# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1475464'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  O2     ..  O4A     ..       2.29 Ang.  
RESPONSE: O4a has a site occupancy of 7% on a disordered DMF molecule.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H40 N4 O4, 4 C3 H7 N O'
_chemical_formula_sum            'C52 H68 N8 O8'
_chemical_formula_weight         933.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.4535(4)
_cell_length_b                   8.0246(2)
_cell_length_c                   17.7712(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.847(2)
_cell_angle_gamma                90
_cell_volume                     2465.68(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3703
_cell_measurement_theta_min      3.81
_cell_measurement_theta_max      73.8

_exptl_crystal_description       needles
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.692
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed microfocus tube'
_diffrn_measurement_device_type  'Agilent SuperNova with AtlasS2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13957
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.329
_diffrn_reflns_theta_max         74.139
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4904
_reflns_number_gt                3767
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;



_computing_data_collection       
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_cell_refinement       
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_data_reduction        
'CrysAlisPro V 1.171.37.31, Agilent Technologies'

_computing_structure_solution    
;

Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. SHELXT.  An Integrated Space Group 
and Crystal Structure Determination Program.  
;
_computing_structure_refinement  'Shelxl-2014/7, Sheldrick, G. M.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2014/7, Sheldrick, G. M.'





_refine_special_details          
;
A small peak in the difference electron density map was found near C24.  It was twice 
as large as the next peak and was probably due to a small amount of disorder in the 
DMF molecule.  The disorder was due to a 180 degree rotation about the N4-C24 bond.  
A disorder model was applied which only involved the oxygen atom, O4, of the 
affected DMF molecule.  The variable x was assigned to the site occupancy for O4, 
while (1-x) was assigned to the site occupancy for O4a.  A common isotropic 
displacement parameter was refined for the two atoms while refining x.  The 
geometry of the two atoms was restrained to be equivalent throughout the 
refinement process.  In this way, the site occupancy for O4 refined to 93(1)%.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0707P)²+0.6968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4904
_refine_ls_number_parameters     331
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.58581(10) 0.8533(2) 1.14721(10) 0.0227(4) Uani 1 1 d . . . . .
C2 C 0.66310(11) 0.8812(2) 1.17014(10) 0.0260(4) Uani 1 1 d . . . . .
H2 H 0.6858 0.9158 1.2193 0.031 Uiso 1 1 calc R U . . .
C3 C 0.70311(11) 0.8488(2) 1.10705(10) 0.0268(4) Uani 1 1 d . . . . .
H3 H 0.7573 0.8579 1.1066 0.032 Uiso 1 1 calc R U . . .
C4 C 0.64917(11) 0.8018(2) 1.04676(10) 0.0240(4) Uani 1 1 d . . . . .
C5 C 0.66004(11) 0.7610(2) 0.96563(10) 0.0252(4) Uani 1 1 d . . . . .
C6 C 0.63687(10) 0.9068(2) 0.91344(10) 0.0227(4) Uani 1 1 d . . . . .
C7 C 0.68138(11) 1.0169(2) 0.87904(10) 0.0273(4) Uani 1 1 d . . . . .
H7 H 0.7362 1.0154 0.8826 0.033 Uiso 1 1 calc R U . . .
C8 C 0.63100(11) 1.1337(2) 0.83709(11) 0.0277(4) Uani 1 1 d . . . . .
H8 H 0.6459 1.2238 0.8076 0.033 Uiso 1 1 calc R U . . .
C9 C 0.55639(10) 1.0914(2) 0.84725(10) 0.0229(4) Uani 1 1 d . . . . .
C10 C 0.48005(10) 1.1538(2) 0.80527(10) 0.0228(4) Uani 1 1 d . . . . .
C11 C 0.74616(12) 0.7247(3) 0.96327(11) 0.0320(4) Uani 1 1 d . . . . .
H11A H 0.7769 0.8229 0.9809 0.048 Uiso 1 1 calc R U . . .
H11B H 0.7542 0.6983 0.9111 0.048 Uiso 1 1 calc R U . . .
H11C H 0.7623 0.6298 0.9964 0.048 Uiso 1 1 calc R U . . .
C12 C 0.61343(12) 0.6039(2) 0.93768(11) 0.0299(4) Uani 1 1 d . . . . .
H12A H 0.6309 0.5094 0.9705 0.045 Uiso 1 1 calc R U . . .
H12B H 0.6216 0.5790 0.8854 0.045 Uiso 1 1 calc R U . . .
H12C H 0.5583 0.6238 0.9394 0.045 Uiso 1 1 calc R U . . .
C13 C 0.49005(11) 1.3361(2) 0.78167(10) 0.0265(4) Uani 1 1 d . . . . .
H13A H 0.5018 1.4054 0.8272 0.040 Uiso 1 1 calc R U . . .
H13B H 0.4421 1.3754 0.7517 0.040 Uiso 1 1 calc R U . . .
H13C H 0.5326 1.3438 0.7511 0.040 Uiso 1 1 calc R U . . .
C14 C 0.46107(10) 1.0392(2) 0.73581(10) 0.0231(4) Uani 1 1 d . . . . .
C15 C 0.44168(12) 0.8723(2) 0.74684(10) 0.0275(4) Uani 1 1 d . . . . .
H15 H 0.4369 0.8344 0.7966 0.033 Uiso 1 1 calc R U . . .
C16 C 0.42944(12) 0.7619(2) 0.68674(11) 0.0278(4) Uani 1 1 d . . . . .
H16 H 0.4161 0.6495 0.6956 0.033 Uiso 1 1 calc R U . . .
C17 C 0.43655(10) 0.8141(2) 0.61322(10) 0.0240(4) Uani 1 1 d . . . . .
C18 C 0.45449(11) 0.9793(2) 0.60141(10) 0.0259(4) Uani 1 1 d . . . . .
H18 H 0.4588 1.0168 0.5515 0.031 Uiso 1 1 calc R U . . .
C19 C 0.46626(11) 1.0914(2) 0.66175(10) 0.0246(4) Uani 1 1 d . . . . .
H19 H 0.4779 1.2046 0.6524 0.030 Uiso 1 1 calc R U . . .
C20 C 0.42536(11) 0.6893(3) 0.55076(10) 0.0268(4) Uani 1 1 d . . . . .
C21 C 0.37162(12) 0.7789(2) 0.95416(11) 0.0280(4) Uani 1 1 d . . . . .
H21 H 0.3587 0.8527 0.9923 0.034 Uiso 1 1 calc R U . . .
C22 C 0.32847(13) 0.5929(3) 0.84949(12) 0.0369(5) Uani 1 1 d . . . . .
H22A H 0.3138 0.6471 0.8002 0.055 Uiso 1 1 calc R U . . .
H22B H 0.2980 0.4909 0.8520 0.055 Uiso 1 1 calc R U . . .
H22C H 0.3836 0.5647 0.8555 0.055 Uiso 1 1 calc R U . . .
C23 C 0.23375(13) 0.7444(3) 0.91590(16) 0.0453(6) Uani 1 1 d . . . . .
H23A H 0.2314 0.8175 0.9597 0.068 Uiso 1 1 calc R U . . .
H23B H 0.2054 0.6412 0.9225 0.068 Uiso 1 1 calc R U . . .
H23C H 0.2103 0.8010 0.8695 0.068 Uiso 1 1 calc R U . . .
C24 C 0.38928(12) 0.3904(3) 0.39543(12) 0.0355(5) Uani 1 1 d D . . . .
H24A H 0.4068 0.4963 0.3793 0.043 Uiso 0.08(4) 1 d R U P A 2
H24 H 0.3970 0.3641 0.4480 0.043 Uiso 0.92(4) 1 d R U P A 1
C25 C 0.35061(18) 0.3012(3) 0.26607(13) 0.0548(7) Uani 1 1 d . . . . .
H25A H 0.3652 0.4160 0.2556 0.082 Uiso 1 1 calc R U . . .
H25B H 0.2960 0.2834 0.2462 0.082 Uiso 1 1 calc R U . . .
H25C H 0.3827 0.2237 0.2414 0.082 Uiso 1 1 calc R U . . .
C26 C 0.34105(15) 0.1093(3) 0.37283(16) 0.0480(6) Uani 1 1 d . . . . .
H26A H 0.3555 0.1018 0.4280 0.072 Uiso 1 1 calc R U . . .
H26B H 0.3683 0.0229 0.3479 0.072 Uiso 1 1 calc R U . . .
H26C H 0.2851 0.0933 0.3602 0.072 Uiso 1 1 calc R U . . .
N1 N 0.57774(9) 0.80427(19) 1.07204(9) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.56102(9) 0.95391(19) 0.89372(8) 0.0218(3) Uani 1 1 d . . . . .
N3 N 0.31373(9) 0.7053(2) 0.90987(9) 0.0290(4) Uani 1 1 d . . . . .
N4 N 0.36219(10) 0.2728(2) 0.34667(10) 0.0336(4) Uani 1 1 d D . . . .
O1 O 0.44212(9) 0.7456(2) 0.48508(8) 0.0385(4) Uani 1 1 d D . . . .
O2 O 0.40285(9) 0.54709(18) 0.56012(8) 0.0352(3) Uani 1 1 d . . . . .
O3 O 0.44103(8) 0.75816(17) 0.94928(8) 0.0296(3) Uani 1 1 d . . . . .
O4 O 0.40531(10) 0.5355(2) 0.37547(9) 0.0399(4) Uani 0.93 1 d D . P B 1
O4A O 0.3906(12) 0.348(2) 0.4671(4) 0.040 Uiso 0.07 1 d D U P B 2
H1N H 0.5316(13) 0.783(3) 1.0428(12) 0.025(5) Uiso 1 1 d . . . . .
H2N H 0.5168(14) 0.902(3) 0.9105(13) 0.041(7) Uiso 1 1 d . . . . .
H1O H 0.4272(19) 0.678(3) 0.4486(14) 0.070(11) Uiso 0.93 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.373(3) . ?
C1 N1 1.381(2) . ?
C1 C10 1.517(3) 3_677 ?
C2 C3 1.424(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(2) . ?
C3 H3 0.9500 . ?
C4 N1 1.382(2) . ?
C4 C5 1.515(3) . ?
C5 C6 1.513(2) . ?
C5 C11 1.537(3) . ?
C5 C12 1.545(3) . ?
C6 C7 1.374(3) . ?
C6 N2 1.375(2) . ?
C7 C8 1.424(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.374(2) . ?
C9 C10 1.520(2) . ?
C10 C1 1.517(3) 3_677 ?
C10 C14 1.539(2) . ?
C10 C13 1.539(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.396(2) . ?
C14 C15 1.402(3) . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 C20 1.488(3) . ?
C18 C19 1.393(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O2 1.226(2) . ?
C20 O1 1.321(2) . ?
C21 O3 1.238(2) . ?
C21 N3 1.331(2) . ?
C21 H21 0.9500 . ?
C22 N3 1.451(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N3 1.449(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O4 1.259(3) . ?
C24 O4A 1.315(9) . ?
C24 N4 1.324(3) . ?
C24 H24A 0.9600 . ?
C24 H24 0.9500 . ?
C25 N4 1.437(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N4 1.456(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N1 H1N 0.91(2) . ?
N2 H2N 0.96(3) . ?
O1 H1O 0.857(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 107.44(16) . . ?
C2 C1 C10 128.97(16) . 3_677 ?
N1 C1 C10 122.87(15) . 3_677 ?
C1 C2 C3 107.71(16) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
C4 C3 C2 107.80(17) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
C3 C4 N1 107.10(16) . . ?
C3 C4 C5 129.60(18) . . ?
N1 C4 C5 123.24(15) . . ?
C6 C5 C4 111.01(15) . . ?
C6 C5 C11 108.08(16) . . ?
C4 C5 C11 108.47(15) . . ?
C6 C5 C12 110.41(14) . . ?
C4 C5 C12 110.68(16) . . ?
C11 C5 C12 108.08(16) . . ?
C7 C6 N2 107.04(16) . . ?
C7 C6 C5 130.53(17) . . ?
N2 C6 C5 122.41(16) . . ?
C6 C7 C8 108.04(17) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
C9 C8 C7 107.21(17) . . ?
C9 C8 H8 126.4 . . ?
C7 C8 H8 126.4 . . ?
N2 C9 C8 107.26(16) . . ?
N2 C9 C10 122.36(16) . . ?
C8 C9 C10 129.33(17) . . ?
C1 C10 C9 113.22(14) 3_677 . ?
C1 C10 C14 109.13(14) 3_677 . ?
C9 C10 C14 105.96(14) . . ?
C1 C10 C13 108.07(15) 3_677 . ?
C9 C10 C13 108.82(15) . . ?
C14 C10 C13 111.70(14) . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 117.83(17) . . ?
C19 C14 C10 122.85(16) . . ?
C15 C14 C10 119.24(16) . . ?
C16 C15 C14 121.30(17) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 120.49(18) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 118.75(17) . . ?
C18 C17 C20 122.73(17) . . ?
C16 C17 C20 118.52(17) . . ?
C17 C18 C19 120.94(17) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 120.67(17) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
O2 C20 O1 123.52(17) . . ?
O2 C20 C17 122.50(18) . . ?
O1 C20 C17 113.98(17) . . ?
O3 C21 N3 124.76(19) . . ?
O3 C21 H21 117.6 . . ?
N3 C21 H21 117.6 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 N4 123.2(2) . . ?
O4A C24 N4 114.0(7) . . ?
O4A C24 H24A 123.6 . . ?
N4 C24 H24A 122.4 . . ?
O4 C24 H24 118.4 . . ?
N4 C24 H24 118.4 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 N1 C4 109.95(15) . . ?
C1 N1 H1N 124.7(13) . . ?
C4 N1 H1N 125.2(13) . . ?
C9 N2 C6 110.45(15) . . ?
C9 N2 H2N 123.6(15) . . ?
C6 N2 H2N 126.0(15) . . ?
C21 N3 C23 121.41(19) . . ?
C21 N3 C22 121.06(18) . . ?
C23 N3 C22 117.34(18) . . ?
C24 N4 C25 121.9(2) . . ?
C24 N4 C26 121.1(2) . . ?
C25 N4 C26 117.01(19) . . ?
C20 O1 H1O 112(2) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.2(2) . . . . ?
C10 C1 C2 C3 170.55(18) 3_677 . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C2 C3 C4 N1 -0.3(2) . . . . ?
C2 C3 C4 C5 177.01(18) . . . . ?
C3 C4 C5 C6 -100.7(2) . . . . ?
N1 C4 C5 C6 76.2(2) . . . . ?
C3 C4 C5 C11 17.9(3) . . . . ?
N1 C4 C5 C11 -165.18(17) . . . . ?
C3 C4 C5 C12 136.3(2) . . . . ?
N1 C4 C5 C12 -46.8(2) . . . . ?
C4 C5 C6 C7 106.7(2) . . . . ?
C11 C5 C6 C7 -12.2(3) . . . . ?
C12 C5 C6 C7 -130.2(2) . . . . ?
C4 C5 C6 N2 -71.5(2) . . . . ?
C11 C5 C6 N2 169.68(16) . . . . ?
C12 C5 C6 N2 51.7(2) . . . . ?
N2 C6 C7 C8 -0.2(2) . . . . ?
C5 C6 C7 C8 -178.55(17) . . . . ?
C6 C7 C8 C9 0.1(2) . . . . ?
C7 C8 C9 N2 0.0(2) . . . . ?
C7 C8 C9 C10 -168.22(18) . . . . ?
N2 C9 C10 C1 40.7(2) . . . 3_677 ?
C8 C9 C10 C1 -152.65(19) . . . 3_677 ?
N2 C9 C10 C14 -78.9(2) . . . . ?
C8 C9 C10 C14 87.8(2) . . . . ?
N2 C9 C10 C13 160.85(16) . . . . ?
C8 C9 C10 C13 -32.5(3) . . . . ?
C1 C10 C14 C19 129.97(18) 3_677 . . . ?
C9 C10 C14 C19 -107.81(19) . . . . ?
C13 C10 C14 C19 10.5(2) . . . . ?
C1 C10 C14 C15 -53.6(2) 3_677 . . . ?
C9 C10 C14 C15 68.6(2) . . . . ?
C13 C10 C14 C15 -173.00(17) . . . . ?
C19 C14 C15 C16 1.2(3) . . . . ?
C10 C14 C15 C16 -175.46(17) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C15 C16 C17 C20 178.02(18) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C20 C17 C18 C19 -178.51(17) . . . . ?
C17 C18 C19 C14 0.7(3) . . . . ?
C15 C14 C19 C18 -1.7(3) . . . . ?
C10 C14 C19 C18 174.82(17) . . . . ?
C18 C17 C20 O2 -173.38(18) . . . . ?
C16 C17 C20 O2 7.3(3) . . . . ?
C18 C17 C20 O1 6.9(3) . . . . ?
C16 C17 C20 O1 -172.45(17) . . . . ?
C2 C1 N1 C4 -0.4(2) . . . . ?
C10 C1 N1 C4 -171.46(16) 3_677 . . . ?
C3 C4 N1 C1 0.4(2) . . . . ?
C5 C4 N1 C1 -177.06(16) . . . . ?
C8 C9 N2 C6 -0.2(2) . . . . ?
C10 C9 N2 C6 169.10(16) . . . . ?
C7 C6 N2 C9 0.2(2) . . . . ?
C5 C6 N2 C9 178.74(15) . . . . ?
O3 C21 N3 C23 -175.89(19) . . . . ?
O3 C21 N3 C22 -1.0(3) . . . . ?
O4 C24 N4 C25 1.5(3) . . . . ?
O4A C24 N4 C25 174.9(11) . . . . ?
O4 C24 N4 C26 -177.0(2) . . . . ?
O4A C24 N4 C26 -3.6(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C23 H23A O4A 0.98 2.65 3.311(17) 124.6 2_556
C24 H24 O2 0.95 2.47 3.164(3) 130.3 .
N1 H1N O3 0.91(2) 2.14(2) 3.0279(19) 163.8(19) .
N2 H2N O3 0.96(3) 1.95(3) 2.897(2) 169(2) .
O1 H1O O4 0.857(10) 1.736(11) 2.590(2) 175(3) .

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.049



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1475465'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_shelx               
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: The program, SQUEEZE, was used to remove the contributions to the 
scattering factors by some disordered solvent molecules.
;
_vrf_PLAT413_shelx               
;
PROBLEM: Short Inter XH3 .. XHn     H2B    ..  H3I3    ..       1.85 Ang.  
RESPONSE: Many of the methyl hydrogen atom positions did not refine to 
convergence using an AFIX 137 instruction.  After numerous least-squares 
cycles, the AFIX 137 instruction was changed to an AFIX 3 instruction.
;
_vrf_PLAT201_shelx               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          5 Report
RESPONSE: Some of the solvent molecules refined with highly anisotropic 
displacement parameters.  Refinement with displacement parameter restraints 
did not significantly reduce the anisotropy.  As a consequence, these 
atoms were refined isotropically.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'5 C40 H38 N4 O4, 4 Pr, 2 O H, 12 C3 H7 N O, 2 C5 H11 N O,  C40 H40 N4 O4'
_chemical_formula_sum            'C286 H338 N38 O40 Pr4'
_chemical_formula_weight         5511.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -2.4164 10.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.6712(4)
_cell_length_b                   21.0386(5)
_cell_length_c                   21.6281(5)
_cell_angle_alpha                62.477(2)
_cell_angle_beta                 79.558(2)
_cell_angle_gamma                67.086(2)
_cell_volume                     7683.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    20338
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      74.6

_exptl_crystal_description       prisms
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             2876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    5.329
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed microfocus tube'
_diffrn_measurement_device_type  'Agilent SuperNova with AtlasS2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51735
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.304
_diffrn_reflns_theta_max         76.398
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             30831
_reflns_number_gt                24319
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.500 0.000 725 122 ' '
2 0.130 0.796 0.778 7 0 ' '
3 0.221 0.029 0.731 34 0 ' '
4 0.246 0.780 0.740 16 2 ' '
5 0.263 0.177 0.749 13 1 ' '
6 0.779 -0.029 0.269 34 0 ' '
7 0.737 0.823 0.251 13 1 ' '
8 0.755 0.220 0.260 16 2 ' '
9 0.872 0.203 0.222 7 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?



_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'

_computing_structure_solution    
;

SIR2004 - Altomare A., Burla M.C., Caliandro, M., Camalli M., Carrozzini, B., 
Cascarano G.L., De Caro, L., Giacovazzo C., Polidori G.,Spagna R.
;
_computing_structure_refinement  'Shelxl-2014/7, Sheldrick, G. M. 2015'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/Plus, Siemens Analytical'



_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
A molecule of the calixpyrrole dibenzoic acid was located around a 
crystallographic inversion center at 1,1,1/2.  This molecule was not 
coordinated to the Pr ions.  It occupied a cavity in the 3D structure of the 
Pr complex.  The electron density of the atoms of this calixpyrrole was 
lower than what is expected for a fully occupied molecule.  The site occupancy 
for this calixpyrrole was estimated to be 1/2. 

The complex contained several solvent molecules, both dimethyl formamide and 
diethyl formamide.  Several of these molecules were disordered.  Some were 
badly disordered and could not be modeled effectively. 
The contributions to the 
scattering factors due to these solvent molecules were removed by use of 
the utility SQUEEZE (Sluis and Spek, 1990) in PLATON98 (Spek, 1998).  
PLATON98 was used as incorporated in WinGX (Farrugia, 1999).

;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0978P)²+9.1139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30831
_refine_ls_number_parameters     1746
_refine_ls_number_restraints     2699
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1704
_refine_ls_wR_factor_gt          0.1507
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.001

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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.66217(16) 0.46465(19) 0.76776(16) 0.0447(7) Uani 1 1 d . U . . .
O2 O 0.74807(19) 0.4056(3) 0.84336(19) 0.0629(10) Uani 1 1 d . U . . .
N1 N 0.8982(2) 0.4882(3) 0.4795(2) 0.0495(9) Uani 1 1 d . U . . .
H1N H 0.8979 0.5097 0.5061 0.059 Uiso 1 1 calc R U . . .
N2 N 1.0270(2) 0.3843(3) 0.5992(2) 0.0505(9) Uani 1 1 d . U . . .
H2N H 1.0008 0.4309 0.5941 0.061 Uiso 1 1 calc R U . . .
C1 C 0.8866(3) 0.5263(4) 0.4090(3) 0.0569(12) Uani 1 1 d . U . . .
C2 C 0.8931(3) 0.4724(4) 0.3870(3) 0.0642(14) Uani 1 1 d . U . . .
H2 H 0.8890 0.4817 0.3403 0.077 Uiso 1 1 calc R U . . .
C3 C 0.9067(3) 0.4009(4) 0.4458(3) 0.0628(14) Uani 1 1 d . U . . .
H3 H 0.9122 0.3539 0.4459 0.075 Uiso 1 1 calc R U . . .
C4 C 0.9107(3) 0.4114(3) 0.5028(3) 0.0502(11) Uani 1 1 d . U . . .
C5 C 0.9279(3) 0.3539(3) 0.5781(3) 0.0510(11) Uani 1 1 d . U . . .
C6 C 1.0030(3) 0.3345(3) 0.5943(3) 0.0529(11) Uani 1 1 d . U . . .
C7 C 1.0598(3) 0.2692(4) 0.6048(4) 0.0693(16) Uani 1 1 d . U . . .
H7 H 1.0593 0.2244 0.6044 0.083 Uiso 1 1 calc R U . . .
C8 C 1.1200(3) 0.2796(4) 0.6164(4) 0.0725(17) Uani 1 1 d . U . . .
H8 H 1.1665 0.2436 0.6248 0.087 Uiso 1 1 calc R U . . .
C9 C 1.0979(3) 0.3514(3) 0.6131(3) 0.0559(12) Uani 1 1 d . U . . .
C10 C 1.1385(3) 0.3873(4) 0.6292(3) 0.0642(14) Uani 1 1 d . U . . .
C11 C 0.9186(3) 0.2797(3) 0.5889(3) 0.0586(13) Uani 1 1 d . U . . .
H11A H 0.8688 0.2897 0.5846 0.088 Uiso 1 1 calc R U . . .
H11B H 0.9354 0.2394 0.6354 0.088 Uiso 1 1 calc R U . . .
H11C H 0.9458 0.2632 0.5535 0.088 Uiso 1 1 calc R U . . .
C12 C 1.2170(4) 0.3557(4) 0.6087(5) 0.085(2) Uani 1 1 d . U . . .
H12A H 1.2374 0.3010 0.6394 0.128 Uiso 1 1 calc R U . . .
H12B H 1.2433 0.3831 0.6136 0.128 Uiso 1 1 calc R U . . .
H12C H 1.2197 0.3631 0.5602 0.128 Uiso 1 1 calc R U . . .
C13 C 1.1337(6) 0.3631(5) 0.7086(4) 0.101(3) Uani 1 1 d . U . . .
H13A H 1.0865 0.3905 0.7205 0.151 Uiso 1 1 calc R U . . .
H13B H 1.1684 0.3755 0.7222 0.151 Uiso 1 1 calc R U . . .
H13C H 1.1433 0.3078 0.7335 0.151 Uiso 1 1 calc R U . . .
C14 C 0.8762(2) 0.3801(3) 0.6302(3) 0.0457(10) Uani 1 1 d . U . . .
C15 C 0.8051(3) 0.4208(3) 0.6133(3) 0.0512(12) Uani 1 1 d . U . . .
H15 H 0.7896 0.4382 0.5676 0.061 Uiso 1 1 calc R U . . .
C16 C 0.7571(2) 0.4359(3) 0.6630(3) 0.0467(10) Uani 1 1 d . U . . .
H16 H 0.7088 0.4633 0.6510 0.056 Uiso 1 1 calc R U . . .
C17 C 0.7784(2) 0.4117(3) 0.7293(2) 0.0434(10) Uani 1 1 d . U . . .
C18 C 0.8485(3) 0.3724(3) 0.7464(3) 0.0559(13) Uani 1 1 d . U . . .
H18 H 0.8636 0.3559 0.7920 0.067 Uiso 1 1 calc R U . . .
C19 C 0.8975(3) 0.3568(3) 0.6969(3) 0.0563(13) Uani 1 1 d . U . . .
H19 H 0.9458 0.3299 0.7090 0.068 Uiso 1 1 calc R U . . .
C20 C 0.7257(2) 0.4281(3) 0.7833(2) 0.0417(9) Uani 1 1 d . U . . .
O5 O 0.33099(19) 0.64613(18) 0.99643(17) 0.0480(8) Uani 1 1 d . U . . .
O6 O 0.3609(2) 0.7316(2) 0.89899(18) 0.0550(9) Uani 1 1 d . U . . .
C43 C -0.0923(4) 0.9005(6) 0.9437(6) 0.107(3) Uani 1 1 d . U . . .
H5 H -0.1152 0.9076 0.9055 0.128 Uiso 1 1 calc R U . . .
N6 N 0.0478(3) 1.0230(3) 0.8911(4) 0.0881(17) Uani 1 1 d . U . . .
H6 H 0.0684 0.9934 0.9321 0.106 Uiso 1 1 calc R U . . .
C42 C -0.1196(4) 0.8876(5) 1.0107(5) 0.104(3) Uani 1 1 d . U . . .
H42 H -0.1642 0.8828 1.0261 0.125 Uiso 1 1 calc R U . . .
C41 C -0.0719(4) 0.8830(4) 1.0512(5) 0.091(2) Uani 1 1 d . U . . .
N5 N -0.0150(3) 0.8912(3) 1.0102(4) 0.0884(18) Uani 1 1 d . U . . .
H43 H 0.0232 0.8905 1.0234 0.106 Uiso 1 1 calc R U . . .
C44 C -0.0258(4) 0.9009(5) 0.9437(5) 0.095(2) Uani 1 1 d . U . . .
C45 C 0.0256(4) 0.9178(5) 0.8853(5) 0.099(2) Uani 1 1 d . U . . .
C46 C 0.0221(4) 1.0001(5) 0.8574(5) 0.095(2) Uani 1 1 d . U . . .
C47 C -0.0081(5) 1.0647(5) 0.7950(5) 0.106(3) Uani 1 1 d . U . . .
H47 H -0.0316 1.0658 0.7605 0.127 Uiso 1 1 calc R U . . .
C48 C 0.0033(4) 1.1258(5) 0.7941(5) 0.101(2) Uani 1 1 d . U . . .
H48 H -0.0108 1.1765 0.7580 0.121 Uiso 1 1 calc R U . . .
C49 C 0.0381(3) 1.1014(4) 0.8531(4) 0.0883(19) Uani 1 1 d . U . . .
C50 C 0.0714(4) 1.1405(5) 0.8733(5) 0.094(2) Uani 1 1 d . U . . .
C51 C 0.1018(4) 0.8631(4) 0.9033(5) 0.090(2) Uani 1 1 d . U . . .
C52 C 0.1568(4) 0.8859(4) 0.8630(4) 0.087(2) Uani 1 1 d . U . . .
H52 H 0.1467 0.9360 0.8261 0.105 Uiso 1 1 calc R U . . .
C53 C 0.2250(4) 0.8367(3) 0.8765(4) 0.0748(18) Uani 1 1 d . U . . .
H53 H 0.2616 0.8524 0.8477 0.090 Uiso 1 1 calc R U . . .
C54 C 0.2412(3) 0.7644(3) 0.9314(3) 0.0587(13) Uani 1 1 d . U . . .
C55 C 0.1870(3) 0.7412(4) 0.9744(4) 0.0751(18) Uani 1 1 d . U . . .
H55 H 0.1980 0.6920 1.0126 0.090 Uiso 1 1 calc R U . . .
C56 C 0.1179(4) 0.7900(4) 0.9610(5) 0.090(2) Uani 1 1 d . U . . .
H56 H 0.0813 0.7745 0.9902 0.108 Uiso 1 1 calc R U . . .
C57 C 0.3151(3) 0.7124(3) 0.9434(3) 0.0495(11) Uani 1 1 d . U . . .
C58 C 0.0047(5) 0.9069(6) 0.8266(6) 0.124(3) Uani 1 1 d . U . . .
H04D H -0.0075 0.8605 0.8471 0.185 Uiso 1 1 calc R U . . .
H04E H 0.0441 0.9019 0.7943 0.185 Uiso 1 1 calc R U . . .
H04F H -0.0360 0.9513 0.8014 0.185 Uiso 1 1 calc R U . . .
C59 C 0.1490(5) 1.1230(6) 0.8418(6) 0.135(4) Uani 1 1 d . U . . .
H03A H 0.1722 1.1519 0.8487 0.203 Uiso 1 1 calc R U . . .
H03B H 0.1466 1.1382 0.7918 0.203 Uiso 1 1 calc R U . . .
H03C H 0.1758 1.0681 0.8655 0.203 Uiso 1 1 calc R U . . .
C60 C 0.0326(5) 1.2279(5) 0.8355(6) 0.126(4) Uani 1 1 d . U . . .
H04A H -0.0133 1.2418 0.8575 0.190 Uiso 1 1 calc R U . . .
H04B H 0.0260 1.2425 0.7864 0.190 Uiso 1 1 calc R U . . .
H04C H 0.0605 1.2547 0.8387 0.190 Uiso 1 1 calc R U . . .
O3 O 0.50569(17) 0.52833(17) 0.85161(15) 0.0412(7) Uani 1 1 d . U . . .
O4 O 0.4374(2) 0.64826(18) 0.79554(17) 0.0526(9) Uani 1 1 d . U . . .
N3 N 0.4879(2) 0.4092(2) 0.60699(18) 0.0373(7) Uani 1 1 d . U . . .
H3N H 0.5065 0.4451 0.5910 0.045 Uiso 1 1 calc R U . . .
N4 N 0.3941(2) 0.5931(2) 0.50763(19) 0.0384(7) Uani 1 1 d . U . . .
H4N H 0.4353 0.5864 0.5202 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5242(3) 0.3348(2) 0.6173(2) 0.0408(9) Uani 1 1 d . U . . .
C22 C 0.4767(3) 0.2975(3) 0.6416(3) 0.0481(10) Uani 1 1 d . U . . .
H22 H 0.4867 0.2452 0.6531 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4097(3) 0.3511(3) 0.6464(2) 0.0470(10) Uani 1 1 d . U . . .
H23 H 0.3672 0.3411 0.6616 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4182(2) 0.4199(3) 0.6252(2) 0.0393(9) Uani 1 1 d . U . . .
C25 C 0.3671(2) 0.4945(3) 0.6245(2) 0.0415(9) Uani 1 1 d . U . . .
C26 C 0.3493(2) 0.5559(3) 0.5506(2) 0.0415(9) Uani 1 1 d . U . . .
C27 C 0.2905(3) 0.5823(3) 0.5120(3) 0.0544(12) Uani 1 1 d . U . . .
H27 H 0.2505 0.5672 0.5278 0.065 Uiso 1 1 calc R U . . .
C28 C 0.3008(3) 0.6359(3) 0.4443(3) 0.0526(12) Uani 1 1 d . U . . .
H28 H 0.2686 0.6631 0.4066 0.063 Uiso 1 1 calc R U . . .
C29 C 0.3650(2) 0.6420(3) 0.4424(2) 0.0412(9) Uani 1 1 d . U . . .
C30 C 0.3971(3) 0.6973(3) 0.3849(2) 0.0456(10) Uani 1 1 d . U . . .
C31 C 0.2983(3) 0.4819(3) 0.6612(3) 0.0533(12) Uani 1 1 d . U . . .
H31A H 0.2783 0.4651 0.6361 0.080 Uiso 1 1 calc R U . . .
H31B H 0.2645 0.5299 0.6613 0.080 Uiso 1 1 calc R U . . .
H31C H 0.3087 0.4426 0.7093 0.080 Uiso 1 1 calc R U . . .
C32 C 0.3698(3) 0.7159(4) 0.3137(3) 0.0640(15) Uani 1 1 d . U . . .
H32A H 0.3924 0.7488 0.2756 0.096 Uiso 1 1 calc R U . . .
H32B H 0.3188 0.7425 0.3112 0.096 Uiso 1 1 calc R U . . .
H32C H 0.3810 0.6682 0.3097 0.096 Uiso 1 1 calc R U . . .
C33 C 0.3728(4) 0.7712(3) 0.3930(4) 0.0686(16) Uani 1 1 d . U . . .
H33A H 0.3866 0.7599 0.4391 0.103 Uiso 1 1 calc R U . . .
H33B H 0.3216 0.7949 0.3884 0.103 Uiso 1 1 calc R U . . .
H33C H 0.3947 0.8063 0.3568 0.103 Uiso 1 1 calc R U . . .
C34 C 0.3958(3) 0.5186(3) 0.6677(2) 0.0415(9) Uani 1 1 d . U . . .
C35 C 0.3701(3) 0.5939(3) 0.6589(2) 0.0469(11) Uani 1 1 d . U . . .
H35 H 0.3367 0.6320 0.6234 0.056 Uiso 1 1 calc R U . . .
C36 C 0.3928(3) 0.6141(3) 0.7015(3) 0.0495(11) Uani 1 1 d . U . . .
H36 H 0.3741 0.6658 0.6951 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4428(3) 0.5599(3) 0.7538(2) 0.0423(9) Uani 1 1 d . U . . .
C38 C 0.4678(3) 0.4848(2) 0.7628(2) 0.0403(9) Uani 1 1 d . U . . .
H38 H 0.5016 0.4469 0.7980 0.048 Uiso 1 1 calc R U . . .
C39 C 0.4445(3) 0.4639(2) 0.7215(2) 0.0403(9) Uani 1 1 d . U . . .
H39 H 0.4616 0.4117 0.7296 0.048 Uiso 1 1 calc R U . . .
C40 C 0.4632(3) 0.5813(3) 0.8011(2) 0.0420(9) Uani 1 1 d . U . . .
O7 O 0.5385(2) 0.66454(19) 0.86750(18) 0.0496(8) Uani 1 1 d . U . . .
O8 O 0.6171(2) 0.59341(19) 0.8170(2) 0.0560(9) Uani 1 1 d . U . . .
N7 N 0.6112(4) 0.9115(3) 0.5118(3) 0.0869(17) Uani 1 1 d . U . . .
H7N H 0.5730 0.9015 0.5316 0.104 Uiso 1 1 calc R U . . .
N8 N 0.5141(4) 1.0133(3) 0.5981(2) 0.0809(15) Uani 1 1 d . U . . .
H8N H 0.4987 0.9809 0.5959 0.097 Uiso 1 1 calc R U . . .
C61 C 0.6367(6) 0.9144(5) 0.4469(4) 0.094(2) Uani 1 1 d . U . . .
C62 C 0.6949(6) 0.9333(6) 0.4354(5) 0.116(3) Uani 1 1 d . U . . .
H62 H 0.7234 0.9401 0.3948 0.139 Uiso 1 1 calc R U . . .
C63 C 0.7067(6) 0.9415(6) 0.4945(4) 0.114(3) Uani 1 1 d . U . . .
H63 H 0.7437 0.9546 0.5000 0.137 Uiso 1 1 calc R U . . .
C64 C 0.6544(6) 0.9267(4) 0.5407(4) 0.091(2) Uani 1 1 d . U . . .
C65 C 0.6402(5) 0.9281(4) 0.6117(3) 0.0854(18) Uani 1 1 d . U . . .
C66 C 0.5826(6) 0.9992(4) 0.6075(3) 0.0832(17) Uani 1 1 d . U . . .
C67 C 0.5840(6) 1.0650(4) 0.6081(3) 0.0867(19) Uani 1 1 d . U . . .
H67 H 0.6243 1.0727 0.6138 0.104 Uiso 1 1 calc R U . . .
C68 C 0.5164(5) 1.1161(4) 0.5988(3) 0.0883(19) Uani 1 1 d . U . . .
H68 H 0.5022 1.1657 0.5969 0.106 Uiso 1 1 calc R U . . .
C69 C 0.4723(5) 1.0845(4) 0.5925(3) 0.0838(17) Uani 1 1 d . U . . .
C70 C 0.3958(6) 1.1107(4) 0.5919(4) 0.092(2) Uani 1 1 d . U . . .
C71 C 0.7085(6) 0.9238(5) 0.6363(4) 0.100(2) Uani 1 1 d . U . . .
H71A H 0.7222 0.9671 0.6020 0.150 Uiso 1 1 calc R U . . .
H71B H 0.7461 0.8758 0.6408 0.150 Uiso 1 1 calc R U . . .
H71C H 0.7002 0.9259 0.6815 0.150 Uiso 1 1 calc R U . . .
C72 C 0.3646(7) 1.1996(5) 0.5581(5) 0.122(3) Uani 1 1 d . U . . .
H72A H 0.3748 1.2184 0.5878 0.182 Uiso 1 1 calc R U . . .
H72B H 0.3137 1.2166 0.5532 0.182 Uiso 1 1 calc R U . . .
H72C H 0.3857 1.2198 0.5120 0.182 Uiso 1 1 calc R U . . .
C73 C 0.3679(7) 1.0810(6) 0.6691(4) 0.124(3) Uani 1 1 d . U . . .
H73A H 0.3881 1.0250 0.6922 0.186 Uiso 1 1 calc R U . . .
H73B H 0.3166 1.0972 0.6688 0.186 Uiso 1 1 calc R U . . .
H73C H 0.3817 1.1023 0.6943 0.186 Uiso 1 1 calc R U . . .
C74 C 0.6242(5) 0.8567(4) 0.6670(3) 0.0761(18) Uani 1 1 d . U . . .
C75 C 0.5814(4) 0.8590(3) 0.7238(3) 0.0764(19) Uani 1 1 d . U . . .
H75 H 0.5600 0.9058 0.7279 0.092 Uiso 1 1 calc R U . . .
C76 C 0.5695(4) 0.7937(3) 0.7748(3) 0.0662(16) Uani 1 1 d . U . . .
H76 H 0.5406 0.7960 0.8138 0.079 Uiso 1 1 calc R U . . .
C77 C 0.6001(3) 0.7248(3) 0.7690(3) 0.0533(12) Uani 1 1 d . U . . .
C78 C 0.6440(3) 0.7217(3) 0.7134(3) 0.0573(13) Uani 1 1 d . U . . .
H78 H 0.6667 0.6745 0.7101 0.069 Uiso 1 1 calc R U . . .
C79 C 0.6553(4) 0.7875(3) 0.6624(3) 0.0690(17) Uani 1 1 d . U . . .
H79 H 0.6847 0.7850 0.6237 0.083 Uiso 1 1 calc R U . . .
C80 C 0.5839(3) 0.6556(3) 0.8218(2) 0.0467(10) Uani 1 1 d . U . . .
O9 O 0.5953(2) 0.36004(18) 0.89434(17) 0.0466(7) Uani 1 1 d . U . . .
O10 O 0.5235(2) 0.37416(19) 0.98122(17) 0.0489(8) Uani 1 1 d . U . . .
N9 N 0.4001(2) 0.0904(2) 1.02068(19) 0.0420(8) Uani 1 1 d . U . . .
H9N H 0.4442 0.0825 1.0262 0.050 Uiso 1 1 calc R U . . .
N10 N 0.5076(2) 0.0849(2) 0.88620(19) 0.0419(8) Uani 1 1 d . U . . .
H10N H 0.5264 0.0788 0.9228 0.050 Uiso 1 1 calc R U . . .
C81 C 0.3590(3) 0.0540(3) 1.0711(2) 0.0452(10) Uani 1 1 d . U . . .
C82 C 0.2945(3) 0.0810(3) 1.0432(3) 0.0559(12) Uani 1 1 d . U . . .
H82 H 0.2557 0.0657 1.0661 0.067 Uiso 1 1 calc R U . . .
C83 C 0.2960(3) 0.1367(3) 0.9728(3) 0.0554(12) Uani 1 1 d . U . . .
H83 H 0.2581 0.1654 0.9407 0.066 Uiso 1 1 calc R U . . .
C84 C 0.3617(3) 0.1416(3) 0.9599(2) 0.0445(10) Uani 1 1 d . U . . .
C85 C 0.3940(3) 0.1876(3) 0.8937(2) 0.0456(10) Uani 1 1 d . U . . .
C86 C 0.4419(3) 0.1347(3) 0.8609(2) 0.0427(9) Uani 1 1 d . U . . .
C87 C 0.4322(3) 0.1271(3) 0.8040(3) 0.0518(11) Uani 1 1 d . U . . .
H87 H 0.3915 0.1546 0.7755 0.062 Uiso 1 1 calc R U . . .
C88 C 0.4941(3) 0.0705(3) 0.7954(3) 0.0539(12) Uani 1 1 d . U . . .
H88 H 0.5019 0.0532 0.7602 0.065 Uiso 1 1 calc R U . . .
C89 C 0.5402(3) 0.0455(3) 0.8463(2) 0.0464(10) Uani 1 1 d . U . . .
C90 C 0.6170(3) -0.0033(3) 0.8543(3) 0.0511(11) Uani 1 1 d . U . . .
C91 C 0.3337(3) 0.2501(3) 0.8425(3) 0.0546(12) Uani 1 1 d . U . . .
H91A H 0.3091 0.2258 0.8303 0.082 Uiso 1 1 calc R U . . .
H91B H 0.3530 0.2821 0.8001 0.082 Uiso 1 1 calc R U . . .
H91C H 0.3007 0.2818 0.8645 0.082 Uiso 1 1 calc R U . . .
C92 C 0.6318(4) -0.0546(4) 0.8167(3) 0.0730(18) Uani 1 1 d . U . . .
H92A H 0.6817 -0.0865 0.8213 0.109 Uiso 1 1 calc R U . . .
H92B H 0.6199 -0.0224 0.7673 0.109 Uiso 1 1 calc R U . . .
H92C H 0.6034 -0.0874 0.8378 0.109 Uiso 1 1 calc R U . . .
C93 C 0.6599(4) 0.0504(4) 0.8188(3) 0.0737(17) Uani 1 1 d . U . . .
H93A H 0.6515 0.0824 0.8431 0.111 Uiso 1 1 calc R U . . .
H93B H 0.6453 0.0832 0.7700 0.111 Uiso 1 1 calc R U . . .
H93C H 0.7100 0.0198 0.8208 0.111 Uiso 1 1 calc R U . . .
C94 C 0.4337(3) 0.2284(3) 0.9067(2) 0.0436(10) Uani 1 1 d . U . . .
C95 C 0.4877(3) 0.2472(2) 0.8617(2) 0.0426(10) Uani 1 1 d . U . . .
H95 H 0.5000 0.2335 0.8238 0.051 Uiso 1 1 calc R U . . .
C96 C 0.5238(3) 0.2859(3) 0.8711(2) 0.0448(10) Uani 1 1 d . U . . .
H96 H 0.5609 0.2975 0.8404 0.054 Uiso 1 1 calc R U . . .
C97 C 0.5054(3) 0.3076(2) 0.9259(2) 0.0430(10) Uani 1 1 d . U . . .
C98 C 0.4508(3) 0.2902(3) 0.9700(2) 0.0472(11) Uani 1 1 d . U . . .
H98 H 0.4374 0.3054 1.0069 0.057 Uiso 1 1 calc R U . . .
C99 C 0.4151(3) 0.2506(3) 0.9606(2) 0.0477(11) Uani 1 1 d . U . . .
H99 H 0.3780 0.2389 0.9914 0.057 Uiso 1 1 calc R U . . .
C100 C 0.5440(3) 0.3497(2) 0.9347(2) 0.0440(10) Uani 1 1 d . U . . .
O26 O 0.56503(16) 0.50504(16) 0.97291(14) 0.0360(6) Uani 1 1 d . U . . .
Pr1 Pr 0.63163(2) 0.45980(2) 0.88764(2) 0.03461(7) Uani 1 1 d . U . . .
Pr2 Pr 0.45233(2) 0.60465(2) 0.92593(2) 0.03387(7) Uani 1 1 d . U . . .
O1B O 0.9737(12) 0.5974(12) 0.7916(13) 0.191(8) Uani 0.5 1 d . U P . .
O2B O 1.0412(10) 0.6138(9) 0.8443(11) 0.148(6) Uani 0.5 1 d . U P . .
N1B N 0.8925(7) 0.9741(8) 0.5217(7) 0.083(3) Uani 0.5 1 d . U P . .
H1BN H 0.9321 0.9346 0.5318 0.100 Uiso 0.5 1 calc R U P . .
N2BN N 0.9968(7) 0.9860(7) 0.6139(6) 0.078(3) Uani 0.5 1 d . U P . .
H2BN H 1.0140 0.9495 0.5997 0.094 Uiso 0.5 1 calc R U P . .
C1B C 0.8639(9) 1.0140(9) 0.4597(9) 0.085(3) Uani 0.5 1 d . U P . .
C2B C 0.8068(9) 1.0658(10) 0.4643(9) 0.088(4) Uani 0.5 1 d . U P . .
H2B H 0.7742 1.1033 0.4279 0.106 Uiso 0.5 1 calc R U P . .
C3B C 0.8015(9) 1.0566(9) 0.5336(8) 0.081(3) Uani 0.5 1 d . U P . .
H3B H 0.7648 1.0869 0.5526 0.097 Uiso 0.5 1 calc R U P . .
C4B C 0.8564(8) 0.9991(8) 0.5666(8) 0.074(3) Uani 0.5 1 d . U P . .
C5B C 0.8798(9) 0.9709(9) 0.6434(8) 0.082(3) Uani 0.5 1 d . U P . .
C6B C 0.9319(8) 1.0071(8) 0.6375(7) 0.075(3) Uani 0.5 1 d . U P . .
C7B C 0.9223(9) 1.0693(9) 0.6495(8) 0.084(3) Uani 0.5 1 d . U P . .
H7B H 0.8799 1.0991 0.6636 0.101 Uiso 0.5 1 calc R U P . .
C8B C 0.9879(9) 1.0801(9) 0.6366(9) 0.087(4) Uani 0.5 1 d . U P . .
H8B H 0.9967 1.1177 0.6430 0.105 Uiso 0.5 1 calc R U P . .
C9B C 1.0365(9) 1.0294(9) 0.6140(8) 0.084(3) Uani 0.5 1 d . U P . .
C10B C 1.1051(10) 1.0167(11) 0.5977(11) 0.099(4) Uani 0.5 1 d . U P . .
C11B C 0.9112(9) 0.8831(10) 0.6817(9) 0.089(3) Uani 0.5 1 d . U P . .
C12B C 0.8896(11) 0.8347(12) 0.6716(12) 0.109(5) Uani 0.5 1 d . U P . .
H12D H 0.8572 0.8556 0.6352 0.131 Uiso 0.5 1 calc R U P . .
C13B C 0.9131(12) 0.7572(12) 0.7120(13) 0.120(5) Uani 0.5 1 d . U P . .
H13D H 0.8924 0.7266 0.7072 0.143 Uiso 0.5 1 calc R U P . .
C14B C 0.9673(12) 0.7224(13) 0.7605(13) 0.119(5) Uani 0.5 1 d . U P . .
C15B C 0.9921(11) 0.7681(11) 0.7674(11) 0.102(4) Uani 0.5 1 d . U P . .
H15B H 1.0303 0.7470 0.7980 0.123 Uiso 0.5 1 calc R U P . .
C16B C 0.9621(11) 0.8481(12) 0.7292(11) 0.107(5) Uani 0.5 1 d . U P . .
H16B H 0.9791 0.8792 0.7378 0.128 Uiso 0.5 1 calc R U P . .
C17B C 0.9978(14) 0.6382(15) 0.7970(15) 0.133(6) Uani 0.5 1 d . U P . .
C18B C 0.8176(8) 0.9996(10) 0.6867(9) 0.089(4) Uani 0.5 1 d . U P . .
H18A H 0.7797 0.9825 0.6870 0.133 Uiso 0.5 1 calc R U P . .
H18B H 0.8005 1.0556 0.6660 0.133 Uiso 0.5 1 calc R U P . .
H18C H 0.8331 0.9790 0.7346 0.133 Uiso 0.5 1 calc R U P . .
C19B C 1.1167(13) 1.0873(13) 0.5796(13) 0.130(6) Uani 0.5 1 d . U P . .
H19A H 1.0814 1.1304 0.5455 0.196 Uiso 0.5 1 calc R U P . .
H19B H 1.1637 1.0838 0.5594 0.196 Uiso 0.5 1 calc R U P . .
H19C H 1.1127 1.0951 0.6216 0.196 Uiso 0.5 1 calc R U P . .
C20B C 1.1457(12) 0.9516(15) 0.6618(12) 0.135(7) Uani 0.5 1 d . U P . .
H20A H 1.1301 0.9643 0.7016 0.202 Uiso 0.5 1 calc R U P . .
H20B H 1.1960 0.9433 0.6538 0.202 Uiso 0.5 1 calc R U P . .
H20C H 1.1375 0.9050 0.6716 0.202 Uiso 0.5 1 calc R U P . .
O1E O 0.5311(6) 0.5347(9) 0.5664(7) 0.037(3) Uani 0.5 1 d D U P A 1
N1E N 0.5992(4) 0.5907(4) 0.5814(4) 0.0481(18) Uani 0.5 1 d D U P A 1
C1E C 0.5503(6) 0.5587(6) 0.5975(7) 0.059(4) Uani 0.5 1 d D U P A 1
H1E H 0.5269 0.5543 0.6407 0.071 Uiso 0.5 1 calc R U P A 1
C2E C 0.6406(8) 0.6022(9) 0.5175(6) 0.087(4) Uani 0.5 1 d D U P A 1
H2E1 H 0.6529 0.5579 0.5076 0.130 Uiso 0.5 1 calc R U P A 1
H2E2 H 0.6836 0.6081 0.5232 0.130 Uiso 0.5 1 calc R U P A 1
H2E3 H 0.6131 0.6485 0.4788 0.130 Uiso 0.5 1 calc R U P A 1
C3E C 0.6137(7) 0.6164(7) 0.6284(6) 0.069(3) Uani 0.5 1 d D U P A 1
H3E1 H 0.5896 0.5977 0.6729 0.103 Uiso 0.5 1 calc R U P A 1
H3E2 H 0.5969 0.6725 0.6072 0.103 Uiso 0.5 1 calc R U P A 1
H3E3 H 0.6644 0.5962 0.6365 0.103 Uiso 0.5 1 calc R U P A 1
O1F O 0.5347(8) 0.5396(10) 0.5697(8) 0.061(5) Uani 0.5 1 d D U P B 2
N1F N 0.5458(4) 0.6246(4) 0.5979(3) 0.052(2) Uani 0.5 1 d D U P B 2
C1F C 0.5576(5) 0.5534(5) 0.6082(6) 0.040(3) Uani 0.5 1 d D U P B 2
H1F H 0.5851 0.5118 0.6471 0.047 Uiso 0.5 1 calc R U P B 2
C2F C 0.5034(6) 0.6912(5) 0.5388(5) 0.063(3) Uani 0.5 1 d D U P B 2
H2F1 H 0.5093 0.6786 0.4993 0.095 Uiso 0.5 1 calc R U P B 2
H2F2 H 0.5188 0.7345 0.5251 0.095 Uiso 0.5 1 calc R U P B 2
H2F3 H 0.4538 0.7050 0.5524 0.095 Uiso 0.5 1 calc R U P B 2
C3F C 0.5735(7) 0.6402(6) 0.6449(5) 0.059(3) Uani 0.5 1 d D U P B 2
H3F1 H 0.5993 0.5918 0.6829 0.088 Uiso 0.5 1 calc R U P B 2
H3F2 H 0.5346 0.6708 0.6642 0.088 Uiso 0.5 1 calc R U P B 2
H3F3 H 0.6053 0.6685 0.6191 0.088 Uiso 0.5 1 calc R U P B 2
O1C O 0.5438(2) 0.0765(2) 1.01188(18) 0.0528(8) Uani 1 1 d D U . . .
N1C N 0.6133(3) 0.0518(3) 1.0945(3) 0.0667(13) Uani 1 1 d D U . . .
C1C C 0.5965(3) 0.0383(3) 1.0466(3) 0.0529(11) Uani 1 1 d D U . . .
C2C C 0.5640(4) 0.1113(5) 1.1151(4) 0.090(2) Uani 1 1 d D U . . .
H2C1 H 0.5197 0.1346 1.0898 0.136 Uiso 1 1 d R U . . .
H2C2 H 0.5842 0.1506 1.1035 0.136 Uiso 1 1 d R U . . .
H2C3 H 0.5551 0.0886 1.1654 0.136 Uiso 1 1 d R U . . .
C3C C 0.6759(4) 0.0004(5) 1.1379(4) 0.091(2) Uani 1 1 d D U . . .
H3C1 H 0.7139 -0.0195 1.1101 0.136 Uiso 1 1 d R U . . .
H3C2 H 0.6655 -0.0422 1.1777 0.136 Uiso 1 1 d R U . . .
H3C3 H 0.6904 0.0288 1.1549 0.136 Uiso 1 1 d R U . . .
O1H O 0.9208(2) 0.5312(2) 0.5786(2) 0.0615(10) Uani 1 1 d D U . . .
C1H C 0.9200(3) 0.5921(3) 0.5710(3) 0.079(2) Uani 1 1 d D U . . .
H1H H 0.9615 0.6039 0.5533 0.095 Uiso 1 1 calc R U . . .
N1H N 0.8665(4) 0.6436(4) 0.5851(4) 0.138(4) Uani 1 1 d D U . . .
C2H C 0.8001(6) 0.6265(8) 0.6129(10) 0.297(15) Uani 1 1 d D U . . .
H2H1 H 0.8041 0.5791 0.6116 0.446 Uiso 1 1 d R U . . .
H2H2 H 0.7606 0.6689 0.5837 0.446 Uiso 1 1 d R U . . .
H2H3 H 0.7921 0.6207 0.6610 0.446 Uiso 1 1 d R U . . .
C3H C 0.8718(7) 0.7164(5) 0.5734(6) 0.197(8) Uani 1 1 d D U . . .
H3H1 H 0.8825 0.7124 0.6177 0.296 Uiso 1 1 d R U . . .
H3H2 H 0.8272 0.7583 0.5552 0.296 Uiso 1 1 d R U . . .
H3H3 H 0.9094 0.7267 0.5398 0.296 Uiso 1 1 d R U . . .
O1D O 0.1144(2) 0.9067(3) 1.0218(3) 0.0913(17) Uani 1 1 d D U . . .
N1D N 0.1893(2) 0.8594(2) 1.1100(3) 0.0879(18) Uani 1 1 d D U . . .
C1D C 0.1302(3) 0.9062(3) 1.0731(3) 0.099(2) Uani 1 1 d D U . . .
C2D C 0.2426(4) 0.8023(4) 1.0895(5) 0.108(3) Uani 1 1 d D U . . .
H2D1 H 0.2200 0.7839 1.0676 0.129 Uiso 1 1 calc R U . . .
H2D2 H 0.2691 0.7580 1.1309 0.129 Uiso 1 1 calc R U . . .
C3D C 0.2936(5) 0.8410(6) 1.0362(7) 0.135(4) Uani 1 1 d D U . . .
H3D1 H 0.2662 0.8890 0.9988 0.203 Uiso 1 1 d R U . . .
H3D2 H 0.3252 0.8064 1.0162 0.203 Uiso 1 1 d R U . . .
H3D3 H 0.3213 0.8516 1.0602 0.203 Uiso 1 1 d R U . . .
C4D C 0.2017(4) 0.8649(5) 1.1724(4) 0.102(2) Uani 1 1 d D U . . .
H4D1 H 0.1692 0.9143 1.1719 0.122 Uiso 1 1 calc R U . . .
H4D2 H 0.2504 0.8634 1.1713 0.122 Uiso 1 1 calc R U . . .
C5D C 0.1903(5) 0.7981(6) 1.2403(6) 0.128(4) Uani 1 1 d D U . . .
H5D1 H 0.1432 0.7978 1.2396 0.192 Uiso 1 1 d R U . . .
H5D2 H 0.1951 0.8045 1.2811 0.192 Uiso 1 1 d R U . . .
H5D3 H 0.2254 0.7495 1.2426 0.192 Uiso 1 1 d R U . . .
O1I O 0.4890(4) 0.8947(3) 0.5880(2) 0.115(2) Uani 1 1 d D U . . .
N1I N 0.3986(6) 0.8525(4) 0.6172(6) 0.202(5) Uani 1 1 d D U . . .
C1I C 0.4450(5) 0.8809(4) 0.5736(4) 0.147(4) Uani 1 1 d D U . . .
H1I H 0.4427 0.8911 0.5263 0.177 Uiso 1 1 calc R U . . .
C2I C 0.3959(9) 0.8322(8) 0.7028(8) 0.222(7) Uani 1 1 d . U . . .
H2I1 H 0.4143 0.8660 0.7079 0.332 Uiso 1 1 d R U . . .
H2I2 H 0.4244 0.7787 0.7304 0.332 Uiso 1 1 d R U . . .
H2I3 H 0.3471 0.8417 0.7193 0.332 Uiso 1 1 d R U . . .
C3I C 0.3458(11) 0.8391(9) 0.5867(12) 0.356(16) Uani 1 1 d . U . . .
H3I1 H 0.3139 0.8179 0.6227 0.534 Uiso 1 1 d R U . . .
H3I2 H 0.3720 0.8035 0.5660 0.534 Uiso 1 1 d R U . . .
H3I3 H 0.3185 0.8882 0.5503 0.534 Uiso 1 1 d R U . . .
O1G O 0.9649(6) 0.1364(7) 0.4302(7) 0.097(3) Uani 0.5 1 d . U P . .
N1G N 0.8613(7) 0.2230(7) 0.4392(7) 0.082(3) Uani 0.5 1 d . U P . .
C1G C 0.9165(9) 0.1624(8) 0.4632(8) 0.082(4) Uani 0.5 1 d . U P . .
H1G H 0.9198 0.1348 0.5125 0.098 Uiso 0.5 1 calc R U P . .
C2G C 0.8511(14) 0.2766(14) 0.3684(11) 0.147(10) Uani 0.5 1 d . U P . .
H2G1 H 0.8115 0.3230 0.3647 0.221 Uiso 0.5 1 d R U P . .
H2G2 H 0.8407 0.2547 0.3416 0.221 Uiso 0.5 1 d R U P . .
H2G3 H 0.8936 0.2892 0.3498 0.221 Uiso 0.5 1 d R U P . .
C3G C 0.8034(10) 0.2414(9) 0.4779(10) 0.106(6) Uani 0.5 1 d . U P . .
H3G1 H 0.8117 0.2048 0.5271 0.159 Uiso 0.5 1 d R U P . .
H3G2 H 0.7636 0.2397 0.4608 0.159 Uiso 0.5 1 d R U P . .
H3G3 H 0.7927 0.2931 0.4732 0.159 Uiso 0.5 1 d R U P . .
O1A O 0.3539(5) 0.5659(5) 0.9089(5) 0.056(2) Uiso 0.6 1 d D U P C 1
N1A N 0.2714(6) 0.5503(6) 0.8681(5) 0.118(4) Uiso 0.6 1 d D U P C 1
C1A C 0.3370(5) 0.5308(6) 0.8885(5) 0.080(3) Uiso 0.6 1 d D U P C 1
C2A C 0.2164(7) 0.6205(10) 0.8716(12) 0.162(7) Uiso 0.6 1 d D U P C 1
H2T1 H 0.1715 0.6282 0.8555 0.244 Uiso 0.5 1 calc R U P C 1
H2T2 H 0.2116 0.6143 0.9198 0.244 Uiso 0.5 1 calc R U P C 1
H2T3 H 0.2303 0.6651 0.8418 0.244 Uiso 0.5 1 calc R U P C 1
C3A C 0.2607(10) 0.4985(11) 0.8441(10) 0.195(9) Uiso 0.6 1 d D U P C 1
H3T4 H 0.2116 0.5177 0.8306 0.293 Uiso 0.5 1 calc R U P C 1
H3T5 H 0.2912 0.4974 0.8040 0.293 Uiso 0.5 1 calc R U P C 1
H3T6 H 0.2725 0.4467 0.8821 0.293 Uiso 0.5 1 calc R U P C 1
O1AB O 0.3560(6) 0.5794(7) 0.8988(7) 0.050(3) Uiso 0.4 1 d D U P C 2
N1AB N 0.2578(8) 0.6046(10) 0.8477(8) 0.125(5) Uiso 0.4 1 d D U P C 2
C1AB C 0.3089(7) 0.6225(9) 0.8585(7) 0.098(4) Uiso 0.4 1 d D U P C 2
C2AB C 0.2603(16) 0.5246(12) 0.8895(16) 0.148(8) Uiso 0.4 1 d D U P C 2
H2R1 H 0.2213 0.5168 0.8775 0.223 Uiso 0.5 1 d R U P C 2
H2R2 H 0.3049 0.4871 0.8844 0.223 Uiso 0.5 1 d R U P C 2
H2R3 H 0.2551 0.5181 0.9378 0.223 Uiso 0.5 1 d R U P C 2
C3AB C 0.2074(12) 0.6716(14) 0.7943(13) 0.170(10) Uiso 0.4 1 d D U P C 2
H2R4 H 0.1718 0.6542 0.7895 0.255 Uiso 0.5 1 d R U P C 2
H2R5 H 0.1845 0.7162 0.8044 0.255 Uiso 0.5 1 d R U P C 2
H2R6 H 0.2341 0.6856 0.7507 0.255 Uiso 0.5 1 d R U P C 2
O1AA O 0.7159(3) 0.4911(3) 0.9303(3) 0.0875(15) Uani 1 1 d D U . . .
N1AA N 0.7510(6) 0.5978(7) 0.8887(6) 0.114(5) Uiso 0.5 1 d D . P . .
C1AA C 0.7480(6) 0.5339(6) 0.8938(6) 0.116(6) Uiso 0.5 1 d D . P . .
H1AA H 0.7781 0.5173 0.8613 0.139 Uiso 0.5 1 calc R U P . .
C2AA C 0.7102(9) 0.6360(9) 0.9324(9) 0.101(5) Uiso 0.5 1 d D . P . .
H2A4 H 0.7232 0.6015 0.9813 0.151 Uiso 0.5 1 d R U P . .
H2A5 H 0.6600 0.6492 0.9265 0.151 Uiso 0.5 1 d R U P . .
H2A6 H 0.7199 0.6827 0.9188 0.151 Uiso 0.5 1 d R U P . .
C3AA C 0.7951(11) 0.6386(10) 0.8391(11) 0.177(12) Uiso 0.5 1 d D . P . .
H3A4 H 0.8385 0.6251 0.8620 0.265 Uiso 0.5 1 d R U P . .
H3A5 H 0.7699 0.6940 0.8211 0.265 Uiso 0.5 1 d R U P . .
H3A6 H 0.8067 0.6238 0.8005 0.265 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C20 1.251(6) . ?
O1 Pr1 2.519(3) . ?
O2 C20 1.267(6) . ?
O2 Pr1 2.459(4) . ?
N1 C1 1.370(7) . ?
N1 C4 1.379(7) . ?
N1 H1N 0.8800 . ?
N2 C6 1.373(7) . ?
N2 C9 1.376(7) . ?
N2 H2N 0.8800 . ?
C1 C2 1.374(8) . ?
C1 C10 1.514(9) 2_766 ?
C2 C3 1.412(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.516(8) . ?
C5 C6 1.507(8) . ?
C5 C14 1.547(6) . ?
C5 C11 1.553(8) . ?
C6 C7 1.367(8) . ?
C7 C8 1.426(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.495(9) . ?
C10 C1 1.514(9) 2_766 ?
C10 C13 1.545(10) . ?
C10 C12 1.564(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.387(7) . ?
C14 C15 1.398(7) . ?
C15 C16 1.387(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(7) . ?
C17 C20 1.511(6) . ?
C18 C19 1.398(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
O5 C57 1.292(6) . ?
O5 Pr1 2.459(3) 2_667 ?
O5 Pr2 2.742(3) . ?
O6 C57 1.261(7) . ?
O6 Pr2 2.465(3) . ?
C43 C44 1.378(11) . ?
C43 C42 1.395(14) . ?
C43 H5 0.9500 . ?
N6 C46 1.305(12) . ?
N6 C49 1.409(9) . ?
N6 H6 0.8800 . ?
C42 C41 1.381(13) . ?
C42 H42 0.9500 . ?
C41 N5 1.356(9) . ?
C41 C50 1.472(13) 2_577 ?
N5 C44 1.404(12) . ?
N5 H43 0.8800 . ?
C44 C45 1.498(13) . ?
C45 C46 1.524(12) . ?
C45 C51 1.534(10) . ?
C45 C58 1.549(15) . ?
C46 C47 1.417(11) . ?
C47 C48 1.386(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.359(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.492(13) . ?
C50 C41 1.472(13) 2_577 ?
C50 C60 1.546(11) . ?
C50 C59 1.597(12) . ?
C51 C52 1.400(11) . ?
C51 C56 1.419(10) . ?
C52 C53 1.371(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.410(9) . ?
C54 C57 1.475(7) . ?
C55 C56 1.383(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C58 H04D 0.9800 . ?
C58 H04E 0.9800 . ?
C58 H04F 0.9800 . ?
C59 H03A 0.9800 . ?
C59 H03B 0.9800 . ?
C59 H03C 0.9800 . ?
C60 H04A 0.9800 . ?
C60 H04B 0.9800 . ?
C60 H04C 0.9800 . ?
O3 C40 1.292(6) . ?
O3 Pr1 2.497(3) . ?
O3 Pr2 2.597(3) . ?
O4 C40 1.251(5) . ?
O4 Pr2 2.568(3) . ?
N3 C21 1.374(6) . ?
N3 C24 1.380(6) . ?
N3 H3N 0.8800 . ?
N4 C29 1.377(6) . ?
N4 C26 1.382(6) . ?
N4 H4N 0.8800 . ?
C21 C22 1.374(7) . ?
C21 C30 1.500(7) 2_666 ?
C22 C23 1.429(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.507(6) . ?
C25 C26 1.514(6) . ?
C25 C34 1.535(6) . ?
C25 C31 1.554(7) . ?
C26 C27 1.378(7) . ?
C27 C28 1.417(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.518(7) . ?
C30 C21 1.500(7) 2_666 ?
C30 C33 1.521(7) . ?
C30 C32 1.557(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.391(7) . ?
C34 C39 1.405(6) . ?
C35 C36 1.387(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.400(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(6) . ?
C37 C40 1.468(6) . ?
C38 C39 1.380(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
O7 C80 1.262(6) . ?
O7 Pr2 2.412(3) . ?
O8 C80 1.262(6) . ?
O8 Pr1 2.422(3) . ?
N7 C64 1.379(11) . ?
N7 C61 1.390(8) . ?
N7 H7N 0.8800 . ?
N8 C66 1.362(11) . ?
N8 C69 1.367(9) . ?
N8 H8N 0.8800 . ?
C61 C62 1.356(13) . ?
C61 C70 1.523(12) 2_676 ?
C62 C63 1.438(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.360(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.522(9) . ?
C65 C66 1.480(11) . ?
C65 C74 1.543(8) . ?
C65 C71 1.553(13) . ?
C66 C67 1.400(9) . ?
C67 C68 1.372(13) . ?
C67 H67 0.9500 . ?
C68 C69 1.373(12) . ?
C68 H68 0.9500 . ?
C69 C70 1.460(13) . ?
C70 C61 1.523(12) 2_676 ?
C70 C72 1.555(12) . ?
C70 C73 1.574(10) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.387(8) . ?
C74 C79 1.388(8) . ?
C75 C76 1.388(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.394(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.380(7) . ?
C77 C80 1.496(6) . ?
C78 C79 1.390(7) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
O9 C100 1.267(6) . ?
O9 Pr1 2.428(3) . ?
O10 C100 1.268(5) . ?
O10 Pr2 2.418(3) 2_667 ?
N9 C81 1.377(6) . ?
N9 C84 1.386(6) . ?
N9 H9N 0.8800 . ?
N10 C86 1.369(7) . ?
N10 C89 1.378(6) . ?
N10 H10N 0.8800 . ?
C81 C82 1.360(8) . ?
C81 C90 1.508(7) 2_657 ?
C82 C83 1.434(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.368(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.521(7) . ?
C85 C86 1.528(7) . ?
C85 C94 1.531(7) . ?
C85 C91 1.546(7) . ?
C86 C87 1.370(6) . ?
C87 C88 1.421(8) . ?
C87 H87 0.9500 . ?
C88 C89 1.361(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.507(8) . ?
C90 C81 1.508(7) 2_657 ?
C90 C92 1.542(8) . ?
C90 C93 1.545(8) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C99 1.389(6) . ?
C94 C95 1.394(7) . ?
C95 C96 1.393(7) . ?
C95 H95 0.9500 . ?
C96 C97 1.400(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.387(7) . ?
C97 C100 1.491(7) . ?
C98 C99 1.402(7) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
O26 Pr1 2.426(3) . ?
O26 Pr2 2.436(3) 2_667 ?
O26 Pr2 2.437(3) . ?
Pr1 O5 2.459(3) 2_667 ?
Pr1 O1AA 2.522(5) . ?
Pr1 Pr2 3.9181(3) 2_667 ?
Pr2 O10 2.418(3) 2_667 ?
Pr2 O26 2.436(3) 2_667 ?
Pr2 O1AB 2.476(12) . ?
Pr2 O1A 2.604(9) . ?
Pr2 Pr1 3.9181(3) 2_667 ?
Pr2 Pr2 4.0039(4) 2_667 ?
O1B C17B 1.20(3) . ?
O2B C17B 1.27(3) . ?
N1B C4B 1.296(18) . ?
N1B C1B 1.31(2) . ?
N1B H1BN 0.8800 . ?
N2BN C6B 1.326(18) . ?
N2BN C9B 1.45(2) . ?
N2BN H2BN 0.8800 . ?
C1B C2B 1.28(2) . ?
C1B C10B 1.58(2) 2_776 ?
C2B C3B 1.41(2) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.30(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.58(2) . ?
C5B C6B 1.50(2) . ?
C5B C18B 1.54(2) . ?
C5B C11B 1.54(2) . ?
C6B C7B 1.38(2) . ?
C7B C8B 1.42(2) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.36(2) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.35(2) . ?
C10B C19B 1.46(3) . ?
C10B C20B 1.51(3) . ?
C10B C1B 1.58(2) 2_776 ?
C11B C16B 1.34(3) . ?
C11B C12B 1.37(3) . ?
C12B C13B 1.37(3) . ?
C12B H12D 0.9500 . ?
C13B C14B 1.40(3) . ?
C13B H13D 0.9500 . ?
C14B C15B 1.32(3) . ?
C14B C17B 1.48(3) . ?
C15B C16B 1.41(3) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
O1E C1E 1.198(7) . ?
N1E C1E 1.335(7) . ?
N1E C2E 1.457(7) . ?
N1E C3E 1.469(7) . ?
C1E H1E 0.9500 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
C3E H3E1 0.9800 . ?
C3E H3E2 0.9800 . ?
C3E H3E3 0.9800 . ?
O1F C1F 1.212(7) . ?
N1F C1F 1.336(7) . ?
N1F C3F 1.461(7) . ?
N1F C2F 1.470(7) . ?
C1F H1F 0.9500 . ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
C3F H3F1 0.9800 . ?
C3F H3F2 0.9800 . ?
C3F H3F3 0.9800 . ?
O1C C1C 1.205(5) . ?
N1C C1C 1.326(5) . ?
N1C C3C 1.462(6) . ?
N1C C2C 1.470(6) . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9799 . ?
C2C H2C3 0.9801 . ?
C3C H3C1 0.9799 . ?
C3C H3C2 0.9799 . ?
C3C H3C3 0.9802 . ?
O1H C1H 1.206(6) . ?
C1H N1H 1.320(6) . ?
C1H H1H 0.9500 . ?
N1H C3H 1.478(7) . ?
N1H C2H 1.504(7) . ?
C2H H2H1 0.9799 . ?
C2H H2H2 0.9801 . ?
C2H H2H3 0.9798 . ?
C3H H3H1 0.9800 . ?
C3H H3H2 0.9800 . ?
C3H H3H3 0.9800 . ?
O1D C1D 1.207(7) . ?
N1D C1D 1.336(6) . ?
N1D C2D 1.462(6) . ?
N1D C4D 1.482(7) . ?
C2D C3D 1.569(10) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9801 . ?
C3D H3D3 0.9801 . ?
C4D C5D 1.554(10) . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
C5D H5D1 0.9802 . ?
C5D H5D2 0.9799 . ?
C5D H5D3 0.9800 . ?
O1I C1I 1.182(7) . ?
N1I C1I 1.328(7) . ?
N1I C3I 1.54(2) . ?
N1I C2I 1.69(2) . ?
C1I H1I 0.9500 . ?
C2I H2I1 0.9802 . ?
C2I H2I2 0.9800 . ?
C2I H2I3 0.9800 . ?
C3I H3I1 0.9799 . ?
C3I H3I2 0.9799 . ?
C3I H3I3 0.9801 . ?
O1G C1G 1.219(17) . ?
N1G C1G 1.291(19) . ?
N1G C3G 1.36(2) . ?
N1G C2G 1.41(2) . ?
C1G H1G 0.9500 . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C2G H2G3 0.9799 . ?
C3G H3G1 0.9799 . ?
C3G H3G2 0.9802 . ?
C3G H3G3 0.9800 . ?
O1A C1A 1.192(7) . ?
N1A C1A 1.347(8) . ?
N1A C2A 1.498(7) . ?
N1A C3A 1.502(7) . ?
C2A H2T1 0.9800 . ?
C2A H2T2 0.9800 . ?
C2A H2T3 0.9800 . ?
C3A H3T4 0.9800 . ?
C3A H3T5 0.9800 . ?
C3A H3T6 0.9800 . ?
O1AB C1AB 1.191(8) . ?
N1AB C1AB 1.338(8) . ?
N1AB C2AB 1.482(8) . ?
N1AB C3AB 1.482(8) . ?
C2AB H2R1 0.9800 . ?
C2AB H2R2 0.9800 . ?
C2AB H2R3 0.9800 . ?
C3AB H2R4 0.9800 . ?
C3AB H2R5 0.9800 . ?
C3AB H2R6 0.9800 . ?
O1AA C1AA 1.223(8) . ?
N1AA C1AA 1.323(8) . ?
N1AA C3AA 1.457(8) . ?
N1AA C2AA 1.461(8) . ?
C1AA H1AA 0.9500 . ?
C2AA H2A4 0.9800 . ?
C2AA H2A5 0.9800 . ?
C2AA H2A6 0.9800 . ?
C3AA H3A4 0.9801 . ?
C3AA H3A5 0.9801 . ?
C3AA H3A6 0.9799 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 O1 Pr1 91.9(3) . . ?
C20 O2 Pr1 94.3(3) . . ?
C1 N1 C4 110.5(5) . . ?
C1 N1 H1N 124.8 . . ?
C4 N1 H1N 124.8 . . ?
C6 N2 C9 110.5(5) . . ?
C6 N2 H2N 124.7 . . ?
C9 N2 H2N 124.7 . . ?
N1 C1 C2 106.6(5) . . ?
N1 C1 C10 122.1(5) . 2_766 ?
C2 C1 C10 130.7(6) . 2_766 ?
C1 C2 C3 108.2(5) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
C4 C3 C2 107.7(6) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
C3 C4 N1 106.9(5) . . ?
C3 C4 C5 130.3(5) . . ?
N1 C4 C5 122.8(5) . . ?
C6 C5 C4 110.8(4) . . ?
C6 C5 C14 111.6(5) . . ?
C4 C5 C14 112.8(4) . . ?
C6 C5 C11 108.3(5) . . ?
C4 C5 C11 108.0(5) . . ?
C14 C5 C11 105.0(4) . . ?
C7 C6 N2 106.6(5) . . ?
C7 C6 C5 129.8(5) . . ?
N2 C6 C5 123.6(5) . . ?
C6 C7 C8 108.5(6) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
C9 C8 C7 107.0(5) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 H8 126.5 . . ?
C8 C9 N2 107.4(5) . . ?
C8 C9 C10 128.4(6) . . ?
N2 C9 C10 123.9(5) . . ?
C9 C10 C1 114.5(5) . 2_766 ?
C9 C10 C13 107.8(6) . . ?
C1 C10 C13 109.2(6) 2_766 . ?
C9 C10 C12 108.5(5) . . ?
C1 C10 C12 107.7(5) 2_766 . ?
C13 C10 C12 109.1(6) . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.5(4) . . ?
C19 C14 C5 121.0(4) . . ?
C15 C14 C5 120.1(5) . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 C20 120.6(4) . . ?
C18 C17 C20 120.0(4) . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.5(5) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O1 C20 O2 121.5(4) . . ?
O1 C20 C17 120.2(4) . . ?
O2 C20 C17 118.3(4) . . ?
C57 O5 Pr1 163.5(3) . 2_667 ?
C57 O5 Pr2 86.2(3) . . ?
Pr1 O5 Pr2 97.61(11) 2_667 . ?
C57 O6 Pr2 99.8(3) . . ?
C44 C43 C42 106.9(9) . . ?
C44 C43 H5 126.6 . . ?
C42 C43 H5 126.6 . . ?
C46 N6 C49 110.9(7) . . ?
C46 N6 H6 124.5 . . ?
C49 N6 H6 124.5 . . ?
C41 C42 C43 109.8(8) . . ?
C41 C42 H42 125.1 . . ?
C43 C42 H42 125.1 . . ?
N5 C41 C42 106.3(9) . . ?
N5 C41 C50 122.3(7) . 2_577 ?
C42 C41 C50 130.4(7) . 2_577 ?
C41 N5 C44 110.2(7) . . ?
C41 N5 H43 124.9 . . ?
C44 N5 H43 124.9 . . ?
C43 C44 N5 106.8(8) . . ?
C43 C44 C45 130.5(10) . . ?
N5 C44 C45 122.3(8) . . ?
C44 C45 C46 110.4(8) . . ?
C44 C45 C51 114.9(7) . . ?
C46 C45 C51 109.8(7) . . ?
C44 C45 C58 107.2(9) . . ?
C46 C45 C58 109.2(8) . . ?
C51 C45 C58 105.1(8) . . ?
N6 C46 C47 107.4(9) . . ?
N6 C46 C45 122.9(8) . . ?
C47 C46 C45 129.7(11) . . ?
C48 C47 C46 106.8(10) . . ?
C48 C47 H47 126.6 . . ?
C46 C47 H47 126.6 . . ?
C49 C48 C47 108.9(8) . . ?
C49 C48 H48 125.5 . . ?
C47 C48 H48 125.5 . . ?
C48 C49 N6 105.9(9) . . ?
C48 C49 C50 130.6(7) . . ?
N6 C49 C50 122.8(7) . . ?
C41 C50 C49 114.5(7) 2_577 . ?
C41 C50 C60 109.4(9) 2_577 . ?
C49 C50 C60 108.6(7) . . ?
C41 C50 C59 111.8(7) 2_577 . ?
C49 C50 C59 105.3(9) . . ?
C60 C50 C59 107.0(7) . . ?
C52 C51 C56 119.2(7) . . ?
C52 C51 C45 119.7(7) . . ?
C56 C51 C45 121.1(7) . . ?
C53 C52 C51 120.5(7) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 120.9(7) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C55 119.6(6) . . ?
C53 C54 C57 119.3(6) . . ?
C55 C54 C57 121.1(5) . . ?
C56 C55 C54 120.2(6) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 119.5(7) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
O6 C57 O5 121.2(5) . . ?
O6 C57 C54 119.0(5) . . ?
O5 C57 C54 119.6(5) . . ?
C45 C58 H04D 109.5 . . ?
C45 C58 H04E 109.5 . . ?
H04D C58 H04E 109.5 . . ?
C45 C58 H04F 109.5 . . ?
H04D C58 H04F 109.5 . . ?
H04E C58 H04F 109.5 . . ?
C50 C59 H03A 109.5 . . ?
C50 C59 H03B 109.5 . . ?
H03A C59 H03B 109.5 . . ?
C50 C59 H03C 109.5 . . ?
H03A C59 H03C 109.5 . . ?
H03B C59 H03C 109.5 . . ?
C50 C60 H04A 109.5 . . ?
C50 C60 H04B 109.5 . . ?
H04A C60 H04B 109.5 . . ?
C50 C60 H04C 109.5 . . ?
H04A C60 H04C 109.5 . . ?
H04B C60 H04C 109.5 . . ?
C40 O3 Pr1 144.7(3) . . ?
C40 O3 Pr2 90.8(2) . . ?
Pr1 O3 Pr2 104.07(11) . . ?
C40 O4 Pr2 93.1(3) . . ?
C21 N3 C24 110.7(4) . . ?
C21 N3 H3N 124.7 . . ?
C24 N3 H3N 124.7 . . ?
C29 N4 C26 110.3(4) . . ?
C29 N4 H4N 124.9 . . ?
C26 N4 H4N 124.9 . . ?
N3 C21 C22 106.9(4) . . ?
N3 C21 C30 122.4(4) . 2_666 ?
C22 C21 C30 129.5(4) . 2_666 ?
C21 C22 C23 107.9(4) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 H22 126.0 . . ?
C24 C23 C22 107.5(4) . . ?
C24 C23 H23 126.3 . . ?
C22 C23 H23 126.3 . . ?
C23 C24 N3 107.0(4) . . ?
C23 C24 C25 130.7(4) . . ?
N3 C24 C25 122.2(4) . . ?
C24 C25 C26 111.2(4) . . ?
C24 C25 C34 110.2(4) . . ?
C26 C25 C34 112.3(4) . . ?
C24 C25 C31 108.4(4) . . ?
C26 C25 C31 108.3(4) . . ?
C34 C25 C31 106.2(4) . . ?
C27 C26 N4 107.1(4) . . ?
C27 C26 C25 128.8(5) . . ?
N4 C26 C25 124.0(4) . . ?
C26 C27 C28 107.4(5) . . ?
C26 C27 H27 126.3 . . ?
C28 C27 H27 126.3 . . ?
C29 C28 C27 108.5(4) . . ?
C29 C28 H28 125.7 . . ?
C27 C28 H28 125.7 . . ?
C28 C29 N4 106.7(4) . . ?
C28 C29 C30 129.1(4) . . ?
N4 C29 C30 123.8(4) . . ?
C21 C30 C29 113.4(4) 2_666 . ?
C21 C30 C33 110.3(5) 2_666 . ?
C29 C30 C33 109.3(4) . . ?
C21 C30 C32 107.3(4) 2_666 . ?
C29 C30 C32 108.0(4) . . ?
C33 C30 C32 108.4(5) . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 117.9(4) . . ?
C35 C34 C25 121.0(4) . . ?
C39 C34 C25 120.9(4) . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 121.3(4) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 117.8(4) . . ?
C38 C37 C40 121.4(4) . . ?
C36 C37 C40 120.6(4) . . ?
C39 C38 C37 121.2(4) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C34 121.0(4) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
O4 C40 O3 120.0(4) . . ?
O4 C40 C37 121.5(4) . . ?
O3 C40 C37 118.4(4) . . ?
C80 O7 Pr2 131.4(3) . . ?
C80 O8 Pr1 136.5(3) . . ?
C64 N7 C61 110.1(7) . . ?
C64 N7 H7N 125.0 . . ?
C61 N7 H7N 125.0 . . ?
C66 N8 C69 111.1(6) . . ?
C66 N8 H8N 124.4 . . ?
C69 N8 H8N 124.4 . . ?
C62 C61 N7 106.1(7) . . ?
C62 C61 C70 132.9(7) . 2_676 ?
N7 C61 C70 120.6(8) . 2_676 ?
C61 C62 C63 109.4(8) . . ?
C61 C62 H62 125.3 . . ?
C63 C62 H62 125.3 . . ?
C64 C63 C62 106.2(9) . . ?
C64 C63 H63 126.9 . . ?
C62 C63 H63 126.9 . . ?
C63 C64 N7 108.2(7) . . ?
C63 C64 C65 129.1(9) . . ?
N7 C64 C65 122.6(7) . . ?
C66 C65 C64 110.9(7) . . ?
C66 C65 C74 111.1(6) . . ?
C64 C65 C74 111.2(5) . . ?
C66 C65 C71 109.5(6) . . ?
C64 C65 C71 108.1(7) . . ?
C74 C65 C71 105.8(7) . . ?
N8 C66 C67 105.9(8) . . ?
N8 C66 C65 123.1(6) . . ?
C67 C66 C65 130.9(9) . . ?
C68 C67 C66 107.6(9) . . ?
C68 C67 H67 126.2 . . ?
C66 C67 H67 126.2 . . ?
C67 C68 C69 109.4(7) . . ?
C67 C68 H68 125.3 . . ?
C69 C68 H68 125.3 . . ?
N8 C69 C68 106.0(9) . . ?
N8 C69 C70 122.8(7) . . ?
C68 C69 C70 130.5(7) . . ?
C69 C70 C61 116.7(7) . 2_676 ?
C69 C70 C72 110.1(8) . . ?
C61 C70 C72 106.1(8) 2_676 . ?
C69 C70 C73 109.3(8) . . ?
C61 C70 C73 106.5(7) 2_676 . ?
C72 C70 C73 107.7(7) . . ?
C65 C71 H71A 109.5 . . ?
C65 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C65 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C79 118.4(5) . . ?
C75 C74 C65 121.3(5) . . ?
C79 C74 C65 120.3(6) . . ?
C74 C75 C76 120.9(5) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C75 C76 C77 120.1(5) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C78 C77 C76 119.3(5) . . ?
C78 C77 C80 120.6(4) . . ?
C76 C77 C80 120.1(5) . . ?
C77 C78 C79 120.2(5) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C74 C79 C78 121.1(5) . . ?
C74 C79 H79 119.5 . . ?
C78 C79 H79 119.5 . . ?
O8 C80 O7 125.7(4) . . ?
O8 C80 C77 117.3(4) . . ?
O7 C80 C77 116.9(4) . . ?
C100 O9 Pr1 115.0(3) . . ?
C100 O10 Pr2 151.1(4) . 2_667 ?
C81 N9 C84 109.8(4) . . ?
C81 N9 H9N 125.1 . . ?
C84 N9 H9N 125.1 . . ?
C86 N10 C89 110.6(4) . . ?
C86 N10 H10N 124.7 . . ?
C89 N10 H10N 124.7 . . ?
C82 C81 N9 108.0(4) . . ?
C82 C81 C90 129.4(5) . 2_657 ?
N9 C81 C90 122.0(5) . 2_657 ?
C81 C82 C83 107.3(5) . . ?
C81 C82 H82 126.4 . . ?
C83 C82 H82 126.4 . . ?
C84 C83 C82 108.1(5) . . ?
C84 C83 H83 126.0 . . ?
C82 C83 H83 126.0 . . ?
C83 C84 N9 106.9(4) . . ?
C83 C84 C85 131.0(5) . . ?
N9 C84 C85 122.1(4) . . ?
C84 C85 C86 109.1(4) . . ?
C84 C85 C94 112.4(4) . . ?
C86 C85 C94 111.3(4) . . ?
C84 C85 C91 107.9(4) . . ?
C86 C85 C91 108.8(4) . . ?
C94 C85 C91 107.2(4) . . ?
N10 C86 C87 106.9(4) . . ?
N10 C86 C85 122.2(4) . . ?
C87 C86 C85 130.9(5) . . ?
C86 C87 C88 107.7(5) . . ?
C86 C87 H87 126.2 . . ?
C88 C87 H87 126.2 . . ?
C89 C88 C87 108.0(4) . . ?
C89 C88 H88 126.0 . . ?
C87 C88 H88 126.0 . . ?
C88 C89 N10 106.9(5) . . ?
C88 C89 C90 130.0(5) . . ?
N10 C89 C90 122.2(4) . . ?
C89 C90 C81 114.2(4) . 2_657 ?
C89 C90 C92 108.6(5) . . ?
C81 C90 C92 108.4(4) 2_657 . ?
C89 C90 C93 108.0(5) . . ?
C81 C90 C93 108.6(5) 2_657 . ?
C92 C90 C93 109.0(5) . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C99 C94 C95 118.6(4) . . ?
C99 C94 C85 121.6(5) . . ?
C95 C94 C85 119.7(4) . . ?
C96 C95 C94 121.2(4) . . ?
C96 C95 H95 119.4 . . ?
C94 C95 H95 119.4 . . ?
C95 C96 C97 120.1(5) . . ?
C95 C96 H96 120.0 . . ?
C97 C96 H96 120.0 . . ?
C98 C97 C96 118.9(4) . . ?
C98 C97 C100 121.8(4) . . ?
C96 C97 C100 119.4(4) . . ?
C97 C98 C99 120.8(4) . . ?
C97 C98 H98 119.6 . . ?
C99 C98 H98 119.6 . . ?
C94 C99 C98 120.4(5) . . ?
C94 C99 H99 119.8 . . ?
C98 C99 H99 119.8 . . ?
O9 C100 O10 123.5(4) . . ?
O9 C100 C97 117.7(4) . . ?
O10 C100 C97 118.8(5) . . ?
Pr1 O26 Pr2 107.39(10) . 2_667 ?
Pr1 O26 Pr2 111.38(11) . . ?
Pr2 O26 Pr2 110.49(12) 2_667 . ?
O8 Pr1 O26 83.56(11) . . ?
O8 Pr1 O9 141.49(13) . . ?
O26 Pr1 O9 108.44(11) . . ?
O8 Pr1 O2 97.24(14) . . ?
O26 Pr1 O2 147.14(12) . . ?
O9 Pr1 O2 91.36(14) . . ?
O8 Pr1 O5 142.75(13) . 2_667 ?
O26 Pr1 O5 72.88(10) . 2_667 ?
O9 Pr1 O5 74.67(12) . 2_667 ?
O2 Pr1 O5 88.18(12) . 2_667 ?
O8 Pr1 O3 73.26(12) . . ?
O26 Pr1 O3 70.81(10) . . ?
O9 Pr1 O3 76.55(11) . . ?
O2 Pr1 O3 141.00(11) . . ?
O5 Pr1 O3 122.56(11) 2_667 . ?
O8 Pr1 O1 78.06(12) . . ?
O26 Pr1 O1 155.74(10) . . ?
O9 Pr1 O1 77.90(11) . . ?
O2 Pr1 O1 52.37(11) . . ?
O5 Pr1 O1 130.78(11) 2_667 . ?
O3 Pr1 O1 88.68(10) . . ?
O8 Pr1 O1AA 71.40(17) . . ?
O26 Pr1 O1AA 75.38(15) . . ?
O9 Pr1 O1AA 146.45(16) . . ?
O2 Pr1 O1AA 73.84(17) . . ?
O5 Pr1 O1AA 74.92(15) 2_667 . ?
O3 Pr1 O1AA 133.04(16) . . ?
O1 Pr1 O1AA 112.74(15) . . ?
O8 Pr1 Pr2 119.92(8) . 2_667 ?
O26 Pr1 Pr2 36.40(7) . 2_667 ?
O9 Pr1 Pr2 78.16(8) . 2_667 ?
O2 Pr1 Pr2 132.09(9) . 2_667 ?
O5 Pr1 Pr2 43.91(8) 2_667 2_667 ?
O3 Pr1 Pr2 82.14(7) . 2_667 ?
O1 Pr1 Pr2 155.77(8) . 2_667 ?
O1AA Pr1 Pr2 89.57(12) . 2_667 ?
O7 Pr2 O10 81.01(13) . 2_667 ?
O7 Pr2 O26 142.76(11) . 2_667 ?
O10 Pr2 O26 79.72(11) 2_667 2_667 ?
O7 Pr2 O26 74.96(11) . . ?
O10 Pr2 O26 75.54(11) 2_667 . ?
O26 Pr2 O26 69.51(12) 2_667 . ?
O7 Pr2 O6 89.98(13) . . ?
O10 Pr2 O6 81.48(12) 2_667 . ?
O26 Pr2 O6 118.05(11) 2_667 . ?
O26 Pr2 O6 154.12(12) . . ?
O7 Pr2 O1AB 140.2(3) . . ?
O10 Pr2 O1AB 135.3(3) 2_667 . ?
O26 Pr2 O1AB 72.1(3) 2_667 . ?
O26 Pr2 O1AB 122.9(3) . . ?
O6 Pr2 O1AB 82.1(3) . . ?
O7 Pr2 O4 74.66(13) . . ?
O10 Pr2 O4 150.07(12) 2_667 . ?
O26 Pr2 O4 130.13(11) 2_667 . ?
O26 Pr2 O4 113.63(10) . . ?
O6 Pr2 O4 81.35(11) . . ?
O1AB Pr2 O4 65.6(3) . . ?
O7 Pr2 O3 84.22(11) . . ?
O10 Pr2 O3 144.00(11) 2_667 . ?
O26 Pr2 O3 93.09(9) 2_667 . ?
O26 Pr2 O3 68.96(10) . . ?
O6 Pr2 O3 131.30(11) . . ?
O1AB Pr2 O3 72.7(3) . . ?
O4 Pr2 O3 50.47(10) . . ?
O7 Pr2 O1A 144.9(2) . . ?
O10 Pr2 O1A 132.3(2) 2_667 . ?
O26 Pr2 O1A 66.5(2) 2_667 . ?
O26 Pr2 O1A 118.6(2) . . ?
O6 Pr2 O1A 85.7(2) . . ?
O4 Pr2 O1A 70.3(2) . . ?
O3 Pr2 O1A 73.0(2) . . ?
O7 Pr2 O5 132.60(11) . . ?
O10 Pr2 O5 69.88(12) 2_667 . ?
O26 Pr2 O5 67.87(10) 2_667 . ?
O26 Pr2 O5 128.61(10) . . ?
O6 Pr2 O5 50.22(11) . . ?
O1AB Pr2 O5 67.6(3) . . ?
O4 Pr2 O5 115.41(11) . . ?
O3 Pr2 O5 139.58(11) . . ?
O1A Pr2 O5 66.8(2) . . ?
O7 Pr2 Pr1 136.44(9) . 2_667 ?
O10 Pr2 Pr1 55.50(9) 2_667 2_667 ?
O26 Pr2 Pr1 36.21(6) 2_667 2_667 ?
O26 Pr2 Pr1 90.46(7) . 2_667 ?
O6 Pr2 Pr1 86.15(8) . 2_667 ?
O1AB Pr2 Pr1 82.1(3) . 2_667 ?
O4 Pr2 Pr1 146.60(10) . 2_667 ?
O3 Pr2 Pr1 128.90(7) . 2_667 ?
O1A Pr2 Pr1 78.0(2) . 2_667 ?
O5 Pr2 Pr1 38.47(7) . 2_667 ?
O7 Pr2 Pr2 109.06(9) . 2_667 ?
O10 Pr2 Pr2 74.90(8) 2_667 2_667 ?
O26 Pr2 Pr2 34.76(7) 2_667 2_667 ?
O26 Pr2 Pr2 34.75(7) . 2_667 ?
O6 Pr2 Pr2 146.49(8) . 2_667 ?
O1AB Pr2 Pr2 98.2(3) . 2_667 ?
O4 Pr2 Pr2 129.50(7) . 2_667 ?
O3 Pr2 Pr2 79.30(7) . 2_667 ?
O1A Pr2 Pr2 92.8(2) . 2_667 ?
O5 Pr2 Pr2 98.66(7) . 2_667 ?
Pr1 Pr2 Pr2 60.923(6) 2_667 2_667 ?
C4B N1B C1B 112.8(15) . . ?
C4B N1B H1BN 123.6 . . ?
C1B N1B H1BN 123.6 . . ?
C6B N2BN C9B 112.6(12) . . ?
C6B N2BN H2BN 123.7 . . ?
C9B N2BN H2BN 123.7 . . ?
C2B C1B N1B 106.5(15) . . ?
C2B C1B C10B 133.4(18) . 2_776 ?
N1B C1B C10B 118.9(15) . 2_776 ?
C1B C2B C3B 107.3(17) . . ?
C1B C2B H2B 126.4 . . ?
C3B C2B H2B 126.4 . . ?
C4B C3B C2B 107.0(15) . . ?
C4B C3B H3B 126.5 . . ?
C2B C3B H3B 126.5 . . ?
C3B C4B N1B 106.4(15) . . ?
C3B C4B C5B 127.1(14) . . ?
N1B C4B C5B 126.1(14) . . ?
C6B C5B C18B 106.7(13) . . ?
C6B C5B C11B 111.6(14) . . ?
C18B C5B C11B 108.4(14) . . ?
C6B C5B C4B 106.8(12) . . ?
C18B C5B C4B 111.3(13) . . ?
C11B C5B C4B 111.9(13) . . ?
N2BN C6B C7B 107.2(14) . . ?
N2BN C6B C5B 123.5(13) . . ?
C7B C6B C5B 129.1(14) . . ?
C6B C7B C8B 106.6(14) . . ?
C6B C7B H7B 126.7 . . ?
C8B C7B H7B 126.7 . . ?
C9B C8B C7B 111.1(15) . . ?
C9B C8B H8B 124.4 . . ?
C7B C8B H8B 124.4 . . ?
C10B C9B C8B 132.1(17) . . ?
C10B C9B N2BN 125.7(15) . . ?
C8B C9B N2BN 102.2(14) . . ?
C9B C10B C19B 106.8(18) . . ?
C9B C10B C20B 106.6(18) . . ?
C19B C10B C20B 112(2) . . ?
C9B C10B C1B 117.7(17) . 2_776 ?
C19B C10B C1B 111.5(17) . 2_776 ?
C20B C10B C1B 102.3(16) . 2_776 ?
C16B C11B C12B 114.7(19) . . ?
C16B C11B C5B 121.3(17) . . ?
C12B C11B C5B 124.0(18) . . ?
C13B C12B C11B 122(2) . . ?
C13B C12B H12D 118.8 . . ?
C11B C12B H12D 118.8 . . ?
C12B C13B C14B 121(2) . . ?
C12B C13B H13D 119.5 . . ?
C14B C13B H13D 119.5 . . ?
C15B C14B C13B 117(2) . . ?
C15B C14B C17B 123(2) . . ?
C13B C14B C17B 120(2) . . ?
C14B C15B C16B 120(2) . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C11B C16B C15B 124(2) . . ?
C11B C16B H16B 117.8 . . ?
C15B C16B H16B 117.8 . . ?
O1B C17B O2B 122(3) . . ?
O1B C17B C14B 122(3) . . ?
O2B C17B C14B 114(2) . . ?
C5B C18B H18A 109.5 . . ?
C5B C18B H18B 109.5 . . ?
H18A C18B H18B 109.5 . . ?
C5B C18B H18C 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C10B C19B H19A 109.5 . . ?
C10B C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
C10B C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C10B C20B H20A 109.5 . . ?
C10B C20B H20B 109.5 . . ?
H20A C20B H20B 109.5 . . ?
C10B C20B H20C 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C1E N1E C2E 122.8(7) . . ?
C1E N1E C3E 120.7(6) . . ?
C2E N1E C3E 116.6(8) . . ?
O1E C1E N1E 130.4(10) . . ?
O1E C1E H1E 114.8 . . ?
N1E C1E H1E 114.8 . . ?
N1E C2E H2E1 109.5 . . ?
N1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
N1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
N1E C3E H3E1 109.5 . . ?
N1E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 109.5 . . ?
N1E C3E H3E3 109.5 . . ?
H3E1 C3E H3E3 109.5 . . ?
H3E2 C3E H3E3 109.5 . . ?
C1F N1F C3F 121.9(6) . . ?
C1F N1F C2F 121.2(6) . . ?
C3F N1F C2F 116.9(7) . . ?
O1F C1F N1F 122.6(10) . . ?
O1F C1F H1F 118.7 . . ?
N1F C1F H1F 118.7 . . ?
N1F C2F H2F1 109.5 . . ?
N1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
N1F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?
N1F C3F H3F1 109.5 . . ?
N1F C3F H3F2 109.5 . . ?
H3F1 C3F H3F2 109.5 . . ?
N1F C3F H3F3 109.5 . . ?
H3F1 C3F H3F3 109.5 . . ?
H3F2 C3F H3F3 109.5 . . ?
C1C N1C C3C 121.8(5) . . ?
C1C N1C C2C 121.3(4) . . ?
C3C N1C C2C 116.1(5) . . ?
O1C C1C N1C 124.6(5) . . ?
N1C C2C H2C1 109.3 . . ?
N1C C2C H2C2 109.3 . . ?
H2C1 C2C H2C2 109.5 . . ?
N1C C2C H2C3 109.8 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
N1C C3C H3C1 109.3 . . ?
N1C C3C H3C2 109.7 . . ?
H3C1 C3C H3C2 109.5 . . ?
N1C C3C H3C3 109.3 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
O1H C1H N1H 125.7(5) . . ?
O1H C1H H1H 117.2 . . ?
N1H C1H H1H 117.2 . . ?
C1H N1H C3H 120.7(6) . . ?
C1H N1H C2H 118.2(6) . . ?
C3H N1H C2H 121.1(8) . . ?
N1H C2H H2H1 109.6 . . ?
N1H C2H H2H2 109.0 . . ?
H2H1 C2H H2H2 109.5 . . ?
N1H C2H H2H3 109.8 . . ?
H2H1 C2H H2H3 109.5 . . ?
H2H2 C2H H2H3 109.5 . . ?
N1H C3H H3H1 109.2 . . ?
N1H C3H H3H2 109.7 . . ?
H3H1 C3H H3H2 109.5 . . ?
N1H C3H H3H3 109.5 . . ?
H3H1 C3H H3H3 109.5 . . ?
H3H2 C3H H3H3 109.5 . . ?
C1D N1D C2D 120.9(6) . . ?
C1D N1D C4D 120.2(5) . . ?
C2D N1D C4D 118.9(6) . . ?
O1D C1D N1D 125.9(6) . . ?
N1D C2D C3D 108.0(6) . . ?
N1D C2D H2D1 110.1 . . ?
C3D C2D H2D1 110.1 . . ?
N1D C2D H2D2 110.1 . . ?
C3D C2D H2D2 110.1 . . ?
H2D1 C2D H2D2 108.4 . . ?
C2D C3D H3D1 109.5 . . ?
C2D C3D H3D2 109.3 . . ?
H3D1 C3D H3D2 109.5 . . ?
C2D C3D H3D3 109.6 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
N1D C4D C5D 110.8(7) . . ?
N1D C4D H4D1 109.5 . . ?
C5D C4D H4D1 109.5 . . ?
N1D C4D H4D2 109.5 . . ?
C5D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 108.1 . . ?
C4D C5D H5D1 109.1 . . ?
C4D C5D H5D2 110.1 . . ?
H5D1 C5D H5D2 109.5 . . ?
C4D C5D H5D3 109.2 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
C1I N1I C3I 117.3(13) . . ?
C1I N1I C2I 122.3(13) . . ?
C3I N1I C2I 120.4(11) . . ?
O1I C1I N1I 126.3(11) . . ?
O1I C1I H1I 116.8 . . ?
N1I C1I H1I 116.8 . . ?
N1I C2I H2I1 108.0 . . ?
N1I C2I H2I2 110.9 . . ?
H2I1 C2I H2I2 109.5 . . ?
N1I C2I H2I3 109.5 . . ?
H2I1 C2I H2I3 109.5 . . ?
H2I2 C2I H2I3 109.5 . . ?
N1I C3I H3I1 111.4 . . ?
N1I C3I H3I2 108.7 . . ?
H3I1 C3I H3I2 109.5 . . ?
N1I C3I H3I3 108.4 . . ?
H3I1 C3I H3I3 109.5 . . ?
H3I2 C3I H3I3 109.5 . . ?
C1G N1G C3G 124.5(15) . . ?
C1G N1G C2G 124.4(16) . . ?
C3G N1G C2G 110.9(16) . . ?
O1G C1G N1G 127.8(16) . . ?
O1G C1G H1G 116.1 . . ?
N1G C1G H1G 116.1 . . ?
N1G C2G H2G1 109.1 . . ?
N1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
N1G C2G H2G3 109.8 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
N1G C3G H3G1 110.1 . . ?
N1G C3G H3G2 108.7 . . ?
H3G1 C3G H3G2 109.5 . . ?
N1G C3G H3G3 109.6 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
C1A O1A Pr2 148.6(8) . . ?
C1A N1A C2A 117.7(7) . . ?
C1A N1A C3A 116.0(7) . . ?
C2A N1A C3A 126.3(11) . . ?
O1A C1A N1A 124.1(9) . . ?
N1A C2A H2T1 109.5 . . ?
N1A C2A H2T2 109.5 . . ?
H2T1 C2A H2T2 109.5 . . ?
N1A C2A H2T3 109.5 . . ?
H2T1 C2A H2T3 109.5 . . ?
H2T2 C2A H2T3 109.5 . . ?
N1A C3A H3T4 109.5 . . ?
N1A C3A H3T5 109.5 . . ?
H3T4 C3A H3T5 109.5 . . ?
N1A C3A H3T6 109.5 . . ?
H3T4 C3A H3T6 109.5 . . ?
H3T5 C3A H3T6 109.5 . . ?
C1AB O1AB Pr2 129.0(11) . . ?
C1AB N1AB C2AB 117.1(13) . . ?
C1AB N1AB C3AB 111.5(12) . . ?
C2AB N1AB C3AB 131.5(15) . . ?
O1AB C1AB N1AB 125.4(14) . . ?
N1AB C2AB H2R1 111.1 . . ?
N1AB C2AB H2R2 112.8 . . ?
H2R1 C2AB H2R2 109.5 . . ?
N1AB C2AB H2R3 104.4 . . ?
H2R1 C2AB H2R3 109.5 . . ?
H2R2 C2AB H2R3 109.5 . . ?
N1AB C3AB H2R4 106.7 . . ?
N1AB C3AB H2R5 115.4 . . ?
H2R4 C3AB H2R5 109.5 . . ?
N1AB C3AB H2R6 106.2 . . ?
H2R4 C3AB H2R6 109.5 . . ?
H2R5 C3AB H2R6 109.5 . . ?
C1AA O1AA Pr1 125.9(6) . . ?
C1AA N1AA C3AA 124.3(9) . . ?
C1AA N1AA C2AA 123.8(9) . . ?
C3AA N1AA C2AA 111.9(13) . . ?
O1AA C1AA N1AA 135.3(12) . . ?
O1AA C1AA H1AA 112.3 . . ?
N1AA C1AA H1AA 112.3 . . ?
N1AA C2AA H2A4 109.2 . . ?
N1AA C2AA H2A5 109.5 . . ?
H2A4 C2AA H2A5 109.5 . . ?
N1AA C2AA H2A6 109.6 . . ?
H2A4 C2AA H2A6 109.5 . . ?
H2A5 C2AA H2A6 109.5 . . ?
N1AA C3AA H3A4 109.9 . . ?
N1AA C3AA H3A5 109.9 . . ?
H3A4 C3AA H3A5 109.5 . . ?
N1AA C3AA H3A6 108.6 . . ?
H3A4 C3AA H3A6 109.5 . . ?
H3A5 C3AA H3A6 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 -1.2(6) . . . . ?
C4 N1 C1 C10 171.3(5) . . . 2_766 ?
N1 C1 C2 C3 1.9(7) . . . . ?
C10 C1 C2 C3 -169.7(6) 2_766 . . . ?
C1 C2 C3 C4 -1.9(7) . . . . ?
C2 C3 C4 N1 1.2(6) . . . . ?
C2 C3 C4 C5 -176.4(5) . . . . ?
C1 N1 C4 C3 0.0(6) . . . . ?
C1 N1 C4 C5 177.8(4) . . . . ?
C3 C4 C5 C6 100.6(7) . . . . ?
N1 C4 C5 C6 -76.6(6) . . . . ?
C3 C4 C5 C14 -133.4(6) . . . . ?
N1 C4 C5 C14 49.4(7) . . . . ?
C3 C4 C5 C11 -17.8(7) . . . . ?
N1 C4 C5 C11 165.0(4) . . . . ?
C9 N2 C6 C7 -0.5(6) . . . . ?
C9 N2 C6 C5 -178.7(5) . . . . ?
C4 C5 C6 C7 -107.0(7) . . . . ?
C14 C5 C6 C7 126.4(7) . . . . ?
C11 C5 C6 C7 11.2(8) . . . . ?
C4 C5 C6 N2 70.8(6) . . . . ?
C14 C5 C6 N2 -55.9(7) . . . . ?
C11 C5 C6 N2 -171.0(5) . . . . ?
N2 C6 C7 C8 0.1(8) . . . . ?
C5 C6 C7 C8 178.2(6) . . . . ?
C6 C7 C8 C9 0.4(8) . . . . ?
C7 C8 C9 N2 -0.7(8) . . . . ?
C7 C8 C9 C10 172.8(6) . . . . ?
C6 N2 C9 C8 0.8(7) . . . . ?
C6 N2 C9 C10 -173.1(5) . . . . ?
C8 C9 C10 C1 153.3(6) . . . 2_766 ?
N2 C9 C10 C1 -34.2(8) . . . 2_766 ?
C8 C9 C10 C13 -84.9(8) . . . . ?
N2 C9 C10 C13 87.6(7) . . . . ?
C8 C9 C10 C12 33.0(9) . . . . ?
N2 C9 C10 C12 -154.4(6) . . . . ?
C6 C5 C14 C19 -25.5(7) . . . . ?
C4 C5 C14 C19 -151.0(5) . . . . ?
C11 C5 C14 C19 91.7(6) . . . . ?
C6 C5 C14 C15 161.7(5) . . . . ?
C4 C5 C14 C15 36.1(7) . . . . ?
C11 C5 C14 C15 -81.2(6) . . . . ?
C19 C14 C15 C16 -1.3(8) . . . . ?
C5 C14 C15 C16 171.7(5) . . . . ?
C14 C15 C16 C17 0.5(9) . . . . ?
C15 C16 C17 C18 0.4(8) . . . . ?
C15 C16 C17 C20 -179.8(5) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
C20 C17 C18 C19 179.7(5) . . . . ?
C15 C14 C19 C18 1.3(9) . . . . ?
C5 C14 C19 C18 -171.7(5) . . . . ?
C17 C18 C19 C14 -0.4(9) . . . . ?
Pr1 O1 C20 O2 -0.1(5) . . . . ?
Pr1 O1 C20 C17 -178.1(4) . . . . ?
Pr1 O2 C20 O1 0.1(5) . . . . ?
Pr1 O2 C20 C17 178.1(4) . . . . ?
C16 C17 C20 O1 -0.9(7) . . . . ?
C18 C17 C20 O1 179.0(5) . . . . ?
C16 C17 C20 O2 -178.9(5) . . . . ?
C18 C17 C20 O2 0.9(8) . . . . ?
C44 C43 C42 C41 2.2(12) . . . . ?
C43 C42 C41 N5 -1.3(11) . . . . ?
C43 C42 C41 C50 -170.2(9) . . . 2_577 ?
C42 C41 N5 C44 -0.1(9) . . . . ?
C50 C41 N5 C44 169.9(8) 2_577 . . . ?
C42 C43 C44 N5 -2.2(11) . . . . ?
C42 C43 C44 C45 -174.9(9) . . . . ?
C41 N5 C44 C43 1.5(9) . . . . ?
C41 N5 C44 C45 174.9(7) . . . . ?
C43 C44 C45 C46 98.2(13) . . . . ?
N5 C44 C45 C46 -73.5(10) . . . . ?
C43 C44 C45 C51 -136.9(10) . . . . ?
N5 C44 C45 C51 51.4(13) . . . . ?
C43 C44 C45 C58 -20.6(13) . . . . ?
N5 C44 C45 C58 167.7(7) . . . . ?
C49 N6 C46 C47 -1.6(10) . . . . ?
C49 N6 C46 C45 179.3(7) . . . . ?
C44 C45 C46 N6 73.9(10) . . . . ?
C51 C45 C46 N6 -53.7(12) . . . . ?
C58 C45 C46 N6 -168.5(8) . . . . ?
C44 C45 C46 C47 -104.9(12) . . . . ?
C51 C45 C46 C47 127.4(10) . . . . ?
C58 C45 C46 C47 12.7(13) . . . . ?
N6 C46 C47 C48 1.4(11) . . . . ?
C45 C46 C47 C48 -179.6(9) . . . . ?
C46 C47 C48 C49 -0.7(11) . . . . ?
C47 C48 C49 N6 -0.2(10) . . . . ?
C47 C48 C49 C50 170.5(9) . . . . ?
C46 N6 C49 C48 1.2(9) . . . . ?
C46 N6 C49 C50 -170.5(8) . . . . ?
C48 C49 C50 C41 150.3(9) . . . 2_577 ?
N6 C49 C50 C41 -40.3(11) . . . 2_577 ?
C48 C49 C50 C60 27.8(13) . . . . ?
N6 C49 C50 C60 -162.8(8) . . . . ?
C48 C49 C50 C59 -86.5(10) . . . . ?
N6 C49 C50 C59 82.9(9) . . . . ?
C44 C45 C51 C52 -159.4(10) . . . . ?
C46 C45 C51 C52 -34.2(14) . . . . ?
C58 C45 C51 C52 83.1(11) . . . . ?
C44 C45 C51 C56 19.6(15) . . . . ?
C46 C45 C51 C56 144.7(10) . . . . ?
C58 C45 C51 C56 -98.0(11) . . . . ?
C56 C51 C52 C53 3.8(15) . . . . ?
C45 C51 C52 C53 -177.2(9) . . . . ?
C51 C52 C53 C54 -2.2(14) . . . . ?
C52 C53 C54 C55 -0.2(12) . . . . ?
C52 C53 C54 C57 178.7(7) . . . . ?
C53 C54 C55 C56 1.0(12) . . . . ?
C57 C54 C55 C56 -177.9(7) . . . . ?
C54 C55 C56 C51 0.7(14) . . . . ?
C52 C51 C56 C55 -3.1(15) . . . . ?
C45 C51 C56 C55 178.0(9) . . . . ?
Pr2 O6 C57 O5 17.4(6) . . . . ?
Pr2 O6 C57 C54 -158.0(4) . . . . ?
Pr1 O5 C57 O6 88.8(12) 2_667 . . . ?
Pr2 O5 C57 O6 -15.4(5) . . . . ?
Pr1 O5 C57 C54 -95.8(13) 2_667 . . . ?
Pr2 O5 C57 C54 160.0(5) . . . . ?
C53 C54 C57 O6 -7.6(9) . . . . ?
C55 C54 C57 O6 171.3(6) . . . . ?
C53 C54 C57 O5 176.9(6) . . . . ?
C55 C54 C57 O5 -4.1(9) . . . . ?
C24 N3 C21 C22 0.9(5) . . . . ?
C24 N3 C21 C30 -167.9(4) . . . 2_666 ?
N3 C21 C22 C23 -0.4(5) . . . . ?
C30 C21 C22 C23 167.4(4) 2_666 . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 N3 0.8(5) . . . . ?
C22 C23 C24 C25 -175.1(4) . . . . ?
C21 N3 C24 C23 -1.1(5) . . . . ?
C21 N3 C24 C25 175.3(4) . . . . ?
C23 C24 C25 C26 -112.6(5) . . . . ?
N3 C24 C25 C26 72.0(5) . . . . ?
C23 C24 C25 C34 122.1(5) . . . . ?
N3 C24 C25 C34 -53.2(5) . . . . ?
C23 C24 C25 C31 6.3(7) . . . . ?
N3 C24 C25 C31 -169.1(4) . . . . ?
C29 N4 C26 C27 -0.4(5) . . . . ?
C29 N4 C26 C25 176.1(4) . . . . ?
C24 C25 C26 C27 100.7(6) . . . . ?
C34 C25 C26 C27 -135.3(5) . . . . ?
C31 C25 C26 C27 -18.3(7) . . . . ?
C24 C25 C26 N4 -75.0(6) . . . . ?
C34 C25 C26 N4 49.0(6) . . . . ?
C31 C25 C26 N4 166.0(4) . . . . ?
N4 C26 C27 C28 0.4(6) . . . . ?
C25 C26 C27 C28 -175.9(5) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C27 C28 C29 N4 0.0(6) . . . . ?
C27 C28 C29 C30 -173.0(5) . . . . ?
C26 N4 C29 C28 0.2(5) . . . . ?
C26 N4 C29 C30 173.7(4) . . . . ?
C28 C29 C30 C21 -150.4(5) . . . 2_666 ?
N4 C29 C30 C21 37.6(6) . . . 2_666 ?
C28 C29 C30 C33 86.1(7) . . . . ?
N4 C29 C30 C33 -85.9(6) . . . . ?
C28 C29 C30 C32 -31.7(7) . . . . ?
N4 C29 C30 C32 156.3(5) . . . . ?
C24 C25 C34 C35 160.7(4) . . . . ?
C26 C25 C34 C35 36.2(6) . . . . ?
C31 C25 C34 C35 -82.0(5) . . . . ?
C24 C25 C34 C39 -24.8(6) . . . . ?
C26 C25 C34 C39 -149.4(4) . . . . ?
C31 C25 C34 C39 92.4(5) . . . . ?
C39 C34 C35 C36 0.9(8) . . . . ?
C25 C34 C35 C36 175.5(5) . . . . ?
C34 C35 C36 C37 0.9(8) . . . . ?
C35 C36 C37 C38 -1.5(8) . . . . ?
C35 C36 C37 C40 -176.4(5) . . . . ?
C36 C37 C38 C39 0.2(7) . . . . ?
C40 C37 C38 C39 175.1(4) . . . . ?
C37 C38 C39 C34 1.6(7) . . . . ?
C35 C34 C39 C38 -2.1(7) . . . . ?
C25 C34 C39 C38 -176.7(4) . . . . ?
Pr2 O4 C40 O3 -24.5(5) . . . . ?
Pr2 O4 C40 C37 151.6(4) . . . . ?
Pr1 O3 C40 O4 -92.0(6) . . . . ?
Pr2 O3 C40 O4 24.1(5) . . . . ?
Pr1 O3 C40 C37 91.9(6) . . . . ?
Pr2 O3 C40 C37 -152.0(4) . . . . ?
C38 C37 C40 O4 -175.7(5) . . . . ?
C36 C37 C40 O4 -0.9(8) . . . . ?
C38 C37 C40 O3 0.4(7) . . . . ?
C36 C37 C40 O3 175.1(5) . . . . ?
C64 N7 C61 C62 -1.5(10) . . . . ?
C64 N7 C61 C70 171.8(8) . . . 2_676 ?
N7 C61 C62 C63 0.8(12) . . . . ?
C70 C61 C62 C63 -171.3(10) 2_676 . . . ?
C61 C62 C63 C64 0.2(13) . . . . ?
C62 C63 C64 N7 -1.1(12) . . . . ?
C62 C63 C64 C65 -178.9(9) . . . . ?
C61 N7 C64 C63 1.7(10) . . . . ?
C61 N7 C64 C65 179.7(7) . . . . ?
C63 C64 C65 C66 101.8(12) . . . . ?
N7 C64 C65 C66 -75.7(9) . . . . ?
C63 C64 C65 C74 -134.0(10) . . . . ?
N7 C64 C65 C74 48.5(12) . . . . ?
C63 C64 C65 C71 -18.3(13) . . . . ?
N7 C64 C65 C71 164.2(7) . . . . ?
C69 N8 C66 C67 0.2(7) . . . . ?
C69 N8 C66 C65 -176.9(5) . . . . ?
C64 C65 C66 N8 71.4(8) . . . . ?
C74 C65 C66 N8 -52.8(9) . . . . ?
C71 C65 C66 N8 -169.4(6) . . . . ?
C64 C65 C66 C67 -104.9(9) . . . . ?
C74 C65 C66 C67 130.8(7) . . . . ?
C71 C65 C66 C67 14.3(9) . . . . ?
N8 C66 C67 C68 -0.2(7) . . . . ?
C65 C66 C67 C68 176.6(6) . . . . ?
C66 C67 C68 C69 0.2(8) . . . . ?
C66 N8 C69 C68 -0.1(7) . . . . ?
C66 N8 C69 C70 -171.2(6) . . . . ?
C67 C68 C69 N8 -0.1(7) . . . . ?
C67 C68 C69 C70 170.2(7) . . . . ?
N8 C69 C70 C61 -37.8(9) . . . 2_676 ?
C68 C69 C70 C61 153.3(7) . . . 2_676 ?
N8 C69 C70 C72 -158.8(6) . . . . ?
C68 C69 C70 C72 32.4(10) . . . . ?
N8 C69 C70 C73 83.0(8) . . . . ?
C68 C69 C70 C73 -85.8(9) . . . . ?
C66 C65 C74 C75 -27.2(11) . . . . ?
C64 C65 C74 C75 -151.3(9) . . . . ?
C71 C65 C74 C75 91.5(10) . . . . ?
C66 C65 C74 C79 155.7(8) . . . . ?
C64 C65 C74 C79 31.6(12) . . . . ?
C71 C65 C74 C79 -85.5(8) . . . . ?
C79 C74 C75 C76 -0.3(13) . . . . ?
C65 C74 C75 C76 -177.4(8) . . . . ?
C74 C75 C76 C77 -0.8(13) . . . . ?
C75 C76 C77 C78 2.3(11) . . . . ?
C75 C76 C77 C80 -176.5(7) . . . . ?
C76 C77 C78 C79 -2.7(10) . . . . ?
C80 C77 C78 C79 176.0(6) . . . . ?
C75 C74 C79 C78 -0.1(12) . . . . ?
C65 C74 C79 C78 177.0(8) . . . . ?
C77 C78 C79 C74 1.7(11) . . . . ?
Pr1 O8 C80 O7 -9.4(9) . . . . ?
Pr1 O8 C80 C77 170.2(4) . . . . ?
Pr2 O7 C80 O8 -34.2(8) . . . . ?
Pr2 O7 C80 C77 146.1(4) . . . . ?
C78 C77 C80 O8 6.5(9) . . . . ?
C76 C77 C80 O8 -174.8(6) . . . . ?
C78 C77 C80 O7 -173.8(6) . . . . ?
C76 C77 C80 O7 4.9(9) . . . . ?
C84 N9 C81 C82 0.2(5) . . . . ?
C84 N9 C81 C90 -171.2(4) . . . 2_657 ?
N9 C81 C82 C83 -0.4(6) . . . . ?
C90 C81 C82 C83 170.3(5) 2_657 . . . ?
C81 C82 C83 C84 0.4(7) . . . . ?
C82 C83 C84 N9 -0.2(6) . . . . ?
C82 C83 C84 C85 176.3(5) . . . . ?
C81 N9 C84 C83 0.0(6) . . . . ?
C81 N9 C84 C85 -176.9(4) . . . . ?
C83 C84 C85 C86 -102.2(6) . . . . ?
N9 C84 C85 C86 73.9(6) . . . . ?
C83 C84 C85 C94 133.9(6) . . . . ?
N9 C84 C85 C94 -50.0(6) . . . . ?
C83 C84 C85 C91 15.9(7) . . . . ?
N9 C84 C85 C91 -168.1(4) . . . . ?
C89 N10 C86 C87 0.1(5) . . . . ?
C89 N10 C86 C85 -178.5(4) . . . . ?
C84 C85 C86 N10 -77.4(5) . . . . ?
C94 C85 C86 N10 47.2(6) . . . . ?
C91 C85 C86 N10 165.1(4) . . . . ?
C84 C85 C86 C87 104.3(6) . . . . ?
C94 C85 C86 C87 -131.0(5) . . . . ?
C91 C85 C86 C87 -13.1(7) . . . . ?
N10 C86 C87 C88 0.3(6) . . . . ?
C85 C86 C87 C88 178.7(5) . . . . ?
C86 C87 C88 C89 -0.6(6) . . . . ?
C87 C88 C89 N10 0.6(6) . . . . ?
C87 C88 C89 C90 -168.3(5) . . . . ?
C86 N10 C89 C88 -0.5(5) . . . . ?
C86 N10 C89 C90 169.5(4) . . . . ?
C88 C89 C90 C81 -147.9(5) . . . 2_657 ?
N10 C89 C90 C81 44.6(6) . . . 2_657 ?
C88 C89 C90 C92 -26.9(7) . . . . ?
N10 C89 C90 C92 165.6(5) . . . . ?
C88 C89 C90 C93 91.2(7) . . . . ?
N10 C89 C90 C93 -76.3(6) . . . . ?
C84 C85 C94 C99 -28.2(7) . . . . ?
C86 C85 C94 C99 -150.9(5) . . . . ?
C91 C85 C94 C99 90.2(6) . . . . ?
C84 C85 C94 C95 155.0(4) . . . . ?
C86 C85 C94 C95 32.3(6) . . . . ?
C91 C85 C94 C95 -86.6(6) . . . . ?
C99 C94 C95 C96 1.6(7) . . . . ?
C85 C94 C95 C96 178.6(4) . . . . ?
C94 C95 C96 C97 -1.0(7) . . . . ?
C95 C96 C97 C98 -0.3(7) . . . . ?
C95 C96 C97 C100 -179.2(4) . . . . ?
C96 C97 C98 C99 0.9(7) . . . . ?
C100 C97 C98 C99 179.9(5) . . . . ?
C95 C94 C99 C98 -1.0(7) . . . . ?
C85 C94 C99 C98 -177.8(5) . . . . ?
C97 C98 C99 C94 -0.3(8) . . . . ?
Pr1 O9 C100 O10 -17.0(6) . . . . ?
Pr1 O9 C100 C97 162.1(3) . . . . ?
Pr2 O10 C100 O9 -42.8(9) 2_667 . . . ?
Pr2 O10 C100 C97 138.2(5) 2_667 . . . ?
C98 C97 C100 O9 176.7(4) . . . . ?
C96 C97 C100 O9 -4.4(7) . . . . ?
C98 C97 C100 O10 -4.2(7) . . . . ?
C96 C97 C100 O10 174.7(4) . . . . ?
C4B N1B C1B C2B -1(2) . . . . ?
C4B N1B C1B C10B -170.5(14) . . . 2_776 ?
N1B C1B C2B C3B 1(2) . . . . ?
C10B C1B C2B C3B 167.9(18) 2_776 . . . ?
C1B C2B C3B C4B 0(2) . . . . ?
C2B C3B C4B N1B -0.4(18) . . . . ?
C2B C3B C4B C5B 172.7(14) . . . . ?
C1B N1B C4B C3B 0.9(19) . . . . ?
C1B N1B C4B C5B -172.3(14) . . . . ?
C3B C4B C5B C6B -95.1(18) . . . . ?
N1B C4B C5B C6B 76.8(18) . . . . ?
C3B C4B C5B C18B 21(2) . . . . ?
N1B C4B C5B C18B -167.1(15) . . . . ?
C3B C4B C5B C11B 142.6(16) . . . . ?
N1B C4B C5B C11B -46(2) . . . . ?
C9B N2BN C6B C7B 4.7(18) . . . . ?
C9B N2BN C6B C5B -179.6(14) . . . . ?
C18B C5B C6B N2BN 168.4(14) . . . . ?
C11B C5B C6B N2BN 50(2) . . . . ?
C4B C5B C6B N2BN -72.4(18) . . . . ?
C18B C5B C6B C7B -17(2) . . . . ?
C11B C5B C6B C7B -135.1(17) . . . . ?
C4B C5B C6B C7B 102.4(18) . . . . ?
N2BN C6B C7B C8B -4.6(18) . . . . ?
C5B C6B C7B C8B 180.0(15) . . . . ?
C6B C7B C8B C9B 3(2) . . . . ?
C7B C8B C9B C10B -178(2) . . . . ?
C7B C8B C9B N2BN -0.3(19) . . . . ?
C6B N2BN C9B C10B 174.8(18) . . . . ?
C6B N2BN C9B C8B -2.7(18) . . . . ?
C8B C9B C10B C19B -24(3) . . . . ?
N2BN C9B C10B C19B 159.5(18) . . . . ?
C8B C9B C10B C20B 96(3) . . . . ?
N2BN C9B C10B C20B -81(2) . . . . ?
C8B C9B C10B C1B -150.0(19) . . . 2_776 ?
N2BN C9B C10B C1B 33(3) . . . 2_776 ?
C6B C5B C11B C16B 28(2) . . . . ?
C18B C5B C11B C16B -89(2) . . . . ?
C4B C5B C11B C16B 147.8(18) . . . . ?
C6B C5B C11B C12B -153.0(18) . . . . ?
C18B C5B C11B C12B 90(2) . . . . ?
C4B C5B C11B C12B -33(2) . . . . ?
C16B C11B C12B C13B 6(3) . . . . ?
C5B C11B C12B C13B -172(2) . . . . ?
C11B C12B C13B C14B -8(4) . . . . ?
C12B C13B C14B C15B 3(4) . . . . ?
C12B C13B C14B C17B -172(2) . . . . ?
C13B C14B C15B C16B 3(4) . . . . ?
C17B C14B C15B C16B 178(2) . . . . ?
C12B C11B C16B C15B 0(3) . . . . ?
C5B C11B C16B C15B 178.4(18) . . . . ?
C14B C15B C16B C11B -4(4) . . . . ?
C15B C14B C17B O1B 178(3) . . . . ?
C13B C14B C17B O1B -7(5) . . . . ?
C15B C14B C17B O2B 12(4) . . . . ?
C13B C14B C17B O2B -173(2) . . . . ?
C2E N1E C1E O1E -0.1(4) . . . . ?
C3E N1E C1E O1E 179.8(4) . . . . ?
C3F N1F C1F O1F 179.7(3) . . . . ?
C2F N1F C1F O1F 0.4(3) . . . . ?
C3C N1C C1C O1C 176.1(6) . . . . ?
C2C N1C C1C O1C 6.9(10) . . . . ?
O1H C1H N1H C3H -179.9(3) . . . . ?
O1H C1H N1H C2H -0.2(3) . . . . ?
C2D N1D C1D O1D 0.5(3) . . . . ?
C4D N1D C1D O1D -179.7(3) . . . . ?
C1D N1D C2D C3D 88.0(8) . . . . ?
C4D N1D C2D C3D -91.9(8) . . . . ?
C1D N1D C4D C5D 104.6(7) . . . . ?
C2D N1D C4D C5D -75.6(7) . . . . ?
C3I N1I C1I O1I 180.0(3) . . . . ?
C2I N1I C1I O1I 0.6(3) . . . . ?
C3G N1G C1G O1G 167.5(18) . . . . ?
C2G N1G C1G O1G -8(3) . . . . ?
Pr2 O1A C1A N1A -153.9(11) . . . . ?
C2A N1A C1A O1A -0.1(3) . . . . ?
C3A N1A C1A O1A -180.0(3) . . . . ?
Pr2 O1AB C1AB N1AB -178.7(11) . . . . ?
C2AB N1AB C1AB O1AB 0.1(3) . . . . ?
C3AB N1AB C1AB O1AB 179.8(3) . . . . ?
Pr1 O1AA C1AA N1AA 119.8(8) . . . . ?
C3AA N1AA C1AA O1AA -179.9(4) . . . . ?
C2AA N1AA C1AA O1AA -0.1(4) . . . . ?

_refine_diff_density_max         1.150
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.096




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1475466'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;
# start Validation Reply Form

_vrf_CHEMW03_shelx               
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: A region in the unit cell consisted of severely disordered 
solvent molecules that could not be adequately modeled.  The program, 
Squeeze, was used to remove the contribution to the scattering factors 
due to this solvent.
;
_vrf_PLAT220_shelx               
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        8.2 Ratio 
RESPONSE: There is a disordered DMF molecule coordinated to the Pr cation.  
The remaining atoms of the complex are well behaved.
;
_vrf_PLAT915_shelx               
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         44 %     
RESPONSE: ...
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3 C14 H8 O4 2-, 2 Pr 3+, 4 C3 H7 N O,  C6 H14'
_chemical_formula_sum            'C60 H68 N16 O4 Pr2'
_chemical_formula_weight         1359.12

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   28.8960(9)
_cell_length_b                   8.6749(3)
_cell_length_c                   14.2513(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.0560(10)
_cell_angle_gamma                90
_cell_volume                     3209.29(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7194
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.3

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.556
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
SADABS.  G. M. Sheldrick, Apex II release 2010, Bruker AXS, Inc.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed fine focus tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD with Bruker Apex II detector'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10221
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.475
_diffrn_reflns_theta_max         33.678
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.726
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.726
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.724
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7556
_reflns_number_gt                6693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_max     0.723
_reflns_Friedel_fraction_full    1.000

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.500 -0.186 0.444 262 84 ' '
2 0.000 0.314 0.567 262 84 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'

_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'Shelxl-2014/7, Sheldrick, G. M. 2015'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/Plus, Siemens Analytical'



_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 A cylindrical region parallel to the c-axis contained some disordered 
solvent.  The solvent appeared to be a mixture of n-hexane and DMF.  Attempts 
to model the disorder were unsatisfactory.  The contributions to the 
scattering factors due to these solvent molecules were removed by use of 
the utility SQUEEZE (Sluis and Spek, 1990) in PLATON98 (Spek, 1998).  
PLATON98 was used as incorporated in WinGX (Farrugia, 1999). 

Refined as a 2-component inversion twin.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.110(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7556
_refine_ls_number_parameters     392
_refine_ls_number_restraints     413
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.001

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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8356(2) 0.7697(7) 0.6652(4) 0.0167(11) Uani 1 1 d . U . . .
C2 C 0.8845(2) 0.7691(7) 0.7648(4) 0.0218(12) Uani 1 1 d . U . . .
C3 C 0.9071(2) 0.6321(7) 0.8084(5) 0.040(2) Uani 1 1 d . U . . .
H3 H 0.8917 0.5374 0.7763 0.048 Uiso 1 1 calc R U . . .
C4 C 0.9530(3) 0.6320(7) 0.9004(6) 0.046(2) Uani 1 1 d . U . . .
H4 H 0.9687 0.5364 0.9297 0.056 Uiso 1 1 calc R U . . .
C5 C 0.9764(2) 0.7693(8) 0.9506(5) 0.0316(15) Uani 1 1 d . U . . .
C6 C 0.9529(3) 0.9045(8) 0.9018(6) 0.047(2) Uani 1 1 d . U . . .
H6 H 0.9687 1.0003 0.9305 0.056 Uiso 1 1 calc R U . . .
C7 C 0.9068(3) 0.9036(8) 0.8120(5) 0.0396(18) Uani 1 1 d . U . . .
H7 H 0.8905 0.9986 0.7828 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7844(2) 0.4190(7) 0.3617(4) 0.0162(11) Uani 1 1 d . U . . .
C9 C 0.7918(2) 0.4180(6) 0.2638(4) 0.0154(10) Uani 1 1 d . U . . .
C10 C 0.8171(2) 0.2938(6) 0.2437(4) 0.0164(11) Uani 1 1 d . U . . .
H10 H 0.8297 0.2111 0.2920 0.020 Uiso 1 1 calc R U . . .
C11 C 0.8236(2) 0.2919(6) 0.1528(4) 0.0167(11) Uani 1 1 d . U . . .
H11 H 0.8426 0.2106 0.1414 0.020 Uiso 1 1 calc R U . . .
C12 C 0.8026(2) 0.4082(7) 0.0778(4) 0.0178(11) Uani 1 1 d . U . . .
C13 C 0.7789(2) 0.5334(7) 0.1002(5) 0.0239(13) Uani 1 1 d . U . . .
H13 H 0.7660 0.6162 0.0520 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7739(2) 0.5377(7) 0.1932(4) 0.0206(12) Uani 1 1 d . U . . .
H14 H 0.7580 0.6241 0.2081 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6980(2) 0.8183(6) 0.3240(4) 0.0135(10) Uani 1 1 d . U . . .
C16 C 0.6943(2) 0.8600(6) 0.2197(4) 0.0140(10) Uani 1 1 d . U . . .
C17 C 0.7325(2) 0.9458(7) 0.2108(4) 0.0211(12) Uani 1 1 d . U . . .
H17 H 0.7587 0.9925 0.2710 0.025 Uiso 1 1 calc R U . . .
C18 C 0.7325(2) 0.9640(7) 0.1131(5) 0.0229(13) Uani 1 1 d . U . . .
H18 H 0.7594 1.0212 0.1079 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6941(2) 0.9000(7) 0.0243(4) 0.0171(11) Uani 1 1 d . U . . .
C20 C 0.6542(2) 0.8183(7) 0.0324(4) 0.0187(12) Uani 1 1 d . U . . .
H20 H 0.6269 0.7767 -0.0283 0.022 Uiso 1 1 calc R U . . .
C21 C 0.6549(2) 0.7981(7) 0.1306(4) 0.0195(11) Uani 1 1 d . U . . .
H21 H 0.6280 0.7416 0.1362 0.023 Uiso 1 1 calc R U . . .
O1 O 0.81967(16) 0.8998(5) 0.6253(4) 0.0263(10) Uani 1 1 d . U . . .
O2 O 0.81396(14) 0.6447(4) 0.6277(3) 0.0204(9) Uani 1 1 d . U . . .
O3 O 0.77407(15) 0.5447(4) 0.3911(3) 0.0202(9) Uani 1 1 d . U . . .
O4 O 0.78924(16) 0.2910(5) 0.4077(3) 0.0205(9) Uani 1 1 d . U . . .
O5 O 0.73882(14) 0.8581(4) 0.4065(3) 0.0127(7) Uani 1 1 d . U . . .
O6 O 0.66459(15) 0.7322(5) 0.3297(3) 0.0153(8) Uani 1 1 d . U . . .
Pr1 Pr 0.72699(2) 0.59698(6) 0.49427(2) 0.01037(7) Uani 1 1 d . U . . .
O1A O 0.6583(12) 0.505(3) 0.545(2) 0.032(3) Uani 0.53 1 d D U P A 1
N1A N 0.6027(5) 0.3034(15) 0.4979(9) 0.058(3) Uani 0.53 1 d D U P A 1
C1A C 0.6490(6) 0.367(2) 0.5483(17) 0.043(3) Uani 0.53 1 d D U P A 1
H1A H 0.6769 0.3011 0.5896 0.052 Uiso 0.53 1 calc R U P A 1
C2A C 0.5620(7) 0.399(2) 0.4376(18) 0.108(7) Uani 0.53 1 d D U P A 1
H2A1 H 0.5302 0.3394 0.4017 0.162 Uiso 0.53 1 d R U P A 1
H2A2 H 0.5701 0.4520 0.3859 0.162 Uiso 0.53 1 d R U P A 1
H2A3 H 0.5575 0.4749 0.4837 0.162 Uiso 0.53 1 d R U P A 1
C3A C 0.5961(7) 0.138(2) 0.5068(17) 0.112(7) Uani 0.53 1 d D U P A 1
H3A1 H 0.5742 0.0946 0.4379 0.168 Uiso 0.53 1 d R U P A 1
H3A2 H 0.5802 0.1190 0.5540 0.168 Uiso 0.53 1 d R U P A 1
H3A3 H 0.6301 0.0889 0.5349 0.168 Uiso 0.53 1 d R U P A 1
O1B O 0.6592(13) 0.503(3) 0.540(3) 0.031(3) Uani 0.47 1 d D U P A 2
N1B N 0.6142(5) 0.3387(17) 0.5959(10) 0.058(3) Uani 0.47 1 d D U P A 2
C1B C 0.6466(7) 0.375(2) 0.5570(19) 0.039(3) Uani 0.47 1 d D U P A 2
H1B H 0.6623 0.2906 0.5400 0.047 Uiso 0.47 1 calc R U P A 2
C2B C 0.5895(9) 0.456(3) 0.624(2) 0.109(8) Uani 0.47 1 d D U P A 2
H2B1 H 0.5826 0.5449 0.5772 0.163 Uiso 0.47 1 d R U P A 2
H2B2 H 0.6132 0.4856 0.6950 0.163 Uiso 0.47 1 d R U P A 2
H2B3 H 0.5571 0.4191 0.6223 0.163 Uiso 0.47 1 d R U P A 2
C3B C 0.6058(9) 0.174(2) 0.6094(19) 0.094(6) Uani 0.47 1 d D U P A 2
H3B1 H 0.5736 0.1416 0.5510 0.141 Uiso 0.47 1 d R U P A 2
H3B2 H 0.6037 0.1570 0.6754 0.141 Uiso 0.47 1 d R U P A 2
H3B3 H 0.6345 0.1146 0.6091 0.141 Uiso 0.47 1 d R U P A 2
O1C O 0.5737(5) 0.5586(15) -0.1417(12) 0.121(5) Uani 0.67 1 d D U P . .
N1C N 0.6010(5) 0.3066(15) -0.0970(12) 0.093(4) Uani 0.67 1 d D U P . .
C1C C 0.5686(6) 0.4211(16) -0.1389(14) 0.092(4) Uani 0.67 1 d D U P . .
H1C H 0.5338 0.3884 -0.1745 0.110 Uiso 0.67 1 calc R U P . .
C2C C 0.6479(6) 0.338(2) -0.0125(14) 0.084(5) Uani 0.67 1 d D U P . .
H2C1 H 0.6526 0.4493 -0.0032 0.125 Uiso 0.67 1 calc R U P . .
H2C2 H 0.6759 0.2938 -0.0255 0.125 Uiso 0.67 1 calc R U P . .
H2C3 H 0.6485 0.2915 0.0507 0.125 Uiso 0.67 1 calc R U P . .
C3C C 0.5787(7) 0.1499(16) -0.1226(16) 0.108(6) Uani 0.67 1 d D U P . .
H3C1 H 0.5540 0.1352 -0.0933 0.162 Uiso 0.67 1 calc R U P . .
H3C2 H 0.6062 0.0731 -0.0930 0.162 Uiso 0.67 1 calc R U P . .
H3C3 H 0.5609 0.1374 -0.1987 0.162 Uiso 0.67 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.249(7) . ?
C1 O1 1.257(7) . ?
C1 C2 1.498(7) . ?
C2 C7 1.359(9) . ?
C2 C3 1.368(9) . ?
C3 C4 1.395(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(9) . ?
C5 C5 1.468(12) 2_757 ?
C6 C7 1.383(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 O3 1.250(7) . ?
C8 O4 1.265(7) . ?
C8 C9 1.502(7) . ?
C9 C14 1.379(8) . ?
C9 C10 1.400(7) . ?
C10 C11 1.389(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(8) . ?
C12 C19 1.501(7) 4_645 ?
C13 C14 1.395(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 O6 1.250(6) . ?
C15 O5 1.294(6) . ?
C15 C16 1.488(7) . ?
C15 Pr1 2.913(5) . ?
C16 C17 1.381(8) . ?
C16 C21 1.389(8) . ?
C17 C18 1.402(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(8) . ?
C19 C12 1.501(7) 4_655 ?
C20 C21 1.402(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
O1 Pr1 2.373(4) 4_656 ?
O2 Pr1 2.430(4) . ?
O3 Pr1 2.444(3) . ?
O4 Pr1 2.363(4) 4_646 ?
O5 Pr1 2.458(4) 4_656 ?
O5 Pr1 2.681(4) . ?
O6 Pr1 2.533(4) . ?
Pr1 O4 2.363(4) 4_656 ?
Pr1 O1 2.373(4) 4_646 ?
Pr1 O1B 2.45(2) . ?
Pr1 O5 2.458(4) 4_646 ?
Pr1 O1A 2.52(2) . ?
O1A C1A 1.234(11) . ?
N1A C1A 1.328(14) . ?
N1A C2A 1.385(16) . ?
N1A C3A 1.462(16) . ?
C1A H1A 0.9500 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
O1B C1B 1.228(11) . ?
N1B C1B 1.318(14) . ?
N1B C2B 1.394(16) . ?
N1B C3B 1.473(16) . ?
C1B H1B 0.9500 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
O1C C1C 1.205(12) . ?
N1C C1C 1.315(14) . ?
N1C C2C 1.388(15) . ?
N1C C3C 1.481(16) . ?
C1C H1C 0.9500 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 124.7(5) . . ?
O2 C1 C2 119.3(5) . . ?
O1 C1 C2 116.0(5) . . ?
C7 C2 C3 119.5(5) . . ?
C7 C2 C1 120.7(5) . . ?
C3 C2 C1 119.8(5) . . ?
C2 C3 C4 119.6(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 121.8(6) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 116.3(6) . . ?
C6 C5 C5 121.8(4) . 2_757 ?
C4 C5 C5 121.8(4) . 2_757 ?
C5 C6 C7 121.5(7) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 121.2(6) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
O3 C8 O4 125.5(5) . . ?
O3 C8 C9 118.0(5) . . ?
O4 C8 C9 116.6(5) . . ?
C14 C9 C10 119.5(4) . . ?
C14 C9 C8 120.8(5) . . ?
C10 C9 C8 119.7(5) . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 118.6(5) . . ?
C13 C12 C19 120.4(5) . 4_645 ?
C11 C12 C19 121.1(5) . 4_645 ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C9 C14 C13 120.7(5) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
O6 C15 O5 121.5(5) . . ?
O6 C15 C16 119.4(5) . . ?
O5 C15 C16 118.6(5) . . ?
O6 C15 Pr1 60.1(3) . . ?
O5 C15 Pr1 66.7(3) . . ?
C16 C15 Pr1 149.3(3) . . ?
C17 C16 C21 119.5(5) . . ?
C17 C16 C15 120.9(5) . . ?
C21 C16 C15 119.3(5) . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 C12 120.1(5) . 4_655 ?
C20 C19 C12 120.5(5) . 4_655 ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C16 C21 C20 120.6(5) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C1 O1 Pr1 162.3(4) . 4_656 ?
C1 O2 Pr1 129.4(3) . . ?
C8 O3 Pr1 129.9(3) . . ?
C8 O4 Pr1 157.8(4) . 4_646 ?
C15 O5 Pr1 136.3(3) . 4_656 ?
C15 O5 Pr1 86.9(3) . . ?
Pr1 O5 Pr1 123.06(13) 4_656 . ?
C15 O6 Pr1 94.6(3) . . ?
O4 Pr1 O1 137.79(15) 4_656 4_646 ?
O4 Pr1 O2 79.71(13) 4_656 . ?
O1 Pr1 O2 138.67(14) 4_646 . ?
O4 Pr1 O3 142.70(13) 4_656 . ?
O1 Pr1 O3 74.05(14) 4_646 . ?
O2 Pr1 O3 81.06(13) . . ?
O4 Pr1 O1B 72.0(7) 4_656 . ?
O1 Pr1 O1B 71.5(8) 4_646 . ?
O2 Pr1 O1B 121.4(8) . . ?
O3 Pr1 O1B 144.7(7) . . ?
O4 Pr1 O5 113.24(13) 4_656 4_646 ?
O1 Pr1 O5 76.29(14) 4_646 4_646 ?
O2 Pr1 O5 71.18(12) . 4_646 ?
O3 Pr1 O5 90.00(12) . 4_646 ?
O1B Pr1 O5 74.6(8) . 4_646 ?
O4 Pr1 O1A 70.7(6) 4_656 . ?
O1 Pr1 O1A 73.0(6) 4_646 . ?
O2 Pr1 O1A 120.2(7) . . ?
O3 Pr1 O1A 146.1(6) . . ?
O5 Pr1 O1A 74.7(7) 4_646 . ?
O4 Pr1 O6 88.41(13) 4_656 . ?
O1 Pr1 O6 73.75(17) 4_646 . ?
O2 Pr1 O6 135.77(12) . . ?
O3 Pr1 O6 83.51(12) . . ?
O1B Pr1 O6 94.1(8) . . ?
O5 Pr1 O6 150.00(13) 4_646 . ?
O1A Pr1 O6 94.8(7) . . ?
O4 Pr1 O5 76.88(12) 4_656 . ?
O1 Pr1 O5 115.03(14) 4_646 . ?
O2 Pr1 O5 85.47(12) . . ?
O3 Pr1 O5 69.98(11) . . ?
O1B Pr1 O5 133.0(8) . . ?
O5 Pr1 O5 151.54(2) 4_646 . ?
O1A Pr1 O5 132.8(7) . . ?
O6 Pr1 O5 50.31(12) . . ?
O4 Pr1 C15 87.93(14) 4_656 . ?
O1 Pr1 C15 90.71(15) 4_646 . ?
O2 Pr1 C15 111.07(14) . . ?
O3 Pr1 C15 69.76(13) . . ?
O1B Pr1 C15 117.8(8) . . ?
O5 Pr1 C15 158.50(12) 4_646 . ?
O1A Pr1 C15 118.2(7) . . ?
O6 Pr1 C15 25.32(13) . . ?
O5 Pr1 C15 26.33(13) . . ?
C1A O1A Pr1 122.0(16) . . ?
C1A N1A C2A 117.9(13) . . ?
C1A N1A C3A 119.9(13) . . ?
C2A N1A C3A 122.2(13) . . ?
O1A C1A N1A 124.5(14) . . ?
O1A C1A H1A 117.7 . . ?
N1A C1A H1A 117.7 . . ?
N1A C2A H2A1 110.9 . . ?
N1A C2A H2A2 109.3 . . ?
H2A1 C2A H2A2 109.5 . . ?
N1A C2A H2A3 108.2 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
N1A C3A H3A1 110.0 . . ?
N1A C3A H3A2 110.1 . . ?
H3A1 C3A H3A2 109.5 . . ?
N1A C3A H3A3 108.4 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C1B O1B Pr1 134(2) . . ?
C1B N1B C2B 119.4(13) . . ?
C1B N1B C3B 118.4(13) . . ?
C2B N1B C3B 122.2(13) . . ?
O1B C1B N1B 129.1(16) . . ?
O1B C1B H1B 115.4 . . ?
N1B C1B H1B 115.4 . . ?
N1B C2B H2B1 111.2 . . ?
N1B C2B H2B2 105.9 . . ?
H2B1 C2B H2B2 109.5 . . ?
N1B C2B H2B3 111.3 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
N1B C3B H3B1 108.6 . . ?
N1B C3B H3B2 110.9 . . ?
H3B1 C3B H3B2 109.5 . . ?
N1B C3B H3B3 108.8 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C1C N1C C2C 118.5(13) . . ?
C1C N1C C3C 115.8(12) . . ?
C2C N1C C3C 123.1(13) . . ?
O1C C1C N1C 133.6(16) . . ?
O1C C1C H1C 113.2 . . ?
N1C C1C H1C 113.2 . . ?
N1C C2C H2C1 109.5 . . ?
N1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
N1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
N1C C3C H3C1 109.5 . . ?
N1C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
N1C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?

_refine_diff_density_max         1.785
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.127




