#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215398.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7215398
loop_
_publ_author_name
'Fu, Ruibiao'
'Hu, Shengmin'
'Wu, Xintao'
_publ_section_title
;
 New luminescent complexes for recognition and reversible sensing small
 molecules
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6007
_journal_paper_doi               10.1039/c1ce05382e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C120 H99 N6 O25.5 Pr2 S6'
_chemical_formula_weight         2507.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.055(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0813(15)
_cell_length_b                   16.5778(7)
_cell_length_c                   28.3107(18)
_cell_measurement_reflns_used    22571
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0007
_cell_volume                     11128.5(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            84400
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7553
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5116
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.775
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1441
_refine_ls_number_reflns         25373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0625P)²+15.3148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                18727
_reflns_number_total             25373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05382e.txt
_cod_data_source_block           f1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C120 H99 N6 O25.50 Pr2 S6'
_cod_database_code               7215398
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pr1 Pr 0.438119(11) -0.015155(16) -0.089011(10) 0.04478(8) Uani 1 1 d .
Pr2 Pr 1.085805(11) 0.052795(15) 0.118851(10) 0.04339(8) Uani 1 1 d .
S1 S 0.51399(6) -0.15627(8) 0.00462(5) 0.0501(3) Uani 1 1 d .
S2 S 1.11404(6) -0.11737(8) 0.03458(5) 0.0539(3) Uani 1 1 d .
S3 S 0.49195(7) -0.14188(9) -0.18496(6) 0.0654(4) Uani 1 1 d .
S4 S -0.13630(7) -0.13507(9) -0.24313(6) 0.0682(4) Uani 1 1 d .
S5 S 0.33075(6) -0.18130(9) -0.09957(7) 0.0655(4) Uani 1 1 d .
S6 S -0.25965(8) -0.21988(13) -0.06684(10) 0.0949(7) Uani 1 1 d .
O1 O 0.54899(16) -0.1040(2) 0.04020(14) 0.0625(10) Uani 1 1 d .
O2 O 0.46582(15) -0.1117(2) -0.02139(15) 0.0632(10) Uani 1 1 d .
O3 O 0.54750(16) -0.1942(2) -0.02574(14) 0.0612(10) Uani 1 1 d .
O4 O 1.08745(15) -0.0720(2) 0.06944(13) 0.0524(8) Uani 1 1 d .
O5 O 1.15371(18) -0.0680(3) 0.01514(16) 0.0717(11) Uani 1 1 d .
O6 O 1.07206(17) -0.1546(2) -0.00134(15) 0.0695(11) Uani 1 1 d .
O7 O 0.47429(18) -0.0859(2) -0.14984(16) 0.0710(11) Uani 1 1 d .
O8 O 0.4463(2) -0.1910(3) -0.20882(18) 0.0830(13) Uani 1 1 d .
O9 O 0.5400(2) -0.1880(3) -0.16392(19) 0.0950(15) Uani 1 1 d .
O10 O -0.09966(15) -0.0930(2) -0.20332(13) 0.0560(9) Uani 1 1 d .
O11 O -0.1808(2) -0.1780(3) -0.22531(19) 0.0933(15) Uani 1 1 d .
O12 O -0.1043(2) -0.1833(3) -0.27112(19) 0.0984(16) Uani 1 1 d .
O13 O 0.37065(15) -0.1218(2) -0.11392(16) 0.0670(11) Uani 1 1 d .
O14 O 0.31162(18) -0.1558(2) -0.05709(19) 0.0802(13) Uani 1 1 d .
O15 O 0.28583(16) -0.2005(3) -0.13851(18) 0.0816(13) Uani 1 1 d .
O16 O -0.2065(2) -0.2052(4) -0.0334(2) 0.114(2) Uani 1 1 d .
O17 O -0.2513(3) -0.2234(4) -0.1141(2) 0.133(3) Uani 1 1 d .
O18 O -0.2989(3) -0.1606(4) -0.0559(3) 0.152(3) Uani 1 1 d .
O19 O 0.36942(18) -0.0153(3) -0.03081(16) 0.0745(12) Uani 1 1 d .
O20 O 0.54161(16) -0.0003(3) -0.06411(15) 0.0664(11) Uani 1 1 d .
O21 O 1.14399(17) 0.1790(2) 0.13161(16) 0.0703(11) Uani 1 1 d .
O22 O 1.14433(16) 0.0775(2) 0.05276(16) 0.0671(11) Uani 1 1 d .
O23 O 1.03465(17) 0.1140(3) 0.04091(14) 0.0725(11) Uani 1 1 d .
O24 O 0.3232(3) -0.2157(4) -0.2288(3) 0.134(2) Uani 1 1 d .
O25 O 0.6124(2) -0.0826(4) -0.1062(2) 0.1130(19) Uani 1 1 d .
O26 O 0.2694(5) 0.0428(11) -0.0159(5) 0.171(8) Uani 0.50 1 d P
N1 N 0.35421(18) 0.0689(3) -0.13743(16) 0.0518(10) Uani 1 1 d .
N2 N 0.46292(19) 0.0981(3) -0.14833(17) 0.0564(11) Uani 1 1 d .
N3 N 1.00599(19) 0.1551(3) 0.13625(17) 0.0571(11) Uani 1 1 d .
N4 N 0.97690(18) 0.0055(3) 0.10108(17) 0.0545(11) Uani 1 1 d .
N5 N 1.1827(2) -0.0157(3) 0.15308(18) 0.0630(12) Uani 1 1 d .
N6 N 1.0843(2) -0.0734(3) 0.17672(17) 0.0623(12) Uani 1 1 d .
C1 C 0.4849(2) -0.2312(3) 0.0383(2) 0.0529(12) Uani 1 1 d .
C2 C 0.4272(2) -0.2342(4) 0.0350(2) 0.0671(15) Uani 1 1 d .
H2A H 0.4046 -0.1969 0.0160 0.080 Uiso 1 1 calc R
C3 C 0.4025(3) -0.2925(5) 0.0599(3) 0.086(2) Uani 1 1 d .
H3A H 0.3635 -0.2956 0.0572 0.104 Uiso 1 1 calc R
C4 C 0.4372(3) -0.3458(5) 0.0886(3) 0.089(2) Uani 1 1 d .
H4A H 0.4213 -0.3846 0.1060 0.107 Uiso 1 1 calc R
C5 C 0.4943(3) -0.3428(4) 0.0921(2) 0.0780(19) Uani 1 1 d .
H5A H 0.5165 -0.3797 0.1117 0.094 Uiso 1 1 calc R
C6 C 0.5204(2) -0.2857(3) 0.0671(2) 0.0585(13) Uani 1 1 d .
C7 C 0.5817(2) -0.2836(4) 0.0712(2) 0.0649(15) Uani 1 1 d .
H7A H 0.5956 -0.2466 0.0515 0.078 Uiso 1 1 calc R
C8 C 0.6197(3) -0.3264(4) 0.0988(2) 0.0645(15) Uani 1 1 d .
H8A H 0.6067 -0.3637 0.1188 0.077 Uiso 1 1 calc R
C9 C 0.6808(2) -0.3213(3) 0.1013(2) 0.0570(13) Uani 1 1 d .
C10 C 0.7171(3) -0.3621(4) 0.1373(2) 0.0664(16) Uani 1 1 d .
H10A H 0.7021 -0.3940 0.1590 0.080 Uiso 1 1 calc R
C11 C 0.7748(3) -0.3560(3) 0.1411(2) 0.0617(14) Uani 1 1 d .
H11A H 0.7979 -0.3824 0.1661 0.074 Uiso 1 1 calc R
C12 C 0.7058(3) -0.2750(4) 0.0702(2) 0.0757(18) Uani 1 1 d .
H12A H 0.6828 -0.2463 0.0461 0.091 Uiso 1 1 calc R
C13 C 0.7634(3) -0.2698(4) 0.0734(2) 0.0720(17) Uani 1 1 d .
H13A H 0.7785 -0.2381 0.0516 0.086 Uiso 1 1 calc R
C14 C 0.7992(2) -0.3117(3) 0.1089(2) 0.0560(13) Uani 1 1 d .
C15 C 0.8611(2) -0.3078(3) 0.1118(2) 0.0560(13) Uani 1 1 d .
C16 C 0.8979(3) -0.3110(4) 0.1551(2) 0.0667(15) Uani 1 1 d .
H16A H 0.8834 -0.3151 0.1834 0.080 Uiso 1 1 calc R
C17 C 0.9552(3) -0.3083(4) 0.1575(2) 0.0675(16) Uani 1 1 d .
H17A H 0.9785 -0.3119 0.1873 0.081 Uiso 1 1 calc R
C18 C 0.8850(2) -0.3042(3) 0.0707(2) 0.0588(13) Uani 1 1 d .
H18A H 0.8615 -0.3046 0.0409 0.071 Uiso 1 1 calc R
C19 C 0.9422(2) -0.3001(3) 0.0727(2) 0.0615(14) Uani 1 1 d .
H19A H 0.9568 -0.2969 0.0444 0.074 Uiso 1 1 calc R
C20 C 0.9792(3) -0.3005(3) 0.1170(2) 0.0602(14) Uani 1 1 d .
C21 C 1.0402(3) -0.2943(3) 0.1195(2) 0.0635(15) Uani 1 1 d .
H21A H 1.0628 -0.3143 0.1470 0.076 Uiso 1 1 calc R
C22 C 1.0663(2) -0.2628(3) 0.0866(2) 0.0604(14) Uani 1 1 d .
H22A H 1.0439 -0.2421 0.0592 0.073 Uiso 1 1 calc R
C23 C 1.1280(2) -0.2578(3) 0.0894(2) 0.0576(14) Uani 1 1 d .
C24 C 1.1629(3) -0.3164(4) 0.1140(3) 0.082(2) Uani 1 1 d .
H24A H 1.1472 -0.3584 0.1289 0.098 Uiso 1 1 calc R
C25 C 1.2207(3) -0.3131(5) 0.1166(3) 0.100(3) Uani 1 1 d .
H25A H 1.2434 -0.3526 0.1335 0.120 Uiso 1 1 calc R
C26 C 1.2449(3) -0.2529(6) 0.0947(3) 0.098(3) Uani 1 1 d .
H26A H 1.2838 -0.2510 0.0968 0.118 Uiso 1 1 calc R
C27 C 1.2113(2) -0.1947(4) 0.0695(3) 0.0757(18) Uani 1 1 d .
H27A H 1.2278 -0.1536 0.0544 0.091 Uiso 1 1 calc R
C28 C 1.1538(2) -0.1968(3) 0.0664(2) 0.0555(13) Uani 1 1 d .
C29 C 0.5137(3) -0.0787(3) -0.2288(2) 0.0607(14) Uani 1 1 d .
C30 C 0.5703(3) -0.0789(4) -0.2319(3) 0.0804(19) Uani 1 1 d .
H30A H 0.5956 -0.1078 -0.2097 0.096 Uiso 1 1 calc R
C31 C 0.5897(3) -0.0365(5) -0.2678(3) 0.094(2) Uani 1 1 d .
H31A H 0.6280 -0.0353 -0.2692 0.113 Uiso 1 1 calc R
C32 C 0.5519(4) 0.0035(5) -0.3012(3) 0.093(2) Uani 1 1 d .
H32A H 0.5641 0.0292 -0.3268 0.112 Uiso 1 1 calc R
C33 C 0.4959(3) 0.0062(4) -0.2973(3) 0.0764(18) Uani 1 1 d .
H33A H 0.4711 0.0352 -0.3199 0.092 Uiso 1 1 calc R
C34 C 0.4749(3) -0.0330(3) -0.2607(2) 0.0624(15) Uani 1 1 d .
C35 C 0.4146(3) -0.0277(4) -0.2573(2) 0.0662(15) Uani 1 1 d .
H35A H 0.4012 -0.0651 -0.2375 0.079 Uiso 1 1 calc R
C36 C 0.3777(3) 0.0245(4) -0.2794(2) 0.0682(16) Uani 1 1 d .
H36A H 0.3918 0.0631 -0.2980 0.082 Uiso 1 1 calc R
C37 C 0.3185(3) 0.0291(3) -0.2782(2) 0.0614(14) Uani 1 1 d .
C38 C 0.2845(3) 0.0844(4) -0.3077(2) 0.0668(15) Uani 1 1 d .
H38A H 0.3013 0.1192 -0.3268 0.080 Uiso 1 1 calc R
C39 C 0.2272(3) 0.0886(4) -0.3093(2) 0.0709(16) Uani 1 1 d .
H39A H 0.2066 0.1275 -0.3286 0.085 Uiso 1 1 calc R
C40 C 0.2907(3) -0.0223(4) -0.2505(2) 0.0670(16) Uani 1 1 d .
H40A H 0.3117 -0.0592 -0.2299 0.080 Uiso 1 1 calc R
C41 C 0.2326(3) -0.0192(4) -0.2532(2) 0.0674(16) Uani 1 1 d .
H41A H 0.2156 -0.0551 -0.2349 0.081 Uiso 1 1 calc R
C42 C 0.1987(3) 0.0358(4) -0.2825(2) 0.0680(16) Uani 1 1 d .
C43 C 0.1372(3) 0.0372(4) -0.2885(3) 0.0701(17) Uani 1 1 d .
C44 C 0.1066(3) 0.1081(4) -0.3004(3) 0.089(2) Uani 1 1 d .
H44A H 0.1258 0.1561 -0.3029 0.106 Uiso 1 1 calc R
C45 C 0.0490(3) 0.1084(5) -0.3083(3) 0.095(2) Uani 1 1 d .
H45A H 0.0299 0.1568 -0.3160 0.114 Uiso 1 1 calc R
C46 C 0.1068(3) -0.0310(4) -0.2841(3) 0.092(2) Uani 1 1 d .
H46A H 0.1259 -0.0790 -0.2755 0.110 Uiso 1 1 calc R
C47 C 0.0483(3) -0.0312(4) -0.2921(3) 0.087(2) Uani 1 1 d .
H47A H 0.0294 -0.0791 -0.2884 0.104 Uiso 1 1 calc R
C48 C 0.0179(3) 0.0375(4) -0.3053(3) 0.0742(17) Uani 1 1 d .
C49 C -0.0445(3) 0.0417(5) -0.3129(3) 0.0788(19) Uani 1 1 d .
H49A H -0.0611 0.0876 -0.3280 0.095 Uiso 1 1 calc R
C50 C -0.0782(3) -0.0118(4) -0.3006(2) 0.0707(16) Uani 1 1 d .
H50A H -0.0620 -0.0601 -0.2884 0.085 Uiso 1 1 calc R
C51 C -0.1396(3) -0.0039(4) -0.3041(2) 0.0680(16) Uani 1 1 d .
C52 C -0.1696(3) 0.0588(5) -0.3303(3) 0.087(2) Uani 1 1 d .
H52A H -0.1509 0.0945 -0.3474 0.104 Uiso 1 1 calc R
C53 C -0.2263(3) 0.0679(6) -0.3309(3) 0.094(2) Uani 1 1 d .
H53A H -0.2452 0.1107 -0.3479 0.113 Uiso 1 1 calc R
C54 C -0.2558(3) 0.0154(6) -0.3072(3) 0.097(2) Uani 1 1 d .
H54A H -0.2944 0.0218 -0.3083 0.116 Uiso 1 1 calc R
C55 C -0.2272(3) -0.0469(5) -0.2817(3) 0.085(2) Uani 1 1 d .
H55A H -0.2466 -0.0830 -0.2653 0.102 Uiso 1 1 calc R
C56 C -0.1701(2) -0.0562(4) -0.2802(2) 0.0630(15) Uani 1 1 d .
C57 C 0.3706(2) -0.2707(3) -0.0852(2) 0.0571(13) Uani 1 1 d .
C58 C 0.4272(2) -0.2712(4) -0.0904(2) 0.0675(16) Uani 1 1 d .
H58A H 0.4432 -0.2254 -0.1015 0.081 Uiso 1 1 calc R
C59 C 0.4589(3) -0.3386(4) -0.0793(3) 0.0783(19) Uani 1 1 d .
H59A H 0.4969 -0.3383 -0.0820 0.094 Uiso 1 1 calc R
C60 C 0.4353(3) -0.4070(5) -0.0644(3) 0.086(2) Uani 1 1 d .
H60A H 0.4571 -0.4532 -0.0575 0.103 Uiso 1 1 calc R
C61 C 0.3791(3) -0.4079(4) -0.0594(3) 0.0750(18) Uani 1 1 d .
H61A H 0.3636 -0.4550 -0.0494 0.090 Uiso 1 1 calc R
C62 C 0.3454(2) -0.3394(3) -0.0692(2) 0.0604(14) Uani 1 1 d .
C63 C 0.2859(2) -0.3408(3) -0.0627(2) 0.0591(14) Uani 1 1 d .
H63A H 0.2698 -0.2923 -0.0556 0.071 Uiso 1 1 calc R
C64 C 0.2540(2) -0.4061(3) -0.0662(2) 0.0616(14) Uani 1 1 d .
H64A H 0.2711 -0.4545 -0.0721 0.074 Uiso 1 1 calc R
C65 C 0.1940(2) -0.4097(3) -0.0617(2) 0.0544(13) Uani 1 1 d .
C66 C 0.1672(2) -0.3497(3) -0.0408(2) 0.0629(15) Uani 1 1 d .
H66A H 0.1880 -0.3055 -0.0274 0.075 Uiso 1 1 calc R
C67 C 0.1103(2) -0.3530(3) -0.0391(2) 0.0613(14) Uani 1 1 d .
H67A H 0.0936 -0.3117 -0.0243 0.074 Uiso 1 1 calc R
C68 C 0.1616(3) -0.4750(3) -0.0803(2) 0.0659(16) Uani 1 1 d .
H68A H 0.1788 -0.5174 -0.0937 0.079 Uiso 1 1 calc R
C69 C 0.1049(2) -0.4791(3) -0.0798(2) 0.0628(15) Uani 1 1 d .
H69A H 0.0845 -0.5235 -0.0933 0.075 Uiso 1 1 calc R
C70 C 0.0775(2) -0.4186(3) -0.05949(19) 0.0520(12) Uani 1 1 d .
C71 C 0.0166(2) -0.4229(3) -0.05820(19) 0.0516(12) Uani 1 1 d .
C72 C -0.0163(2) -0.3545(3) -0.0560(2) 0.0616(14) Uani 1 1 d .
H72A H 0.0007 -0.3041 -0.0559 0.074 Uiso 1 1 calc R
C73 C -0.0724(2) -0.3584(4) -0.0539(2) 0.0648(15) Uani 1 1 d .
H73A H -0.0926 -0.3110 -0.0520 0.078 Uiso 1 1 calc R
C74 C -0.0115(3) -0.4974(3) -0.0593(2) 0.0620(15) Uani 1 1 d .
H74A H 0.0087 -0.5447 -0.0614 0.074 Uiso 1 1 calc R
C75 C -0.0675(3) -0.5021(4) -0.0574(2) 0.0645(15) Uani 1 1 d .
H75A H -0.0845 -0.5526 -0.0580 0.077 Uiso 1 1 calc R
C76 C -0.1000(2) -0.4335(4) -0.0547(2) 0.0615(14) Uani 1 1 d .
C77 C -0.1594(3) -0.4398(4) -0.0513(2) 0.0696(16) Uani 1 1 d .
H77A H -0.1734 -0.4914 -0.0478 0.083 Uiso 1 1 calc R
C78 C -0.1947(3) -0.3806(4) -0.0526(2) 0.0719(17) Uani 1 1 d .
H78A H -0.1799 -0.3297 -0.0564 0.086 Uiso 1 1 calc R
C79 C -0.2552(3) -0.3825(4) -0.0489(2) 0.0675(16) Uani 1 1 d .
C80 C -0.2811(3) -0.4542(5) -0.0394(3) 0.088(2) Uani 1 1 d .
H80A H -0.2594 -0.5008 -0.0342 0.105 Uiso 1 1 calc R
C81 C -0.3374(3) -0.4584(5) -0.0376(3) 0.090(2) Uani 1 1 d .
H81A H -0.3539 -0.5077 -0.0325 0.108 Uiso 1 1 calc R
C82 C -0.3692(3) -0.3903(6) -0.0433(3) 0.094(2) Uani 1 1 d .
H82A H -0.4073 -0.3927 -0.0414 0.113 Uiso 1 1 calc R
C83 C -0.3453(3) -0.3183(5) -0.0517(3) 0.096(2) Uani 1 1 d .
H83A H -0.3672 -0.2718 -0.0556 0.116 Uiso 1 1 calc R
C84 C -0.2883(3) -0.3143(4) -0.0544(3) 0.0748(18) Uani 1 1 d .
C85 C 0.5158(3) 0.1119(4) -0.1540(2) 0.0704(16) Uani 1 1 d .
H85A H 0.5442 0.0795 -0.1374 0.085 Uiso 1 1 calc R
C86 C 0.5305(3) 0.1728(4) -0.1838(3) 0.0799(19) Uani 1 1 d .
H86A H 0.5680 0.1810 -0.1865 0.096 Uiso 1 1 calc R
C87 C 0.4899(3) 0.2190(4) -0.2081(2) 0.0764(19) Uani 1 1 d .
H87A H 0.4993 0.2600 -0.2277 0.092 Uiso 1 1 calc R
C88 C 0.4330(3) 0.2061(3) -0.2043(2) 0.0630(15) Uani 1 1 d .
C89 C 0.3877(3) 0.2518(4) -0.2300(2) 0.0767(19) Uani 1 1 d .
H89A H 0.3952 0.2920 -0.2510 0.092 Uiso 1 1 calc R
C90 C 0.3342(3) 0.2382(4) -0.2246(2) 0.0781(19) Uani 1 1 d .
H90A H 0.3054 0.2693 -0.2417 0.094 Uiso 1 1 calc R
C91 C 0.3208(3) 0.1772(3) -0.1932(2) 0.0635(15) Uani 1 1 d .
C92 C 0.2652(3) 0.1611(4) -0.1867(2) 0.0703(17) Uani 1 1 d .
H92A H 0.2352 0.1912 -0.2030 0.084 Uiso 1 1 calc R
C93 C 0.2557(3) 0.1013(4) -0.1567(2) 0.0702(16) Uani 1 1 d .
H93A H 0.2193 0.0905 -0.1516 0.084 Uiso 1 1 calc R
C94 C 0.3008(2) 0.0561(4) -0.1334(2) 0.0622(14) Uani 1 1 d .
H94A H 0.2932 0.0141 -0.1138 0.075 Uiso 1 1 calc R
C95 C 0.3643(2) 0.1300(3) -0.16739(19) 0.0518(12) Uani 1 1 d .
C96 C 0.4215(2) 0.1444(3) -0.17298(19) 0.0517(12) Uani 1 1 d .
C97 C 1.0203(3) 0.2273(4) 0.1547(2) 0.0726(17) Uani 1 1 d .
H97A H 1.0583 0.2406 0.1620 0.087 Uiso 1 1 calc R
C98 C 0.9808(3) 0.2837(4) 0.1633(3) 0.084(2) Uani 1 1 d .
H98A H 0.9927 0.3337 0.1762 0.100 Uiso 1 1 calc R
C99 C 0.9257(3) 0.2666(4) 0.1533(3) 0.085(2) Uani 1 1 d .
H99A H 0.8990 0.3044 0.1589 0.101 Uiso 1 1 calc R
C100 C 0.9088(3) 0.1903(4) 0.1342(2) 0.0678(16) Uani 1 1 d .
C101 C 0.8505(3) 0.1665(5) 0.1228(3) 0.093(2) Uani 1 1 d .
H10F H 0.8225 0.2029 0.1275 0.111 Uiso 1 1 calc R
C102 C 0.8360(3) 0.0930(5) 0.1056(3) 0.085(2) Uani 1 1 d .
H10G H 0.7981 0.0789 0.0988 0.102 Uiso 1 1 calc R
C103 C 0.8776(2) 0.0353(4) 0.0974(2) 0.0662(16) Uani 1 1 d .
C104 C 0.8641(3) -0.0411(4) 0.0793(3) 0.0768(19) Uani 1 1 d .
H10E H 0.8266 -0.0573 0.0720 0.092 Uiso 1 1 calc R
C105 C 0.9064(3) -0.0926(4) 0.0721(3) 0.0744(18) Uani 1 1 d .
H10D H 0.8978 -0.1436 0.0591 0.089 Uiso 1 1 calc R
C106 C 0.9618(2) -0.0679(4) 0.0843(2) 0.0654(15) Uani 1 1 d .
H10B H 0.9901 -0.1043 0.0806 0.079 Uiso 1 1 calc R
C107 C 0.9350(2) 0.0567(3) 0.1086(2) 0.0523(12) Uani 1 1 d .
C108 C 0.9504(2) 0.1356(3) 0.1269(2) 0.0539(13) Uani 1 1 d .
C109 C 1.2310(3) 0.0129(5) 0.1430(3) 0.086(2) Uani 1 1 d .
H10C H 1.2304 0.0598 0.1250 0.104 Uiso 1 1 calc R
C110 C 1.2832(3) -0.0261(7) 0.1590(4) 0.124(4) Uani 1 1 d .
H11B H 1.3164 -0.0057 0.1513 0.149 Uiso 1 1 calc R
C111 C 1.2834(5) -0.0934(8) 0.1856(4) 0.142(5) Uani 1 1 d .
H11C H 1.3174 -0.1195 0.1965 0.170 Uiso 1 1 calc R
C112 C 1.2351(4) -0.1240(5) 0.1966(3) 0.109(3) Uani 1 1 d .
C113 C 1.2339(7) -0.1938(8) 0.2276(6) 0.175(9) Uani 1 1 d .
H11H H 1.2673 -0.2211 0.2391 0.210 Uiso 1 1 calc R
C114 C 1.1884(7) -0.2179(8) 0.2393(6) 0.170(8) Uani 1 1 d .
H11G H 1.1896 -0.2636 0.2585 0.204 Uiso 1 1 calc R
C115 C 1.1352(5) -0.1792(4) 0.2248(3) 0.112(3) Uani 1 1 d .
C116 C 1.0847(7) -0.2022(5) 0.2387(3) 0.143(6) Uani 1 1 d .
H11D H 1.0843 -0.2462 0.2591 0.171 Uiso 1 1 calc R
C117 C 1.0372(5) -0.1623(5) 0.2235(3) 0.115(4) Uani 1 1 d .
H11F H 1.0040 -0.1770 0.2337 0.138 Uiso 1 1 calc R
C118 C 1.0378(4) -0.0978(4) 0.1918(2) 0.082(2) Uani 1 1 d .
H11E H 1.0042 -0.0708 0.1808 0.098 Uiso 1 1 calc R
C119 C 1.1331(4) -0.1132(3) 0.1936(2) 0.077(2) Uani 1 1 d .
C120 C 1.1844(3) -0.0832(4) 0.1802(2) 0.077(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Pr1 O1 142.98(14) . 3_655
O7 Pr1 O13 74.94(14) . .
O1 Pr1 O13 141.40(14) 3_655 .
O7 Pr1 O20 77.13(15) . .
O1 Pr1 O20 74.48(14) 3_655 .
O13 Pr1 O20 138.14(14) . .
O7 Pr1 O2 99.03(14) . .
O1 Pr1 O2 95.51(14) 3_655 .
O13 Pr1 O2 80.26(14) . .
O20 Pr1 O2 74.03(13) . .
O7 Pr1 O19 146.83(14) . .
O1 Pr1 O19 70.09(14) 3_655 .
O13 Pr1 O19 72.97(14) . .
O20 Pr1 O19 123.62(14) . .
O2 Pr1 O19 67.50(14) . .
O7 Pr1 N1 103.27(15) . .
O1 Pr1 N1 82.78(13) 3_655 .
O13 Pr1 N1 79.63(13) . .
O20 Pr1 N1 137.46(13) . .
O2 Pr1 N1 144.76(13) . .
O19 Pr1 N1 79.05(14) . .
O7 Pr1 N2 74.87(14) . .
O1 Pr1 N2 76.19(14) 3_655 .
O13 Pr1 N2 123.07(14) . .
O20 Pr1 N2 77.53(14) . .
O2 Pr1 N2 151.55(13) . .
O19 Pr1 N2 131.09(14) . .
N1 Pr1 N2 62.19(14) . .
O10 Pr2 O4 139.33(12) 3_655 .
O10 Pr2 O21 69.81(13) 3_655 .
O4 Pr2 O21 135.01(13) . .
O10 Pr2 O23 134.54(13) 3_655 .
O4 Pr2 O23 84.13(13) . .
O21 Pr2 O23 88.04(15) . .
O10 Pr2 O22 132.10(12) 3_655 .
O4 Pr2 O22 70.12(12) . .
O21 Pr2 O22 66.88(13) . .
O23 Pr2 O22 63.11(13) . .
O10 Pr2 N5 78.26(14) 3_655 .
O4 Pr2 N5 75.44(13) . .
O21 Pr2 N5 82.50(15) . .
O23 Pr2 N5 139.28(15) . .
O22 Pr2 N5 76.82(15) . .
O10 Pr2 N6 68.09(13) 3_655 .
O4 Pr2 N6 72.39(13) . .
O21 Pr2 N6 129.35(15) . .
O23 Pr2 N6 142.32(15) . .
O22 Pr2 N6 130.04(15) . .
N5 Pr2 N6 62.57(17) . .
O10 Pr2 N3 68.10(13) 3_655 .
O4 Pr2 N3 135.23(13) . .
O21 Pr2 N3 81.13(14) . .
O23 Pr2 N3 69.61(14) . .
O22 Pr2 N3 122.51(14) . .
N5 Pr2 N3 145.94(15) . .
N6 Pr2 N3 107.32(15) . .
O10 Pr2 N4 102.91(13) 3_655 .
O4 Pr2 N4 76.41(12) . .
O21 Pr2 N4 140.29(13) . .
O23 Pr2 N4 69.31(14) . .
O22 Pr2 N4 123.39(14) . .
N5 Pr2 N4 135.69(15) . .
N6 Pr2 N4 76.65(15) . .
N3 Pr2 N4 60.80(14) . .
O3 S1 O2 113.7(2) . .
O3 S1 O1 110.8(2) . .
O2 S1 O1 110.8(2) . .
O3 S1 C1 109.4(2) . .
O2 S1 C1 105.7(2) . .
O1 S1 C1 106.0(2) . .
O5 S2 O6 113.8(3) . .
O5 S2 O4 111.2(2) . .
O6 S2 O4 110.9(2) . .
O5 S2 C28 106.3(3) . .
O6 S2 C28 106.9(2) . .
O4 S2 C28 107.3(2) . .
O9 S3 O8 113.0(3) . .
O9 S3 O7 111.3(3) . .
O8 S3 O7 112.7(3) . .
O9 S3 C29 106.9(3) . .
O8 S3 C29 107.5(3) . .
O7 S3 C29 104.8(3) . .
O12 S4 O11 114.8(3) . .
O12 S4 O10 112.0(3) . .
O11 S4 O10 110.2(3) . .
O12 S4 C56 108.4(3) . .
O11 S4 C56 106.0(3) . .
O10 S4 C56 104.7(2) . .
O14 S5 O15 113.7(3) . .
O14 S5 O13 110.8(3) . .
O15 S5 O13 111.9(3) . .
O14 S5 C57 107.2(3) . .
O15 S5 C57 107.2(3) . .
O13 S5 C57 105.5(2) . .
O17 S6 O18 116.7(5) . .
O17 S6 O16 111.8(4) . .
O18 S6 O16 106.2(4) . .
O17 S6 C84 106.3(4) . .
O18 S6 C84 105.6(4) . .
O16 S6 C84 110.0(3) . .
S1 O1 Pr1 151.3(2) . 3_655
S1 O2 Pr1 142.5(2) . .
S2 O4 Pr2 148.0(2) . .
S3 O7 Pr1 170.3(3) . .
S4 O10 Pr2 146.5(2) . 3_655
S5 O13 Pr1 147.1(3) . .
C94 N1 C95 116.8(5) . .
C94 N1 Pr1 122.5(4) . .
C95 N1 Pr1 120.7(3) . .
C85 N2 C96 118.4(5) . .
C85 N2 Pr1 121.5(4) . .
C96 N2 Pr1 120.1(3) . .
C97 N3 C108 118.1(5) . .
C97 N3 Pr2 120.0(4) . .
C108 N3 Pr2 122.0(3) . .
C106 N4 C107 117.4(5) . .
C106 N4 Pr2 121.9(3) . .
C107 N4 Pr2 120.8(3) . .
C109 N5 C120 118.4(6) . .
C109 N5 Pr2 121.3(4) . .
C120 N5 Pr2 120.2(4) . .
C118 N6 C119 117.6(6) . .
C118 N6 Pr2 122.7(5) . .
C119 N6 Pr2 119.6(4) . .
C2 C1 C6 121.4(5) . .
C2 C1 S1 118.4(4) . .
C6 C1 S1 120.3(4) . .
C1 C2 C3 120.4(6) . .
C4 C3 C2 118.5(6) . .
C5 C4 C3 121.2(6) . .
C4 C5 C6 121.8(6) . .
C5 C6 C1 116.7(5) . .
C5 C6 C7 121.0(5) . .
C1 C6 C7 122.3(5) . .
C8 C7 C6 128.9(6) . .
C7 C8 C9 126.3(6) . .
C12 C9 C10 116.6(6) . .
C12 C9 C8 123.1(5) . .
C10 C9 C8 120.2(5) . .
C11 C10 C9 121.0(6) . .
C14 C11 C10 121.8(5) . .
C13 C12 C9 122.5(6) . .
C12 C13 C14 120.4(6) . .
C11 C14 C13 117.6(6) . .
C11 C14 C15 121.9(5) . .
C13 C14 C15 120.5(5) . .
C16 C15 C18 116.7(5) . .
C16 C15 C14 122.0(6) . .
C18 C15 C14 121.2(5) . .
C17 C16 C15 121.8(6) . .
C16 C17 C20 121.8(6) . .
C19 C18 C15 122.1(5) . .
C18 C19 C20 120.7(6) . .
C17 C20 C19 116.9(6) . .
C17 C20 C21 121.9(5) . .
C19 C20 C21 121.2(6) . .
C22 C21 C20 126.3(5) . .
C21 C22 C23 125.7(5) . .
C24 C23 C28 117.1(5) . .
C24 C23 C22 120.2(6) . .
C28 C23 C22 122.6(5) . .
C25 C24 C23 121.0(7) . .
C26 C25 C24 120.8(6) . .
C25 C26 C27 119.5(7) . .
C28 C27 C26 120.7(7) . .
C27 C28 C23 120.9(5) . .
C27 C28 S2 117.5(5) . .
C23 C28 S2 121.6(4) . .
C30 C29 C34 121.0(6) . .
C30 C29 S3 117.3(5) . .
C34 C29 S3 121.6(5) . .
C29 C30 C31 120.6(7) . .
C32 C31 C30 119.1(7) . .
C31 C32 C33 120.4(7) . .
C32 C33 C34 122.3(7) . .
C33 C34 C29 116.4(6) . .
C33 C34 C35 120.6(6) . .
C29 C34 C35 123.0(6) . .
C36 C35 C34 126.7(6) . .
C35 C36 C37 127.8(6) . .
C40 C37 C38 116.4(6) . .
C40 C37 C36 123.6(6) . .
C38 C37 C36 119.9(6) . .
C39 C38 C37 122.0(6) . .
C38 C39 C42 122.1(6) . .
C41 C40 C37 121.3(6) . .
C40 C41 C42 122.5(6) . .
C41 C42 C39 115.7(6) . .
C41 C42 C43 123.7(6) . .
C39 C42 C43 120.5(6) . .
C46 C43 C44 116.7(7) . .
C46 C43 C42 121.7(6) . .
C44 C43 C42 121.6(6) . .
C45 C44 C43 121.5(7) . .
C44 C45 C48 121.5(7) . .
C43 C46 C47 122.2(7) . .
C48 C47 C46 121.5(7) . .
C47 C48 C45 116.6(7) . .
C47 C48 C49 124.0(7) . .
C45 C48 C49 119.3(7) . .
C50 C49 C48 126.7(7) . .
C49 C50 C51 126.4(7) . .
C56 C51 C52 116.9(6) . .
C56 C51 C50 121.7(6) . .
C52 C51 C50 121.4(7) . .
C53 C52 C51 120.7(8) . .
C52 C53 C54 121.5(8) . .
C53 C54 C55 118.6(7) . .
C54 C55 C56 120.4(8) . .
C55 C56 C51 121.8(6) . .
C55 C56 S4 116.8(6) . .
C51 C56 S4 121.3(5) . .
C58 C57 C62 121.0(5) . .
C58 C57 S5 118.7(4) . .
C62 C57 S5 120.4(4) . .
C59 C58 C57 120.0(6) . .
C58 C59 C60 120.4(6) . .
C59 C60 C61 120.5(6) . .
C60 C61 C62 121.1(6) . .
C61 C62 C57 117.1(5) . .
C61 C62 C63 120.4(5) . .
C57 C62 C63 122.5(5) . .
C64 C63 C62 124.5(6) . .
C63 C64 C65 126.3(5) . .
C66 C65 C68 116.9(5) . .
C66 C65 C64 123.4(5) . .
C68 C65 C64 119.6(5) . .
C65 C66 C67 122.0(5) . .
C66 C67 C70 120.4(5) . .
C69 C68 C65 122.1(5) . .
C68 C69 C70 121.2(5) . .
C69 C70 C67 117.2(5) . .
C69 C70 C71 121.7(5) . .
C67 C70 C71 121.1(5) . .
C72 C71 C74 116.3(5) . .
C72 C71 C70 122.6(5) . .
C74 C71 C70 121.1(5) . .
C73 C72 C71 122.6(5) . .
C72 C73 C76 120.6(6) . .
C75 C74 C71 121.7(5) . .
C74 C75 C76 121.8(5) . .
C75 C76 C73 117.0(5) . .
C75 C76 C77 120.9(5) . .
C73 C76 C77 122.0(6) . .
C78 C77 C76 126.2(6) . .
C77 C78 C79 129.2(6) . .
C84 C79 C80 116.9(6) . .
C84 C79 C78 122.2(6) . .
C80 C79 C78 120.8(7) . .
C81 C80 C79 122.2(8) . .
C82 C81 C80 119.6(7) . .
C81 C82 C83 120.2(7) . .
C82 C83 C84 120.2(8) . .
C79 C84 C83 120.8(7) . .
C79 C84 S6 120.7(5) . .
C83 C84 S6 118.5(6) . .
N2 C85 C86 123.0(6) . .
C87 C86 C85 119.0(6) . .
C86 C87 C88 120.5(6) . .
C87 C88 C96 117.2(6) . .
C87 C88 C89 123.4(6) . .
C96 C88 C89 119.4(6) . .
C90 C89 C88 121.2(6) . .
C89 C90 C91 121.3(6) . .
C95 C91 C92 117.8(6) . .
C95 C91 C90 119.3(6) . .
C92 C91 C90 122.9(6) . .
C93 C92 C91 119.3(6) . .
C92 C93 C94 119.3(6) . .
N1 C94 C93 124.3(6) . .
N1 C95 C91 122.4(5) . .
N1 C95 C96 118.0(5) . .
C91 C95 C96 119.6(5) . .
N2 C96 C88 121.9(5) . .
N2 C96 C95 119.0(5) . .
C88 C96 C95 119.1(5) . .
N3 C97 C98 122.6(6) . .
C99 C98 C97 120.4(6) . .
C98 C99 C100 118.7(6) . .
C108 C100 C99 118.4(6) . .
C108 C100 C101 119.1(6) . .
C99 C100 C101 122.5(6) . .
C102 C101 C100 120.9(6) . .
C101 C102 C103 121.5(6) . .
C104 C103 C107 118.1(5) . .
C104 C103 C102 123.0(6) . .
C107 C103 C102 118.9(6) . .
C105 C104 C103 119.6(6) . .
C104 C105 C106 119.1(6) . .
N4 C106 C105 123.5(6) . .
N4 C107 C103 122.2(5) . .
N4 C107 C108 118.2(5) . .
C103 C107 C108 119.5(5) . .
N3 C108 C100 121.7(5) . .
N3 C108 C107 118.2(4) . .
C100 C108 C107 120.1(5) . .
N5 C109 C110 121.9(8) . .
C111 C110 C109 118.3(10) . .
C110 C111 C112 121.3(8) . .
C111 C112 C120 118.4(9) . .
C111 C112 C113 123.0(10) . .
C120 C112 C113 118.4(12) . .
C114 C113 C112 121.2(14) . .
C113 C114 C115 123.8(14) . .
C116 C115 C119 117.0(9) . .
C116 C115 C114 125.2(10) . .
C119 C115 C114 117.7(12) . .
C117 C116 C115 121.0(8) . .
C116 C117 C118 119.1(10) . .
N6 C118 C117 122.9(9) . .
N6 C119 C115 122.3(9) . .
N6 C119 C120 117.9(5) . .
C115 C119 C120 119.8(8) . .
N5 C120 C112 121.6(8) . .
N5 C120 C119 119.5(5) . .
C112 C120 C119 118.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O7 2.372(4) .
Pr1 O1 2.400(4) 3_655
Pr1 O13 2.421(4) .
Pr1 O20 2.481(4) .
Pr1 O2 2.495(4) .
Pr1 O19 2.530(4) .
Pr1 N1 2.634(4) .
Pr1 N2 2.656(4) .
Pr2 O10 2.449(4) 3_655
Pr2 O4 2.502(3) .
Pr2 O21 2.508(4) .
Pr2 O23 2.543(4) .
Pr2 O22 2.565(4) .
Pr2 N5 2.625(4) .
Pr2 N6 2.661(4) .
Pr2 N3 2.673(4) .
Pr2 N4 2.699(4) .
S1 O3 1.424(4) .
S1 O2 1.461(4) .
S1 O1 1.476(4) .
S1 C1 1.781(5) .
S2 O5 1.438(4) .
S2 O6 1.441(4) .
S2 O4 1.473(4) .
S2 C28 1.779(5) .
S3 O9 1.428(5) .
S3 O8 1.439(5) .
S3 O7 1.476(4) .
S3 C29 1.772(6) .
S4 O12 1.441(5) .
S4 O11 1.449(5) .
S4 O10 1.479(4) .
S4 C56 1.782(6) .
S5 O14 1.425(5) .
S5 O15 1.439(5) .
S5 O13 1.482(4) .
S5 C57 1.774(6) .
S6 O17 1.389(7) .
S6 O18 1.434(7) .
S6 O16 1.473(6) .
S6 C84 1.770(7) .
O1 Pr1 2.400(4) 3_655
O10 Pr2 2.449(4) 3_655
N1 C94 1.327(7) .
N1 C95 1.370(7) .
N2 C85 1.330(7) .
N2 C96 1.351(7) .
N3 C97 1.327(7) .
N3 C108 1.358(7) .
N4 C106 1.332(7) .
N4 C107 1.364(6) .
N5 C109 1.331(8) .
N5 C120 1.354(8) .
N6 C118 1.330(8) .
N6 C119 1.360(8) .
C1 C2 1.378(7) .
C1 C6 1.403(7) .
C2 C3 1.390(9) .
C3 C4 1.380(10) .
C4 C5 1.362(9) .
C5 C6 1.395(8) .
C6 C7 1.462(8) .
C7 C8 1.305(8) .
C8 C9 1.463(8) .
C9 C12 1.383(8) .
C9 C10 1.396(8) .
C10 C11 1.379(8) .
C11 C14 1.378(8) .
C12 C13 1.376(9) .
C13 C14 1.392(8) .
C14 C15 1.480(8) .
C15 C16 1.384(8) .
C15 C18 1.387(8) .
C16 C17 1.371(8) .
C17 C20 1.379(8) .
C18 C19 1.371(8) .
C19 C20 1.405(8) .
C20 C21 1.463(8) .
C21 C22 1.320(8) .
C22 C23 1.474(8) .
C23 C24 1.390(8) .
C23 C28 1.405(8) .
C24 C25 1.383(10) .
C25 C26 1.357(11) .
C26 C27 1.375(9) .
C27 C28 1.373(8) .
C29 C30 1.381(9) .
C29 C34 1.402(9) .
C30 C31 1.383(10) .
C31 C32 1.365(11) .
C32 C33 1.374(10) .
C33 C34 1.391(9) .
C34 C35 1.475(9) .
C35 C36 1.317(9) .
C36 C37 1.435(8) .
C37 C40 1.403(8) .
C37 C38 1.404(9) .
C38 C39 1.375(8) .
C39 C42 1.413(9) .
C40 C41 1.390(9) .
C41 C42 1.397(9) .
C42 C43 1.460(9) .
C43 C46 1.366(9) .
C43 C44 1.396(9) .
C44 C45 1.366(10) .
C45 C48 1.405(10) .
C46 C47 1.386(10) .
C47 C48 1.371(10) .
C48 C49 1.482(10) .
C49 C50 1.288(9) .
C50 C51 1.471(9) .
C51 C56 1.387(9) .
C51 C52 1.401(9) .
C52 C53 1.370(10) .
C53 C54 1.373(11) .
C54 C55 1.374(11) .
C55 C56 1.377(9) .
C57 C58 1.396(7) .
C57 C62 1.403(7) .
C58 C59 1.360(9) .
C59 C60 1.368(9) .
C60 C61 1.384(9) .
C61 C62 1.396(8) .
C62 C63 1.477(8) .
C63 C64 1.321(7) .
C64 C65 1.473(8) .
C65 C66 1.375(8) .
C65 C68 1.386(7) .
C66 C67 1.379(8) .
C67 C70 1.407(7) .
C68 C69 1.369(8) .
C69 C70 1.379(8) .
C70 C71 1.476(7) .
C71 C72 1.389(7) .
C71 C74 1.406(7) .
C72 C73 1.366(8) .
C73 C76 1.410(8) .
C74 C75 1.362(8) .
C75 C76 1.392(8) .
C76 C77 1.454(8) .
C77 C78 1.294(9) .
C78 C79 1.479(8) .
C79 C84 1.377(9) .
C79 C80 1.390(9) .
C80 C81 1.368(10) .
C81 C82 1.358(11) .
C82 C83 1.364(10) .
C83 C84 1.389(8) .
C85 C86 1.401(8) .
C86 C87 1.334(10) .
C87 C88 1.409(9) .
C88 C96 1.413(7) .
C88 C89 1.421(9) .
C89 C90 1.342(10) .
C90 C91 1.421(9) .
C91 C95 1.406(8) .
C91 C92 1.408(9) .
C92 C93 1.351(9) .
C93 C94 1.387(8) .
C95 C96 1.435(7) .
C97 C98 1.385(8) .
C98 C99 1.338(10) .
C99 C100 1.408(10) .
C100 C108 1.393(7) .
C100 C101 1.439(10) .
C101 C102 1.337(10) .
C102 C103 1.432(9) .
C103 C104 1.384(9) .
C103 C107 1.407(8) .
C104 C105 1.371(9) .
C105 C106 1.381(8) .
C107 C108 1.432(8) .
C109 C110 1.415(10) .
C110 C111 1.346(16) .
C111 C112 1.355(15) .
C112 C120 1.401(9) .
C112 C113 1.455(17) .
C113 C114 1.26(2) .
C114 C115 1.428(17) .
C115 C116 1.396(16) .
C115 C119 1.401(9) .
C116 C117 1.327(16) .
C117 C118 1.396(10) .
C119 C120 1.442(10) .
