.3(14) . .
C8 C9 C14 C13 179.5(9) . .
O2 C15 C16 O3 74.9(11) . .
O3 C17 C18 O4 64.6(12) . .
O4 C19 C20 C21 176.5(10) . .
C24 C19 C20 C21 -0.6(16) . .
C19 C20 C21 C22 0.5(18) . .
C20 C21 C22 C23 -1.1(18) . .
C21 C22 C23 C24 2(2) . .
C22 C23 C24 C19 -2.0(19) . .
C22 C23 C24 C25 -178.3(11) . .
O4 C19 C24 C23 -175.9(11) . .
C20 C19 C24 C23 1.3(16) . .
O4 C19 C24 C25 0.2(15) . .
C20 C19 C24 C25 177.4(10) . .
C23 C24 C25 O5 -11.9(16) . .
C19 C24 C25 O5 172.0(9) . .
C23 C24 C25 N2 170.6(11) . .
C19 C24 C25 N2 -5.6(17) . .
C28 C27 C26 N2 -80.1(9) . .
C32 C27 C26 N2 95.5(9) . .
C38 C33 C34 C35 -0.7(19) . .
C33 C34 C35 C36 5(2) . .
C34 C35 C36 C37 -6(2) . .
C35 C36 C37 C38 2.7(19) . .
C34 C33 C38 C37 -3.2(18) . .
C34 C33 C38 C39 -177.2(10) . .
C36 C37 C38 C33 2.4(18) . .
C36 C37 C38 C39 176.7(10) . .
C33 C38 C39 N3 -31.8(15) . .
C37 C38 C39 N3 153.9(9) . .
O6 C40 C41 C42 18.0(12) . .
N3 C40 C41 C42 -159.9(9) . .
O6 C40 C41 C46 -163.3(9) . .
N3 C40 C41 C46 18.9(12) . .
C46 C41 C42 C43 -1.9(15) . .
C40 C41 C42 C43 176.9(10) . .
C41 C42 C43 C44 -1(2) . .
C42 C43 C44 C45 4(2) . .
C43 C44 C45 C46 -6(2) . .
C44 C45 C46 O7 -178.8(11) . .
C44 C45 C46 C41 3.0(19) . .
C42 C41 C46 O7 -177.5(9) . .
C40 C41 C46 O7 3.8(13) . .
C42 C41 C46 C45 0.8(15) . .
C40 C41 C46 C45 -177.9(10) . .
O7 C47 C48 O8 -62.6(12) . .
O8 C49 C50 O9 -73.4(10) . .
C56 C51 C52 C53 -0.1(16) . .
O9 C51 C52 C53 177.9(10) . .
C51 C52 C53 C54 -1(2) . .
C52 C53 C54 C55 2(2) . .
C53 C54 C55 C56 -1(2) . .
O9 C51 C56 C55 -177.1(9) . .
C52 C51 C56 C55 1.1(14) . .
O9 C51 C56 C57 -1.3(15) . .
C52 C51 C56 C57 176.8(10) . .
C54 C55 C56 C51 -0.7(18) . .
C54 C55 C56 C57 -176.8(13) . .
C51 C56 C57 O10 -175.9(10) . .
C55 C56 C57 O10 -0.3(15) . .
C51 C56 C57 N4 5.1(17) . .
C55 C56 C57 N4 -179.3(10) . .
N4 C58 C59 C60 88.0(12) . .
N4 C58 C59 C64 -93.8(11) . .
C64 C59 C60 C61 0.0 . .
C58 C59 C60 C61 178.0(8) . .
C59 C60 C61 C62 0.0 . .
C60 C61 C62 C63 0.0 . .
C61 C62 C63 C64 0.0 . .
C62 C63 C64 C59 0.0 . .
C60 C59 C64 C63 0.0 . .
C58 C59 C64 C63 -178.5(6) . .
C70 C65 C66 C67 0.0 . .
C65 C66 C67 C68 0.0 . .
C66 C67 C68 C69 0.0 . .
C67 C68 C69 C70 0.0 . .
C68 C69 C70 C65 0.0 . .
C68 C69 C70 C71 171.9(6) . .
C66 C65 C70 C69 0.0 . .
C66 C65 C70 C71 -171.1(7) . .
C69 C70 C71 N5 54.8(11) . .
C65 C70 C71 N5 -133.7(8) . .
O11 C72 C73 C78 -171.8(10) . .
N5 C72 C73 C78 10.9(16) . .
O11 C72 C73 C74 5.8(15) . .
N5 C72 C73 C74 -171.4(11) . .
C78 C73 C74 C75 4.0(15) . .
C72 C73 C74 C75 -173.8(10) . .
C73 C74 C75 C76 -5(2) . .
C74 C75 C76 C77 3(3) . .
C75 C76 C77 C78 -1(3) . .
C74 C73 C78 O12 177.9(9) . .
C72 C73 C78 O12 -4.4(15) . .
C74 C73 C78 C77 -2.1(14) . .
C72 C73 C78 C77 175.6(9) . .
C76 C77 C78 O12 -179.3(13) . .
C76 C77 C78 C73 0.7(18) . .
O12 C79 C80 O13 68.3(13) . .
O13 C81 C82 O14 65.6(11) . .
O14 C83 C84 C85 -177.5(9) . .
C88 C83 C84 C85 0.6(14) . .
O14 C83 C84 C89 -0.2(13) . .
C88 C83 C84 C89 177.9(9) . .
C83 C84 C85 C86 -3.0(15) . .
C89 C84 C85 C86 179.7(9) . .
C84 C85 C86 C87 5.3(16) . .
C85 C86 C87 C88 -5.4(17) . .
O14 C83 C88 C87 177.4(10) . .
C84 C83 C88 C87 -0.7(16) . .
C86 C87 C88 C83 3.2(18) . .
C85 C84 C89 N6 166.8(10) . .
C83 C84 C89 N6 -10.6(14) . .
C85 C84 C89 O15 -12.7(14) . .
C83 C84 C89 O15 170.0(8) . .
N6 C90 C91 C96 -51(2) . .
N6 C90 C91 C92 124.7(14) . .
C96 C91 C92 C93 -3(2) . .
C90 C91 C92 C93 -178.6(13) . .
C91 C92 C93 C94 -2(2) . .
C92 C93 C94 C95 2(3) . .
C93 C94 C95 C96 3(2) . .
C92 C91 C96 C95 8(3) . .
C90 C91 C96 C95 -176.2(13) . .
C94 C95 C96 C91 -8(3) . .
O1 C8 N1 C7 -3.9(15) . .
C9 C8 N1 C7 176.4(9) . .
C6 C7 N1 C8 -105.0(11) . .
O5 C25 N2 C26 4.4(17) . .
C24 C25 N2 C26 -178.0(10) . .
C27 C26 N2 C25 142.0(11) . .
O6 C40 N3 C39 -7.1(14) . .
C41 C40 N3 C39 170.8(8) . .
C38 C39 N3 C40 -99.1(11) . .
O10 C57 N4 C58 5.8(18) . .
C56 C57 N4 C58 -175.2(11) . .
C59 C58 N4 C57 -143.4(11) . .
O11 C72 N5 C71 23(2) . .
C73 C72 N5 C71 -159.4(11) . .
C70 C71 N5 C72 -124.0(14) . .
O15 C89 N6 C90 -6.3(19) . .
C84 C89 N6 C90 174.3(11) . .
C91 C90 N6 C89 126.0(13) . .
N1 C8 O1 Pr2 -147(5) . .
C9 C8 O1 Pr2 33(5) . .
O10 Pr2 O1 C8 60(5) 2_546 .
O6 Pr2 O1 C8 9(5) . .
O28 Pr2 O1 C8 -150(5) . .
O27 Pr2 O1 C8 138(5) . .
O25 Pr2 O1 C8 88(5) . .
O30 Pr2 O1 C8 -168(5) . .
O31 Pr2 O1 C8 -73(5) . .
O33 Pr2 O1 C8 -74(5) . .
C13 C14 O2 C15 -6.8(14) . .
C9 C14 O2 C15 173.4(8) . .
C16 C15 O2 C14 -173.3(9) . .
C15 C16 O3 C17 -150.9(8) . .
C18 C17 O3 C16 -163.5(9) . .
C20 C19 O4 C18 31.6(15) . .
C24 C19 O4 C18 -151.3(9) . .
C17 C18 O4 C19 115.3(11) . .
N2 C25 O5 Pr1 -59(4) . .
C24 C25 O5 Pr1 123(3) . .
O11 Pr1 O5 C25 -161(4) . .
O15 Pr1 O5 C25 131(4) 2_655 .
O22 Pr1 O5 C25 73(4) . .
O24 Pr1 O5 C25 123(4) . .
O19 Pr1 O5 C25 -2(4) . .
O18 Pr1 O5 C25 -84(4) . .
O21 Pr1 O5 C25 9(4) . .
O16 Pr1 O5 C25 -77(4) . .
N3 C40 O6 Pr2 58(15) . .
C41 C40 O6 Pr2 -119(15) . .
O10 Pr2 O6 C40 -150(15) 2_546 .
O1 Pr2 O6 C40 10(15) . .
O28 Pr2 O6 C40 57(15) . .
O27 Pr2 O6 C40 -64(15) . .
O25 Pr2 O6 C40 -72(15) . .
O30 Pr2 O6 C40 -176(100) . .
O31 Pr2 O6 C40 88(15) . .
O33 Pr2 O6 C40 137(15) . .
C45 C46 O7 C47 6.0(15) . .
C41 C46 O7 C47 -175.8(8) . .
C48 C47 O7 C46 173.8(9) . .
C47 C48 O8 C49 -174.8(9) . .
C50 C49 O8 C48 177.3(8) . .
C56 C51 O9 C50 173.7(8) . .
C52 C51 O9 C50 -4.4(14) . .
C49 C50 O9 C51 -173.4(8) . .
N4 C57 O10 Pr2 -87(3) . 2_556
C56 C57 O10 Pr2 94(3) . 2_556
N5 C72 O11 Pr1 -77(4) . .
C73 C72 O11 Pr1 106(4) . .
O5 Pr1 O11 C72 -26(4) . .
O15 Pr1 O11 C72 129(4) 2_655 .
O22 Pr1 O11 C72 52(4) . .
O24 Pr1 O11 C72 50(4) . .
O19 Pr1 O11 C72 -65(4) . .
O18 Pr1 O11 C72 -154(4) . .
O21 Pr1 O11 C72 175(4) . .
O16 Pr1 O11 C72 -105(4) . .
C73 C78 O12 C79 174.8(10) . .
C77 C78 O12 C79 -5.2(16) . .
C80 C79 O12 C78 173.1(10) . .
C79 C80 O13 C81 -176.4(10) . .
C82 C81 O13 C80 -175.8(10) . .
C88 C83 O14 C82 6.5(14) . .
C84 C83 O14 C82 -175.4(9) . .
C81 C82 O14 C83 176.0(9) . .
N6 C89 O15 Pr1 84(4) . 2_645
C84 C89 O15 Pr1 -96(3) . 2_645
O17 N7 O16 Pr1 177.8(10) . .
O18 N7 O16 Pr1 1.7(9) . .
O5 Pr1 O16 N7 -173.3(6) . .
O11 Pr1 O16 N7 -87.7(6) . .
O15 Pr1 O16 N7 -7.9(7) 2_655 .
O22 Pr1 O16 N7 125.7(7) . .
O24 Pr1 O16 N7 -136.7(7) . .
O19 Pr1 O16 N7 113.6(6) . .
O18 Pr1 O16 N7 -1.0(6) . .
O21 Pr1 O16 N7 67.3(6) . .
O17 N7 O18 Pr1 -177.7(11) . .
O16 N7 O18 Pr1 -1.7(10) . .
O5 Pr1 O18 N7 10.4(8) . .
O11 Pr1 O18 N7 88.0(7) . .
O15 Pr1 O18 N7 175.3(7) 2_655 .
O22 Pr1 O18 N7 -129.1(7) . .
O24 Pr1 O18 N7 135.3(8) . .
O19 Pr1 O18 N7 -59.0(7) . .
O21 Pr1 O18 N7 -105.3(7) . .
O16 Pr1 O18 N7 1.1(6) . .
O20 N8 O19 Pr1 -175.3(11) . .
O21 N8 O19 Pr1 9.9(11) . .
O5 Pr1 O19 N8 161.6(8) . .
O11 Pr1 O19 N8 -157.1(7) . .
O15 Pr1 O19 N8 5.1(8) 2_655 .
O22 Pr1 O19 N8 71.8(7) . .
O24 Pr1 O19 N8 99.6(8) . .
O18 Pr1 O19 N8 -71.9(7) . .
O21 Pr1 O19 N8 -5.9(7) . .
O16 Pr1 O19 N8 -115.4(7) . .
O20 N8 O21 Pr1 175.4(11) . .
O19 N8 O21 Pr1 -9.8(11) . .
O5 Pr1 O21 N8 -7.5(7) . .
O11 Pr1 O21 N8 148.3(7) . .
O15 Pr1 O21 N8 -164.9(7) 2_655 .
O22 Pr1 O21 N8 -79.0(7) . .
O24 Pr1 O21 N8 -95.8(7) . .
O19 Pr1 O21 N8 6.0(7) . .
O18 Pr1 O21 N8 116.0(7) . .
O16 Pr1 O21 N8 69.7(7) . .
O24 N9 O22 Pr1 8(2) . .
O23 N9 O22 Pr1 -178.6(13) . .
O5 Pr1 O22 N9 71.6(10) . .
O11 Pr1 O22 N9 -7.3(11) . .
O15 Pr1 O22 N9 -86.2(10) 2_655 .
O24 Pr1 O22 N9 -4.2(11) . .
O19 Pr1 O22 N9 142.7(10) . .
O18 Pr1 O22 N9 -140.3(9) . .
O21 Pr1 O22 N9 -164.7(10) . .
O16 Pr1 O22 N9 130.7(9) . .
O23 N9 O24 Pr1 179.3(17) . .
O22 N9 O24 Pr1 -8(2) . .
O5 Pr1 O24 N9 -90.2(14) . .
O11 Pr1 O24 N9 -178.0(14) . .
O15 Pr1 O24 N9 93.4(14) 2_655 .
O22 Pr1 O24 N9 4.6(12) . .
O19 Pr1 O24 N9 -31.0(15) . .
O18 Pr1 O24 N9 133.0(11) . .
O21 Pr1 O24 N9 25.5(15) . .
O16 Pr1 O24 N9 -127.2(12) . .
O26 N10 O25 Pr2 175.9(11) . .
O27 N10 O25 Pr2 -4.1(10) . .
O10 Pr2 O25 N10 -102.7(7) 2_546 .
O1 Pr2 O25 N10 90.1(6) . .
O6 Pr2 O25 N10 173.9(7) . .
O28 Pr2 O25 N10 19.6(7) . .
O27 Pr2 O25 N10 2.5(6) . .
O30 Pr2 O25 N10 -32.2(7) . .
O31 Pr2 O25 N10 130.9(6) . .
O33 Pr2 O25 N10 -118.0(8) . .
O26 N10 O27 Pr2 -175.8(11) . .
O25 N10 O27 Pr2 4.2(10) . .
O10 Pr2 O27 N10 67.0(7) 2_546 .
O1 Pr2 O27 N10 -86.7(6) . .
O6 Pr2 O27 N10 -13.0(7) . .
O28 Pr2 O27 N10 -166.7(7) . .
O25 Pr2 O27 N10 -2.5(6) . .
O30 Pr2 O27 N10 140.9(7) . .
O31 Pr2 O27 N10 -143.2(6) . .
O33 Pr2 O27 N10 134.1(7) . .
O29 N11 O28 Pr2 166.9(14) . .
O30 N11 O28 Pr2 -7.0(12) . .
O10 Pr2 O28 N11 8.9(8) 2_546 .
O1 Pr2 O28 N11 -155.5(8) . .
O6 Pr2 O28 N11 156.9(7) . .
O27 Pr2 O28 N11 -70.0(7) . .
O25 Pr2 O28 N11 -83.7(8) . .
O30 Pr2 O28 N11 4.2(7) . .
O31 Pr2 O28 N11 124.4(8) . .
O33 Pr2 O28 N11 75.8(8) . .
O29 N11 O30 Pr2 -167.4(12) . .
O28 N11 O30 Pr2 6.9(12) . .
O10 Pr2 O30 N11 179.8(8) 2_546 .
O1 Pr2 O30 N11 19.9(9) . .
O6 Pr2 O30 N11 -153.2(7) . .
O28 Pr2 O30 N11 -4.2(7) . .
O27 Pr2 O30 N11 81.3(8) . .
O25 Pr2 O30 N11 109.4(8) . .
O31 Pr2 O30 N11 -62.3(8) . .
O33 Pr2 O30 N11 -103.3(8) . .
O32 N12 O31 Pr2 -174.1(12) . .
O33 N12 O31 Pr2 2.5(13) . .
O10 Pr2 O31 N12 22.3(8) 2_546 .
O1 Pr2 O31 N12 179.8(7) . .
O6 Pr2 O31 N12 96.0(7) . .
O28 Pr2 O31 N12 -99.4(7) . .
O27 Pr2 O31 N12 -122.5(7) . .
O25 Pr2 O31 N12 138.5(7) . .
O30 Pr2 O31 N12 -57.9(7) . .
O33 Pr2 O31 N12 -1.5(8) . .
O32 N12 O33 Pr2 174.0(13) . .
O31 N12 O33 Pr2 -2.5(13) . .
O10 Pr2 O33 N12 -157.1(9) 2_546 .
O1 Pr2 O33 N12 3.1(10) . .
O6 Pr2 O33 N12 -76.4(9) . .
O28 Pr2 O33 N12 74.8(9) . .
O27 Pr2 O33 N12 129.4(8) . .
O25 Pr2 O33 N12 -141.6(7) . .
O30 Pr2 O33 N12 123.0(9) . .
O31 Pr2 O33 N12 1.5(8) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.061 0.057 0.443 213 52 ' '
2 0.061 0.557 0.557 212 52 ' '
3 0.486 0.623 1.077 254 53 ' '
4 0.514 0.123 0.923 253 53 ' '
