#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/98/7019801.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_7019801
loop_
_publ_author_name
'Hu, Bing'
'Zou, Guo-Dong'
'Feng, Mei-Ling'
'Huang, Xiao-Ying'
_publ_section_title
;
 Inorganic-organic hybrid compounds based on novel lanthanide-antimony
 oxohalide nanoclusters.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9879
_journal_page_last               9881
_journal_paper_doi               10.1039/c2dt30563a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'5(C6 H8 N), 10(C36 H24 Fe N6), C72 H24 Cl61 O138 Pr20 S12 Sb60, 80(H2 O)'
_chemical_formula_sum            'C462 H464 Cl61 Fe10 N65 O218 Pr20 S12 Sb60'
_chemical_formula_weight         23643.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   43.6051(6)
_cell_length_b                   43.6051(6)
_cell_length_c                   19.3474(5)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.1542
_cell_measurement_theta_min      2.2986
_cell_volume                     36787.2(12)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0932
_diffrn_reflns_av_sigmaI/netI    0.1653
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            86949
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    3.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis CCD; Oxford, 2006'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             22328
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.233
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1897
_refine_ls_number_reflns         36081
_refine_ls_number_restraints     667
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+190.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1973
_reflns_number_gt                18455
_reflns_number_total             36081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30563a.txt
_cod_data_source_block           compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 4bc '
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7019801
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -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 0.52697(2) 0.12422(2) 0.21303(5) 0.0420(3) Uani 1 1 d .
Pr2 Pr 0.54545(2) 0.23385(2) 0.22163(4) 0.0353(2) Uani 1 1 d .
Pr3 Pr 0.60463(2) 0.16364(2) 0.36442(4) 0.0350(2) Uani 1 1 d .
Pr4 Pr 0.49938(2) 0.18246(2) 0.41574(5) 0.0342(2) Uani 1 1 d .
Pr5 Pr 0.30311(2) 0.23740(2) 0.66054(5) 0.0374(2) Uani 1 1 d .
Sb1 Sb 0.57482(3) 0.08465(3) 0.34213(6) 0.0423(3) Uani 1 1 d .
Sb2 Sb 0.49445(3) 0.09804(3) 0.38296(6) 0.0383(3) Uani 1 1 d .
Sb3 Sb 0.45123(2) 0.15139(3) 0.27570(6) 0.0386(3) Uani 1 1 d .
Sb4 Sb 0.48688(3) 0.18869(3) 0.12909(5) 0.0398(3) Uani 1 1 d .
Sb5 Sb 0.56658(3) 0.17528(3) 0.08978(6) 0.0467(3) Uani 1 1 d .
Sb6 Sb 0.61153(3) 0.12326(3) 0.19612(6) 0.0435(3) Uani 1 1 d .
Sb7 Sb 0.55395(3) 0.12746(3) 0.49505(5) 0.0370(3) Uani 1 1 d .
Sb8 Sb 0.46580(2) 0.23307(3) 0.28221(5) 0.0352(3) Uani 1 1 d .
Sb9 Sb 0.62516(3) 0.20479(3) 0.20290(6) 0.0411(3) Uani 1 1 d .
Sb10 Sb 0.52603(3) 0.26213(2) 0.39429(5) 0.0358(3) Uani 1 1 d .
Sb11 Sb 0.60610(3) 0.24832(3) 0.35748(5) 0.0365(3) Uani 1 1 d .
Sb12 Sb 0.56884(2) 0.20941(3) 0.50331(5) 0.0338(3) Uani 1 1 d .
Sb13 Sb 0.27006(3) 0.15802(2) 0.68496(5) 0.0344(3) Uani 1 1 d .
Sb14 Sb 0.18961(3) 0.17940(3) 0.68323(5) 0.0355(3) Uani 1 1 d .
Sb15 Sb 0.24148(3) 0.20949(3) 0.55117(5) 0.0360(3) Uani 1 1 d .
Fe1 Fe 0.53845(6) 0.09558(6) 0.78558(11) 0.0404(6) Uani 1 1 d .
Fe2 Fe 0.40259(6) 0.34361(5) 0.24098(12) 0.0375(6) Uani 1 1 d .
Fe3 Fe 0.7500 0.2500 0.69333(15) 0.0375(8) Uani 1 2 d S
Cl1 Cl 0.54430(9) 0.17510(10) 0.3041(2) 0.0397(10) Uani 1 1 d .
Cl2 Cl 0.51090(12) 0.12267(14) 0.0680(2) 0.0710(16) Uani 1 1 d .
Cl3 Cl 0.55825(16) 0.06792(15) 0.1794(3) 0.094(2) Uani 1 1 d .
Cl4 Cl 0.47202(11) 0.08485(11) 0.2282(3) 0.0580(13) Uani 1 1 d .
Cl5 Cl 0.52985(12) 0.23783(13) 0.0692(2) 0.0694(16) Uani 1 1 d .
Cl6 Cl 0.51233(12) 0.29128(11) 0.2387(3) 0.0625(14) Uani 1 1 d .
Cl7 Cl 0.66070(10) 0.19996(12) 0.3510(2) 0.0567(13) Uani 1 1 d .
Cl8 Cl 0.64554(12) 0.10987(13) 0.3363(3) 0.0719(16) Uani 1 1 d .
Cl9 Cl 0.51087(12) 0.17907(12) 0.5695(2) 0.0590(13) Uani 1 1 d .
Cl10 Cl 0.30314(12) 0.23514(11) 0.5030(2) 0.0604(14) Uani 1 1 d .
Cl11 Cl 0.2500 0.2500 0.7500 0.046(2) Uani 1 4 d S
Cl12 Cl 0.63628(12) 0.16481(15) 0.0818(2) 0.0772(18) Uani 1 1 d .
Cl13 Cl 0.41964(11) 0.19962(13) 0.1864(3) 0.0664(15) Uani 1 1 d .
Cl14 Cl 0.57662(12) 0.28144(11) 0.4898(2) 0.0627(14) Uani 1 1 d .
Cl15 Cl 0.54153(13) 0.05956(12) 0.4712(3) 0.0746(16) Uani 1 1 d .
Cl16 Cl 0.22231(12) 0.14061(11) 0.5705(2) 0.0578(13) Uani 1 1 d .
S1 S 0.66485(11) 0.14044(11) 0.6511(2) 0.0458(12) Uani 1 1 d .
S2 S 0.39918(11) 0.17418(11) 0.5585(2) 0.0487(12) Uani 1 1 d .
S3 S 0.39423(13) 0.25530(14) 0.5249(3) 0.0709(16) Uani 1 1 d .
O1 O 0.4866(2) 0.1370(2) 0.3313(5) 0.039(3) Uani 1 1 d .
O2 O 0.4797(2) 0.1556(2) 0.1981(5) 0.036(3) Uani 1 1 d .
O3 O 0.5303(2) 0.1792(2) 0.1519(5) 0.037(3) Uani 1 1 d .
O4 O 0.5739(2) 0.1381(3) 0.1483(5) 0.039(3) Uani 1 1 d .
O5 O 0.5822(2) 0.1185(3) 0.2746(5) 0.047(3) Uani 1 1 d .
O6 O 0.5316(2) 0.0949(2) 0.3212(5) 0.042(3) Uani 1 1 d .
O7 O 0.5144(2) 0.1282(2) 0.4474(5) 0.036(3) Uani 1 1 d .
O8 O 0.4631(2) 0.1907(2) 0.3178(5) 0.037(3) Uani 1 1 d .
O9 O 0.4909(2) 0.2206(2) 0.1995(5) 0.037(3) Uani 1 1 d .
O10 O 0.5850(2) 0.2047(3) 0.1549(5) 0.038(3) Uani 1 1 d .
O11 O 0.6208(3) 0.1630(2) 0.2416(5) 0.042(3) Uani 1 1 d .
O12 O 0.5788(2) 0.1170(2) 0.4126(5) 0.038(3) Uani 1 1 d .
O13 O 0.5592(2) 0.1699(2) 0.4569(4) 0.031(3) Uani 1 1 d .
O14 O 0.5071(2) 0.2322(2) 0.3273(5) 0.034(3) Uani 1 1 d .
O15 O 0.5998(2) 0.2176(2) 0.2836(5) 0.039(3) Uani 1 1 d .
O16 O 0.5965(2) 0.2139(2) 0.4217(5) 0.033(3) Uani 1 1 d .
O17 O 0.5330(2) 0.2247(2) 0.4496(5) 0.029(2) Uani 1 1 d .
O18 O 0.5629(2) 0.2580(2) 0.3356(5) 0.034(3) Uani 1 1 d .
O19 O 0.2859(2) 0.1890(2) 0.7503(5) 0.044(3) Uani 1 1 d .
O20 O 0.2716(2) 0.1940(2) 0.6187(5) 0.035(3) Uani 1 1 d .
O21 O 0.2500 0.2500 0.5965(7) 0.036(4) Uani 1 2 d S
O22 O 0.2068(2) 0.2101(2) 0.6183(5) 0.036(3) Uani 1 1 d .
O23 O 0.2292(2) 0.1695(2) 0.7267(5) 0.036(3) Uani 1 1 d .
O24 O 0.4697(3) 0.2318(3) 0.4395(9) 0.092(5) Uani 1 1 d D
O25 O 0.4256(5) 0.2432(4) 0.3922(8) 0.139(9) Uani 1 1 d D
O26 O 0.3810(4) 0.2733(4) 0.7185(7) 0.123(7) Uani 1 1 d D
O27 O 0.3495(3) 0.2668(3) 0.6367(7) 0.074(4) Uani 1 1 d D
O28 O 0.4442(3) 0.1158(3) 0.4457(6) 0.066(4) Uani 1 1 d D
O29 O 0.4513(3) 0.1654(3) 0.4607(6) 0.061(4) Uani 1 1 d D
O30 O 0.3371(5) 0.1583(4) 0.6956(9) 0.142(9) Uani 1 1 d D
O31 O 0.3431(3) 0.1989(3) 0.6354(6) 0.068(4) Uani 1 1 d D
O32 O 0.6258(3) 0.1554(3) 0.4744(6) 0.050(3) Uani 1 1 d .
O33 O 0.6076(3) 0.1653(3) 0.5783(6) 0.073(4) Uani 1 1 d .
O34 O 0.7306(3) 0.0822(3) 0.6839(6) 0.070(4) Uani 1 1 d D
O35 O 0.7168(3) 0.1219(3) 0.7474(6) 0.079(5) Uani 1 1 d D
N1 N 0.5680(3) 0.0975(3) 0.8628(7) 0.040(3) Uani 1 1 d .
N2 N 0.5753(4) 0.0814(3) 0.7348(7) 0.046(4) Uani 1 1 d .
N3 N 0.5053(3) 0.1139(3) 0.8414(6) 0.042(3) Uani 1 1 d U
N4 N 0.5473(3) 0.1384(3) 0.7651(7) 0.048(4) Uani 1 1 d .
N5 N 0.5269(3) 0.0537(3) 0.8065(7) 0.047(4) Uani 1 1 d .
N6 N 0.5115(3) 0.0887(4) 0.7056(7) 0.050(4) Uani 1 1 d .
N7 N 0.3675(3) 0.3509(3) 0.1803(6) 0.038(3) Uani 1 1 d .
N8 N 0.4161(3) 0.3163(3) 0.1658(6) 0.038(3) Uani 1 1 d .
N9 N 0.4281(3) 0.3767(3) 0.2046(6) 0.036(3) Uani 1 1 d .
N10 N 0.4383(3) 0.3380(3) 0.3020(7) 0.043(4) Uani 1 1 d .
N11 N 0.3862(3) 0.3679(3) 0.3168(7) 0.042(4) Uani 1 1 d .
N12 N 0.3794(3) 0.3114(3) 0.2876(7) 0.040(3) Uani 1 1 d .
N13 N 0.7924(3) 0.2335(3) 0.6874(7) 0.042(4) Uani 1 1 d .
N14 N 0.7647(3) 0.2796(3) 0.6223(6) 0.041(4) Uani 1 1 d .
N15 N 0.7376(4) 0.2228(3) 0.7686(6) 0.051(4) Uani 1 1 d .
C1 C 0.4434(4) 0.2401(5) 0.4434(10) 0.071(5) Uani 1 1 d DU
C2 C 0.4316(5) 0.2467(5) 0.5099(11) 0.070(5) Uani 1 1 d U
C3 C 0.4488(6) 0.2478(5) 0.5685(11) 0.083(5) Uani 1 1 d U
H3A H 0.4697 0.2438 0.5715 0.099 Uiso 1 1 calc R
C4 C 0.4305(6) 0.2554(5) 0.6203(12) 0.086(5) Uani 1 1 d U
H4A H 0.4387 0.2577 0.6643 0.104 Uiso 1 1 calc R
C5 C 0.3994(5) 0.2601(5) 0.6106(10) 0.071(5) Uani 1 1 d U
C6 C 0.3755(4) 0.2675(5) 0.6565(8) 0.068(5) Uani 1 1 d DU
C7 C 0.4383(4) 0.1403(3) 0.4709(10) 0.051(4) Uani 1 1 d DU
C8 C 0.4127(4) 0.1408(4) 0.5235(9) 0.053(4) Uani 1 1 d U
C9 C 0.3960(4) 0.1156(5) 0.5496(10) 0.062(4) Uani 1 1 d U
H9A H 0.3993 0.0953 0.5367 0.074 Uiso 1 1 calc R
C10 C 0.3739(5) 0.1252(5) 0.5977(9) 0.063(4) Uani 1 1 d U
H10A H 0.3615 0.1115 0.6217 0.075 Uiso 1 1 calc R
C11 C 0.3721(4) 0.1557(5) 0.6065(10) 0.060(4) Uani 1 1 d U
C12 C 0.3498(5) 0.1718(4) 0.6493(10) 0.062(4) Uani 1 1 d DU
C13 C 0.6262(4) 0.1527(4) 0.5385(9) 0.046(4) Uani 1 1 d U
C14 C 0.6518(4) 0.1356(4) 0.5671(8) 0.043(4) Uani 1 1 d U
C15 C 0.6688(4) 0.1143(4) 0.5343(8) 0.047(4) Uani 1 1 d U
H15A H 0.6654 0.1086 0.4886 0.056 Uiso 1 1 calc R
C16 C 0.6921(4) 0.1013(4) 0.5753(9) 0.052(4) Uani 1 1 d U
H16A H 0.7053 0.0860 0.5600 0.062 Uiso 1 1 calc R
C17 C 0.6933(4) 0.1136(4) 0.6395(8) 0.043(4) Uani 1 1 d U
C18 C 0.7156(4) 0.1063(3) 0.6954(7) 0.047(4) Uani 1 1 d DU
C19 C 0.5642(5) 0.1042(4) 0.9307(9) 0.054(5) Uani 1 1 d .
H19A H 0.5447 0.1091 0.9466 0.065 Uiso 1 1 calc R
C20 C 0.5891(6) 0.1040(5) 0.9785(10) 0.070(7) Uani 1 1 d .
H20A H 0.5858 0.1092 1.0245 0.084 Uiso 1 1 calc R
C21 C 0.6172(5) 0.0962(5) 0.9573(11) 0.076(7) Uani 1 1 d U
H21A H 0.6331 0.0956 0.9892 0.092 Uiso 1 1 calc R
C22 C 0.6231(5) 0.0890(4) 0.8890(11) 0.057(5) Uani 1 1 d U
C23 C 0.6516(5) 0.0819(5) 0.8618(13) 0.079(7) Uani 1 1 d .
H23A H 0.6685 0.0832 0.8908 0.095 Uiso 1 1 calc R
C24 C 0.6561(5) 0.0733(5) 0.7975(14) 0.074(7) Uani 1 1 d .
H24A H 0.6756 0.0680 0.7819 0.088 Uiso 1 1 calc R
C25 C 0.6295(5) 0.0721(4) 0.7510(11) 0.062(6) Uani 1 1 d .
C26 C 0.6315(5) 0.0634(5) 0.6778(13) 0.084(8) Uani 1 1 d .
H26A H 0.6499 0.0573 0.6581 0.101 Uiso 1 1 calc R
C27 C 0.6044(6) 0.0647(4) 0.6390(11) 0.068(6) Uani 1 1 d .
H27A H 0.6051 0.0599 0.5921 0.081 Uiso 1 1 calc R
C28 C 0.5774(5) 0.0727(4) 0.6679(9) 0.061(6) Uani 1 1 d .
H28A H 0.5597 0.0721 0.6411 0.074 Uiso 1 1 calc R
C29 C 0.6013(4) 0.0809(4) 0.7747(9) 0.042(4) Uani 1 1 d .
C30 C 0.5981(5) 0.0901(4) 0.8431(9) 0.050(5) Uani 1 1 d .
C31 C 0.5342(4) 0.0356(4) 0.8600(9) 0.055(5) Uani 1 1 d .
H31A H 0.5465 0.0437 0.8948 0.066 Uiso 1 1 calc R
C32 C 0.5245(6) 0.0054(5) 0.8662(13) 0.089(8) Uani 1 1 d .
H32A H 0.5289 -0.0052 0.9068 0.107 Uiso 1 1 calc R
C33 C 0.5086(7) -0.0095(6) 0.8154(14) 0.098(9) Uani 1 1 d .
H33A H 0.5038 -0.0303 0.8175 0.118 Uiso 1 1 calc R
C34 C 0.5000(5) 0.0095(6) 0.7591(12) 0.073(7) Uani 1 1 d .
C35 C 0.4835(7) -0.0027(6) 0.7043(14) 0.099(9) Uani 1 1 d .
H35A H 0.4772 -0.0230 0.7056 0.118 Uiso 1 1 calc R
C36 C 0.4769(6) 0.0139(7) 0.6518(12) 0.098(9) Uani 1 1 d .
H36A H 0.4669 0.0047 0.6147 0.117 Uiso 1 1 calc R
C37 C 0.4842(5) 0.0474(6) 0.6471(11) 0.077(7) Uani 1 1 d U
C38 C 0.4771(6) 0.0691(6) 0.5975(12) 0.097(9) Uani 1 1 d U
H38A H 0.4661 0.0626 0.5591 0.116 Uiso 1 1 calc R
C39 C 0.4850(5) 0.0989(5) 0.6009(9) 0.069(6) Uani 1 1 d U
H39A H 0.4783 0.1129 0.5679 0.083 Uiso 1 1 calc R
C40 C 0.5038(5) 0.1082(5) 0.6556(8) 0.063(6) Uani 1 1 d .
H40A H 0.5110 0.1283 0.6571 0.075 Uiso 1 1 calc R
C41 C 0.5008(4) 0.0592(5) 0.7009(9) 0.052(5) Uani 1 1 d .
C42 C 0.5098(4) 0.0401(4) 0.7564(10) 0.052(5) Uani 1 1 d .
C43 C 0.4842(4) 0.0998(5) 0.8753(9) 0.055(5) Uani 1 1 d U
H43A H 0.4825 0.0786 0.8730 0.066 Uiso 1 1 calc R
C44 C 0.4631(5) 0.1175(5) 0.9169(10) 0.069(6) Uani 1 1 d U
H44A H 0.4466 0.1078 0.9383 0.083 Uiso 1 1 calc R
C45 C 0.4673(5) 0.1485(5) 0.9252(11) 0.072(6) Uani 1 1 d U
H45A H 0.4546 0.1600 0.9539 0.087 Uiso 1 1 calc R
C46 C 0.4914(6) 0.1620(5) 0.8887(11) 0.073(7) Uani 1 1 d .
C47 C 0.4966(6) 0.1945(6) 0.8941(12) 0.091(8) Uani 1 1 d .
H47A H 0.4843 0.2066 0.9226 0.109 Uiso 1 1 calc R
C48 C 0.5177(7) 0.2062(6) 0.8602(12) 0.104(10) Uani 1 1 d .
H48A H 0.5222 0.2269 0.8657 0.125 Uiso 1 1 calc R
C49 C 0.5348(6) 0.1886(6) 0.8137(11) 0.085(8) Uani 1 1 d .
C50 C 0.5573(6) 0.1999(5) 0.7661(13) 0.093(8) Uani 1 1 d U
H50A H 0.5620 0.2207 0.7677 0.111 Uiso 1 1 calc R
C51 C 0.5723(6) 0.1824(5) 0.7186(12) 0.083(7) Uani 1 1 d U
H51A H 0.5851 0.1909 0.6852 0.100 Uiso 1 1 calc R
C52 C 0.5676(5) 0.1520(4) 0.7227(10) 0.057(5) Uani 1 1 d .
H52A H 0.5793 0.1395 0.6942 0.069 Uiso 1 1 calc R
C53 C 0.5309(4) 0.1578(4) 0.8065(10) 0.052(5) Uani 1 1 d .
C54 C 0.5087(4) 0.1441(4) 0.8482(9) 0.046(5) Uani 1 1 d .
C55 C 0.3764(5) 0.2818(5) 0.2696(10) 0.059(6) Uani 1 1 d .
H55A H 0.3851 0.2752 0.2284 0.071 Uiso 1 1 calc R
C56 C 0.3609(5) 0.2608(5) 0.3102(12) 0.069(6) Uani 1 1 d .
H56A H 0.3583 0.2408 0.2947 0.083 Uiso 1 1 calc R
C57 C 0.3493(6) 0.2692(6) 0.3724(12) 0.091(8) Uani 1 1 d .
H57A H 0.3396 0.2552 0.4013 0.109 Uiso 1 1 calc R
C58 C 0.3529(5) 0.3008(5) 0.3915(11) 0.066(6) Uani 1 1 d .
C59 C 0.3415(6) 0.3128(6) 0.4576(12) 0.091(6) Uani 1 1 d U
H59A H 0.3324 0.2997 0.4894 0.110 Uiso 1 1 calc R
C60 C 0.3444(6) 0.3431(6) 0.4722(12) 0.093(6) Uani 1 1 d U
H60A H 0.3361 0.3508 0.5131 0.112 Uiso 1 1 calc R
C61 C 0.3599(6) 0.3636(6) 0.4257(12) 0.084(6) Uani 1 1 d U
C62 C 0.3637(5) 0.3934(5) 0.4404(11) 0.076(7) Uani 1 1 d .
H62A H 0.3558 0.4021 0.4804 0.091 Uiso 1 1 calc R
C63 C 0.3797(5) 0.4102(5) 0.3939(10) 0.062(6) Uani 1 1 d .
H63A H 0.3839 0.4307 0.4029 0.075 Uiso 1 1 calc R
C64 C 0.3899(4) 0.3972(4) 0.3332(9) 0.050(5) Uani 1 1 d .
H64A H 0.4000 0.4098 0.3018 0.060 Uiso 1 1 calc R
C65 C 0.3713(4) 0.3525(4) 0.3648(9) 0.047(5) Uani 1 1 d .
C66 C 0.3672(4) 0.3202(5) 0.3490(9) 0.049(5) Uani 1 1 d .
C67 C 0.4417(4) 0.3009(5) 0.1618(10) 0.062(6) Uani 1 1 d .
H67A H 0.4566 0.3031 0.1959 0.074 Uiso 1 1 calc R
C68 C 0.4468(5) 0.2803(4) 0.1040(11) 0.059(6) Uani 1 1 d .
H68A H 0.4645 0.2684 0.1026 0.071 Uiso 1 1 calc R
C69 C 0.4260(5) 0.2782(5) 0.0519(10) 0.067(6) Uani 1 1 d .
H69A H 0.4293 0.2652 0.0146 0.080 Uiso 1 1 calc R
C70 C 0.3994(5) 0.2962(5) 0.0560(9) 0.056(5) Uani 1 1 d .
C71 C 0.3733(6) 0.2962(5) 0.0055(10) 0.080(7) Uani 1 1 d U
H71A H 0.3743 0.2832 -0.0325 0.096 Uiso 1 1 calc R
C72 C 0.3496(5) 0.3133(5) 0.0127(11) 0.076(7) Uani 1 1 d U
H72A H 0.3346 0.3128 -0.0215 0.092 Uiso 1 1 calc R
C73 C 0.3450(4) 0.3331(5) 0.0703(10) 0.054(5) Uani 1 1 d U
C74 C 0.3207(5) 0.3522(5) 0.0802(12) 0.071(6) Uani 1 1 d U
H74A H 0.3047 0.3525 0.0483 0.085 Uiso 1 1 calc R
C75 C 0.3195(4) 0.3712(5) 0.1374(11) 0.063(6) Uani 1 1 d .
H75A H 0.3038 0.3855 0.1427 0.076 Uiso 1 1 calc R
C76 C 0.3428(4) 0.3685(4) 0.1875(9) 0.041(4) Uani 1 1 d .
H76A H 0.3408 0.3797 0.2282 0.049 Uiso 1 1 calc R
C77 C 0.3692(4) 0.3330(4) 0.1197(8) 0.038(4) Uani 1 1 d .
C78 C 0.3956(4) 0.3152(4) 0.1124(8) 0.044(5) Uani 1 1 d .
C79 C 0.4417(4) 0.3173(4) 0.3535(8) 0.048(5) Uani 1 1 d .
H79A H 0.4281 0.3011 0.3584 0.057 Uiso 1 1 calc R
C80 C 0.4663(5) 0.3211(5) 0.3995(10) 0.063(6) Uani 1 1 d .
H80A H 0.4683 0.3073 0.4359 0.075 Uiso 1 1 calc R
C81 C 0.4876(5) 0.3439(5) 0.3939(10) 0.067(6) Uani 1 1 d .
H81A H 0.5034 0.3461 0.4257 0.081 Uiso 1 1 calc R
C82 C 0.4842(4) 0.3640(5) 0.3373(10) 0.059(6) Uani 1 1 d .
C83 C 0.5048(5) 0.3903(6) 0.3218(12) 0.074(7) Uani 1 1 d .
H83A H 0.5206 0.3947 0.3524 0.089 Uiso 1 1 calc R
C84 C 0.5015(5) 0.4071(5) 0.2672(12) 0.068(6) Uani 1 1 d .
H84A H 0.5162 0.4216 0.2556 0.082 Uiso 1 1 calc R
C85 C 0.4753(4) 0.4032(5) 0.2257(9) 0.052(5) Uani 1 1 d .
C86 C 0.4697(5) 0.4230(4) 0.1692(10) 0.059(5) Uani 1 1 d .
H86A H 0.4828 0.4393 0.1599 0.070 Uiso 1 1 calc R
C87 C 0.4451(5) 0.4179(4) 0.1294(10) 0.060(6) Uani 1 1 d .
H87A H 0.4422 0.4289 0.0889 0.072 Uiso 1 1 calc R
C88 C 0.4234(4) 0.3953(4) 0.1496(9) 0.047(5) Uani 1 1 d .
H88A H 0.4054 0.3933 0.1243 0.056 Uiso 1 1 calc R
C89 C 0.4546(4) 0.3808(4) 0.2394(9) 0.048(5) Uani 1 1 d .
C90 C 0.4594(4) 0.3604(4) 0.2952(8) 0.038(4) Uani 1 1 d .
C91 C 0.8057(4) 0.2121(4) 0.7223(8) 0.043(4) Uani 1 1 d .
H91A H 0.7949 0.2032 0.7586 0.051 Uiso 1 1 calc R
C92 C 0.8352(5) 0.2015(4) 0.7087(9) 0.059(6) Uani 1 1 d .
H92A H 0.8437 0.1864 0.7365 0.070 Uiso 1 1 calc R
C93 C 0.8518(5) 0.2133(5) 0.6548(11) 0.072(6) Uani 1 1 d .
H93A H 0.8710 0.2057 0.6429 0.087 Uiso 1 1 calc R
C94 C 0.8382(6) 0.2373(6) 0.6188(11) 0.075(7) Uani 1 1 d .
C95 C 0.8521(5) 0.2538(5) 0.5611(11) 0.073(6) Uani 1 1 d .
H95A H 0.8713 0.2475 0.5458 0.087 Uiso 1 1 calc R
C96 C 0.8386(6) 0.2777(6) 0.5286(10) 0.077(7) Uani 1 1 d .
H96A H 0.8490 0.2873 0.4926 0.092 Uiso 1 1 calc R
C97 C 0.8094(5) 0.2886(4) 0.5472(9) 0.059(6) Uani 1 1 d .
C98 C 0.7935(5) 0.3133(5) 0.5202(10) 0.066(6) Uani 1 1 d U
H98A H 0.8027 0.3252 0.4861 0.079 Uiso 1 1 calc R
C99 C 0.7653(5) 0.3206(5) 0.5417(10) 0.064(6) Uani 1 1 d U
H99A H 0.7551 0.3372 0.5225 0.077 Uiso 1 1 calc R
C100 C 0.7514(5) 0.3035(4) 0.5920(9) 0.056(5) Uani 1 1 d U
H10B H 0.7317 0.3089 0.6057 0.067 Uiso 1 1 calc R
C101 C 0.7926(5) 0.2724(4) 0.6007(9) 0.056(5) Uani 1 1 d U
C102 C 0.8079(4) 0.2474(4) 0.6361(9) 0.049(4) Uani 1 1 d U
C103 C 0.7220(4) 0.1958(4) 0.7661(9) 0.058(4) Uani 1 1 d U
H10C H 0.7180 0.1870 0.7233 0.070 Uiso 1 1 calc R
C104 C 0.7118(5) 0.1806(5) 0.8264(10) 0.068(4) Uani 1 1 d U
H10E H 0.7010 0.1623 0.8239 0.081 Uiso 1 1 calc R
C105 C 0.7186(5) 0.1942(5) 0.8900(10) 0.069(4) Uani 1 1 d U
H10F H 0.7127 0.1842 0.9304 0.083 Uiso 1 1 calc R
C106 C 0.7341(5) 0.2222(5) 0.8948(9) 0.064(4) Uani 1 1 d U
C107 C 0.7423(4) 0.2357(4) 0.8304(8) 0.057(4) Uani 1 1 d U
C108 C 0.7425(5) 0.2370(4) 0.9586(9) 0.073(5) Uani 1 1 d U
H10D H 0.7372 0.2279 1.0004 0.088 Uiso 1 1 calc R
N16 N 0.4142(6) 0.1902(8) 0.8076(11) 0.155(8) Uani 0.75 1 d PGU
H16B H 0.4006 0.1927 0.8394 0.186 Uiso 0.75 1 calc PR
C109 C 0.4351(7) 0.2135(5) 0.7938(14) 0.153(8) Uani 0.75 1 d PGDU
C110 C 0.4571(6) 0.2095(6) 0.7426(16) 0.153(8) Uani 0.75 1 d PGU
H11A H 0.4711 0.2251 0.7333 0.183 Uiso 0.75 1 calc PR
C111 C 0.4582(6) 0.1823(8) 0.7051(12) 0.151(8) Uani 0.75 1 d PGU
H11B H 0.4729 0.1797 0.6708 0.182 Uiso 0.75 1 calc PR
C112 C 0.4372(7) 0.1591(6) 0.7189(14) 0.152(8) Uani 0.75 1 d PGU
H11C H 0.4379 0.1409 0.6938 0.182 Uiso 0.75 1 calc PR
C113 C 0.4152(6) 0.1630(6) 0.7702(15) 0.155(8) Uani 0.75 1 d PGU
H11D H 0.4012 0.1475 0.7794 0.186 Uiso 0.75 1 calc PR
C114 C 0.4377(9) 0.2433(7) 0.8375(18) 0.152(11) Uani 0.75 1 d PDU
H11E H 0.4210 0.2441 0.8700 0.228 Uiso 0.75 1 calc PR
H11F H 0.4367 0.2608 0.8074 0.228 Uiso 0.75 1 calc PR
H11G H 0.4568 0.2434 0.8619 0.228 Uiso 0.75 1 calc PR
N17 N 0.6387(6) 0.2278(7) 0.8490(13) 0.112(8) Uani 0.50 1 d PGDU
H17A H 0.6523 0.2200 0.8218 0.134 Uiso 0.50 1 calc PR
C115 C 0.6194(6) 0.2086(5) 0.8864(14) 0.103(8) Uani 0.50 1 d PGDU
C116 C 0.5974(6) 0.2211(7) 0.9302(14) 0.107(8) Uani 0.50 1 d PGDU
H11H H 0.5845 0.2083 0.9553 0.128 Uiso 0.50 1 calc PR
C117 C 0.5948(7) 0.2528(7) 0.9367(15) 0.110(8) Uani 0.50 1 d PGU
H11I H 0.5801 0.2612 0.9660 0.132 Uiso 0.50 1 calc PR
C118 C 0.6142(8) 0.2719(5) 0.8992(17) 0.110(8) Uani 0.50 1 d PGU
H11J H 0.6124 0.2931 0.9035 0.132 Uiso 0.50 1 calc PR
C119 C 0.6361(7) 0.2594(6) 0.8554(15) 0.110(8) Uani 0.50 1 d PGU
H11K H 0.6490 0.2722 0.8303 0.132 Uiso 0.50 1 calc PR
C120 C 0.6241(10) 0.1740(6) 0.884(2) 0.100(11) Uani 0.50 1 d PDU
H12A H 0.6389 0.1691 0.8491 0.150 Uiso 0.50 1 calc PR
H12B H 0.6050 0.1641 0.8734 0.150 Uiso 0.50 1 calc PR
H12C H 0.6313 0.1670 0.9282 0.150 Uiso 0.50 1 calc PR
O36 O 0.4207(4) 0.2041(4) 0.0068(9) 0.112(6) Uani 1 1 d .
H36B H 0.4345 0.2088 0.0336 0.169 Uiso 1 1 d R
H36C H 0.4209 0.1853 0.0093 0.169 Uiso 1 1 d R
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
O6 Pr1 O4 119.4(3) . .
O6 Pr1 O2 116.9(3) . .
O4 Pr1 O2 119.4(3) . .
O6 Pr1 O3 146.8(3) . .
O4 Pr1 O3 60.8(3) . .
O2 Pr1 O3 60.1(3) . .
O6 Pr1 O5 60.2(3) . .
O4 Pr1 O5 60.6(3) . .
O2 Pr1 O5 147.2(3) . .
O3 Pr1 O5 103.3(3) . .
O6 Pr1 Cl3 73.2(3) . .
O4 Pr1 Cl3 72.7(3) . .
O2 Pr1 Cl3 146.4(3) . .
O3 Pr1 Cl3 129.6(2) . .
O5 Pr1 Cl3 66.3(3) . .
O6 Pr1 Cl2 146.4(3) . .
O4 Pr1 Cl2 73.4(2) . .
O2 Pr1 Cl2 72.5(2) . .
O3 Pr1 Cl2 66.8(2) . .
O5 Pr1 Cl2 130.0(2) . .
Cl3 Pr1 Cl2 82.87(17) . .
O6 Pr1 Cl1 82.0(3) . .
O4 Pr1 Cl1 84.6(2) . .
O2 Pr1 Cl1 82.4(3) . .
O3 Pr1 Cl1 64.8(2) . .
O5 Pr1 Cl1 64.8(3) . .
Cl3 Pr1 Cl1 131.16(16) . .
Cl2 Pr1 Cl1 131.53(15) . .
O6 Pr1 O1 59.0(3) . .
O4 Pr1 O1 147.4(3) . .
O2 Pr1 O1 59.4(3) . .
O3 Pr1 O1 101.9(3) . .
O5 Pr1 O1 102.0(3) . .
Cl3 Pr1 O1 128.3(2) . .
Cl2 Pr1 O1 127.9(2) . .
Cl1 Pr1 O1 62.8(2) . .
O6 Pr1 Cl4 71.4(3) . .
O4 Pr1 Cl4 149.4(3) . .
O2 Pr1 Cl4 70.1(3) . .
O3 Pr1 Cl4 127.3(2) . .
O5 Pr1 Cl4 128.6(3) . .
Cl3 Pr1 Cl4 84.93(17) . .
Cl2 Pr1 Cl4 83.50(15) . .
Cl1 Pr1 Cl4 125.95(13) . .
O1 Pr1 Cl4 63.2(2) . .
O6 Pr1 Sb1 29.9(2) . .
O4 Pr1 Sb1 89.4(2) . .
O2 Pr1 Sb1 143.6(2) . .
O3 Pr1 Sb1 133.5(2) . .
O5 Pr1 Sb1 32.0(2) . .
Cl3 Pr1 Sb1 59.09(13) . .
Cl2 Pr1 Sb1 141.63(12) . .
Cl1 Pr1 Sb1 78.52(8) . .
O1 Pr1 Sb1 84.25(19) . .
Cl4 Pr1 Sb1 96.86(10) . .
O6 Pr1 Sb4 144.1(2) . .
O4 Pr1 Sb4 89.0(2) . .
O2 Pr1 Sb4 30.4(2) . .
O3 Pr1 Sb4 31.6(2) . .
O5 Pr1 Sb4 133.5(2) . .
Cl3 Pr1 Sb4 140.72(13) . .
Cl2 Pr1 Sb4 58.38(12) . .
Cl1 Pr1 Sb4 79.05(8) . .
O1 Pr1 Sb4 85.11(19) . .
Cl4 Pr1 Sb4 95.85(10) . .
Sb1 Pr1 Sb4 157.56(4) . .
O34 Pr2 O9 138.9(4) 4_564 .
O34 Pr2 O10 72.7(4) 4_564 .
O9 Pr2 O10 117.0(3) . .
O34 Pr2 O18 78.0(4) 4_564 .
O9 Pr2 O18 121.9(3) . .
O10 Pr2 O18 116.6(3) . .
O34 Pr2 O14 133.7(4) 4_564 .
O9 Pr2 O14 61.4(3) . .
O10 Pr2 O14 145.4(3) . .
O18 Pr2 O14 62.1(3) . .
O34 Pr2 O15 73.6(4) 4_564 .
O9 Pr2 O15 147.2(3) . .
O10 Pr2 O15 60.0(3) . .
O18 Pr2 O15 58.3(3) . .
O14 Pr2 O15 101.6(3) . .
O34 Pr2 O3 124.8(4) 4_564 .
O9 Pr2 O3 59.8(3) . .
O10 Pr2 O3 59.0(3) . .
O18 Pr2 O3 146.2(3) . .
O14 Pr2 O3 101.5(3) . .
O15 Pr2 O3 101.1(3) . .
O34 Pr2 Cl6 78.8(4) 4_564 .
O9 Pr2 Cl6 75.2(3) . .
O10 Pr2 Cl6 146.9(3) . .
O18 Pr2 Cl6 72.3(2) . .
O14 Pr2 Cl6 67.7(3) . .
O15 Pr2 Cl6 126.9(2) . .
O3 Pr2 Cl6 131.8(2) . .
O34 Pr2 Cl1 137.5(4) 4_564 .
O9 Pr2 Cl1 83.0(3) . .
O10 Pr2 Cl1 81.6(2) . .
O18 Pr2 Cl1 84.2(2) . .
O14 Pr2 Cl1 63.8(2) . .
O15 Pr2 Cl1 64.2(2) . .
O3 Pr2 Cl1 62.1(2) . .
Cl6 Pr2 Cl1 131.45(13) . .
O34 Pr2 Cl5 79.2(3) 4_564 .
O9 Pr2 Cl5 68.3(2) . .
O10 Pr2 Cl5 71.4(2) . .
O18 Pr2 Cl5 151.8(2) . .
O14 Pr2 Cl5 127.8(2) . .
O15 Pr2 Cl5 129.2(2) . .
O3 Pr2 Cl5 62.0(2) . .
Cl6 Pr2 Cl5 87.12(15) . .
Cl1 Pr2 Cl5 124.01(14) . .
O34 Pr2 Sb10 102.7(3) 4_564 .
O9 Pr2 Sb10 90.8(2) . .
O10 Pr2 Sb10 143.3(2) . .
O18 Pr2 Sb10 31.1(2) . .
O14 Pr2 Sb10 32.4(2) . .
O15 Pr2 Sb10 83.60(19) . .
O3 Pr2 Sb10 131.9(2) . .
Cl6 Pr2 Sb10 59.44(10) . .
Cl1 Pr2 Sb10 78.43(8) . .
Cl5 Pr2 Sb10 144.74(11) . .
O34 Pr2 Sb8 138.8(4) 4_564 .
O9 Pr2 Sb8 31.3(2) . .
O10 Pr2 Sb8 144.5(2) . .
O18 Pr2 Sb8 90.6(2) . .
O14 Pr2 Sb8 32.10(19) . .
O15 Pr2 Sb8 132.44(19) . .
O3 Pr2 Sb8 85.6(2) . .
Cl6 Pr2 Sb8 60.09(11) . .
Cl1 Pr2 Sb8 78.89(8) . .
Cl5 Pr2 Sb8 95.68(11) . .
Sb10 Pr2 Sb8 59.47(3) . .
O32 Pr3 O11 139.1(4) . .
O32 Pr3 O16 77.7(4) . .
O11 Pr3 O16 118.6(3) . .
O32 Pr3 O12 73.4(4) . .
O11 Pr3 O12 118.4(3) . .
O16 Pr3 O12 119.1(3) . .
O32 Pr3 O13 72.6(4) . .
O11 Pr3 O13 148.3(3) . .
O16 Pr3 O13 60.4(3) . .
O12 Pr3 O13 60.2(3) . .
O32 Pr3 O5 126.3(4) . .
O11 Pr3 O5 59.8(3) . .
O16 Pr3 O5 147.9(3) . .
O12 Pr3 O5 60.2(3) . .
O13 Pr3 O5 103.1(3) . .
O32 Pr3 O15 131.1(4) . .
O11 Pr3 O15 60.1(3) . .
O16 Pr3 O15 60.2(3) . .
O12 Pr3 O15 147.8(3) . .
O13 Pr3 O15 103.2(3) . .
O5 Pr3 O15 102.4(3) . .
O32 Pr3 Cl1 137.9(3) . .
O11 Pr3 Cl1 82.9(3) . .
O16 Pr3 Cl1 84.1(2) . .
O12 Pr3 Cl1 83.2(2) . .
O13 Pr3 Cl1 65.4(2) . .
O5 Pr3 Cl1 63.8(2) . .
O15 Pr3 Cl1 64.5(2) . .
O32 Pr3 Cl7 80.5(3) . .
O11 Pr3 Cl7 71.5(3) . .
O16 Pr3 Cl7 71.4(2) . .
O12 Pr3 Cl7 148.1(3) . .
O13 Pr3 Cl7 128.4(2) . .
O5 Pr3 Cl7 128.1(2) . .
O15 Pr3 Cl7 64.1(2) . .
Cl1 Pr3 Cl7 128.67(13) . .
O32 Pr3 Cl8 79.1(3) . .
O11 Pr3 Cl8 69.4(3) . .
O16 Pr3 Cl8 149.1(3) . .
O12 Pr3 Cl8 72.5(3) . .
O13 Pr3 Cl8 129.8(2) . .
O5 Pr3 Cl8 63.0(2) . .
O15 Pr3 Cl8 126.4(2) . .
Cl1 Pr3 Cl8 126.69(14) . .
Cl7 Pr3 Cl8 84.82(16) . .
O32 Pr3 Sb12 65.7(3) . .
O11 Pr3 Sb12 145.5(3) . .
O16 Pr3 Sb12 30.4(2) . .
O12 Pr3 Sb12 88.8(2) . .
O13 Pr3 Sb12 31.6(2) . .
O5 Pr3 Sb12 133.1(2) . .
O15 Pr3 Sb12 85.51(19) . .
Cl1 Pr3 Sb12 79.49(8) . .
Cl7 Pr3 Sb12 97.20(10) . .
Cl8 Pr3 Sb12 143.78(10) . .
O32 Pr3 Sb11 100.3(3) . .
O11 Pr3 Sb11 88.3(3) . .
O16 Pr3 Sb11 30.3(2) . .
O12 Pr3 Sb11 146.4(2) . .
O13 Pr3 Sb11 86.3(2) . .
O5 Pr3 Sb11 133.3(2) . .
O15 Pr3 Sb11 31.97(19) . .
Cl1 Pr3 Sb11 80.23(9) . .
Cl7 Pr3 Sb11 56.03(11) . .
Cl8 Pr3 Sb11 139.91(12) . .
Sb12 Pr3 Sb11 59.59(3) . .
O29 Pr4 O17 131.6(4) . .
O29 Pr4 O8 76.4(4) . .
O17 Pr4 O8 118.3(3) . .
O29 Pr4 O7 81.2(4) . .
O17 Pr4 O7 119.1(3) . .
O8 Pr4 O7 118.9(3) . .
O29 Pr4 O24 75.7(5) . .
O17 Pr4 O24 67.6(4) . .
O8 Pr4 O24 72.2(4) . .
O7 Pr4 O24 151.2(4) . .
O29 Pr4 O1 78.8(4) . .
O17 Pr4 O1 149.6(3) . .
O8 Pr4 O1 60.2(3) . .
O7 Pr4 O1 60.0(3) . .
O24 Pr4 O1 129.8(4) . .
O29 Pr4 O13 131.1(3) . .
O17 Pr4 O13 60.7(3) . .
O8 Pr4 O13 147.2(3) . .
O7 Pr4 O13 60.2(3) . .
O24 Pr4 O13 126.1(4) . .
O1 Pr4 O13 103.2(3) . .
O29 Pr4 O14 125.0(4) . .
O17 Pr4 O14 60.2(3) . .
O8 Pr4 O14 59.9(3) . .
O7 Pr4 O14 147.8(3) . .
O24 Pr4 O14 61.0(4) . .
O1 Pr4 O14 103.4(3) . .
O13 Pr4 O14 102.4(3) . .
O29 Pr4 Cl1 145.1(3) . .
O17 Pr4 Cl1 83.1(2) . .
O8 Pr4 Cl1 83.1(2) . .
O7 Pr4 Cl1 84.4(2) . .
O24 Pr4 Cl1 124.3(4) . .
O1 Pr4 Cl1 66.5(3) . .
O13 Pr4 Cl1 64.1(2) . .
O14 Pr4 Cl1 63.4(2) . .
O29 Pr4 Cl9 76.8(3) . .
O17 Pr4 Cl9 71.0(2) . .
O8 Pr4 Cl9 149.4(3) . .
O7 Pr4 Cl9 70.9(2) . .
O24 Pr4 Cl9 87.0(4) . .
O1 Pr4 Cl9 127.6(2) . .
O13 Pr4 Cl9 63.4(2) . .
O14 Pr4 Cl9 128.6(2) . .
Cl1 Pr4 Cl9 127.51(13) . .
O29 Pr4 Sb12 131.1(3) . .
O17 Pr4 Sb12 30.6(2) . .
O8 Pr4 Sb12 146.0(2) . .
O7 Pr4 Sb12 88.5(2) . .
O24 Pr4 Sb12 93.7(3) . .
O1 Pr4 Sb12 134.8(2) . .
O13 Pr4 Sb12 32.4(2) . .
O14 Pr4 Sb12 86.20(18) . .
Cl1 Pr4 Sb12 79.84(8) . .
Cl9 Pr4 Sb12 54.76(10) . .
O29 Pr4 Sb3 69.7(3) . .
O17 Pr4 Sb3 144.6(2) . .
O8 Pr4 Sb3 29.9(2) . .
O7 Pr4 Sb3 88.9(2) . .
O24 Pr4 Sb3 98.8(4) . .
O1 Pr4 Sb3 31.3(2) . .
O13 Pr4 Sb3 132.23(19) . .
O14 Pr4 Sb3 84.49(18) . .
Cl1 Pr4 Sb3 78.40(8) . .
Cl9 Pr4 Sb3 143.19(10) . .
Sb12 Pr4 Sb3 158.23(4) . .
O27 Pr5 O31 74.5(5) . .
O27 Pr5 O22 66.2(4) . 3
O31 Pr5 O22 133.5(4) . 3
O27 Pr5 O20 143.1(4) . .
O31 Pr5 O20 78.9(4) . .
O22 Pr5 O20 120.2(3) 3 .
O27 Pr5 O23 81.1(4) . 8_657
O31 Pr5 O23 74.8(4) . 8_657
O22 Pr5 O23 120.2(3) 3 8_657
O20 Pr5 O23 116.0(3) . 8_657
O27 Pr5 O21 121.4(4) . .
O31 Pr5 O21 131.1(4) . .
O22 Pr5 O21 60.4(2) 3 .
O20 Pr5 O21 61.7(2) . .
O23 Pr5 O21 147.2(3) 8_657 .
O27 Pr5 O19 67.2(4) . 8_657
O31 Pr5 O19 123.9(4) . 8_657
O22 Pr5 O19 61.1(3) 3 8_657
O20 Pr5 O19 149.6(3) . 8_657
O23 Pr5 O19 60.4(3) 8_657 8_657
O21 Pr5 O19 103.9(3) . 8_657
O27 Pr5 O19 136.6(4) . .
O31 Pr5 O19 78.6(4) . .
O22 Pr5 O19 147.8(3) 3 .
O20 Pr5 O19 58.9(3) . .
O23 Pr5 O19 59.2(3) 8_657 .
O21 Pr5 O19 101.9(3) . .
O19 Pr5 O19 102.7(2) 8_657 .
O27 Pr5 Cl11 131.8(3) . .
O31 Pr5 Cl11 143.0(3) . .
O22 Pr5 Cl11 83.3(2) 3 .
O20 Pr5 Cl11 84.2(2) . .
O23 Pr5 Cl11 83.7(2) 8_657 .
O21 Pr5 Cl11 63.5(2) . .
O19 Pr5 Cl11 65.5(2) 8_657 .
O19 Pr5 Cl11 64.5(2) . .
O27 Pr5 Cl10 80.1(3) . .
O31 Pr5 Cl10 77.3(3) . .
O22 Pr5 Cl10 72.5(2) 3 .
O20 Pr5 Cl10 69.4(2) . .
O23 Pr5 Cl10 149.6(2) 8_657 .
O21 Pr5 Cl10 63.0(3) . .
O19 Pr5 Cl10 130.7(2) 8_657 .
O19 Pr5 Cl10 126.0(2) . .
Cl11 Pr5 Cl10 126.45(11) . .
O27 Pr5 Sb15 132.8(3) . .
O31 Pr5 Sb15 100.4(3) . .
O22 Pr5 Sb15 89.3(2) 3 .
O20 Pr5 Sb15 30.9(2) . .
O23 Pr5 Sb15 144.1(2) 8_657 .
O21 Pr5 Sb15 32.92(10) . .
O19 Pr5 Sb15 135.7(2) 8_657 .
O19 Pr5 Sb15 84.9(2) . .
Cl11 Pr5 Sb15 79.80(3) . .
Cl10 Pr5 Sb15 53.62(10) . .
O27 Pr5 Sb14 55.4(3) . 3
O31 Pr5 Sb14 129.4(3) . 3
O22 Pr5 Sb14 30.4(2) 3 3
O20 Pr5 Sb14 147.5(2) . 3
O23 Pr5 Sb14 89.8(2) 8_657 3
O21 Pr5 Sb14 85.84(5) . 3
O19 Pr5 Sb14 32.2(2) 8_657 3
O19 Pr5 Sb14 133.3(2) . 3
Cl11 Pr5 Sb14 79.23(3) . 3
Cl10 Pr5 Sb14 98.71(9) . 3
Sb15 Pr5 Sb14 117.73(4) . 3
O12 Sb1 O6 93.7(4) . .
O12 Sb1 O5 84.8(4) . .
O6 Sb1 O5 81.5(4) . .
O12 Sb1 Pr1 100.6(3) . .
O6 Sb1 Pr1 38.4(3) . .
O5 Sb1 Pr1 45.7(3) . .
O12 Sb1 Pr3 39.0(3) . .
O6 Sb1 Pr3 98.5(3) . .
O5 Sb1 Pr3 48.2(3) . .
Pr1 Sb1 Pr3 80.92(3) . .
O1 Sb2 O7 80.1(4) . .
O1 Sb2 O6 84.2(4) . .
O7 Sb2 O6 93.7(4) . .
O2 Sb3 O8 94.0(4) . .
O2 Sb3 O1 87.2(4) . .
O8 Sb3 O1 81.2(4) . .
O2 Sb3 Pr4 99.7(3) . .
O8 Sb3 Pr4 39.2(3) . .
O1 Sb3 Pr4 43.5(3) . .
O2 Sb3 Pr1 38.2(3) . .
O8 Sb3 Pr1 100.3(3) . .
O1 Sb3 Pr1 52.0(3) . .
Pr4 Sb3 Pr1 81.41(3) . .
O9 Sb4 O3 84.7(4) . .
O9 Sb4 O2 93.6(4) . .
O3 Sb4 O2 81.3(4) . .
O9 Sb4 Pr1 101.2(3) . .
O3 Sb4 Pr1 44.9(3) . .
O2 Sb4 Pr1 39.3(3) . .
O9 Sb4 Pr2 38.7(3) . .
O3 Sb4 Pr2 49.0(3) . .
O2 Sb4 Pr2 99.8(3) . .
Pr1 Sb4 Pr2 82.24(3) . .
O10 Sb5 O3 83.2(4) . .
O10 Sb5 O4 95.9(4) . .
O3 Sb5 O4 81.7(4) . .
O10 Sb5 Pr1 99.9(3) . .
O3 Sb5 Pr1 44.9(3) . .
O4 Sb5 Pr1 38.8(3) . .
O10 Sb5 Pr2 38.4(3) . .
O3 Sb5 Pr2 48.1(3) . .
O4 Sb5 Pr2 102.0(3) . .
Pr1 Sb5 Pr2 81.69(3) . .
O11 Sb6 O4 95.2(4) . .
O11 Sb6 O5 83.4(4) . .
O4 Sb6 O5 81.9(4) . .
O11 Sb6 Pr1 98.9(3) . .
O4 Sb6 Pr1 38.5(3) . .
O5 Sb6 Pr1 45.2(3) . .
O11 Sb6 Pr3 38.2(3) . .
O4 Sb6 Pr3 100.7(3) . .
O5 Sb6 Pr3 48.0(3) . .
Pr1 Sb6 Pr3 80.59(3) . .
O7 Sb7 O12 96.1(4) . .
O7 Sb7 O13 84.9(4) . .
O12 Sb7 O13 81.6(4) . .
O7 Sb7 Pr3 101.3(3) . .
O12 Sb7 Pr3 39.1(3) . .
O13 Sb7 Pr3 44.7(3) . .
O7 Sb7 Pr4 39.5(3) . .
O12 Sb7 Pr4 99.6(3) . .
O13 Sb7 Pr4 47.5(3) . .
Pr3 Sb7 Pr4 79.94(3) . .
O8 Sb8 O14 83.4(4) . .
O8 Sb8 O9 93.3(4) . .
O14 Sb8 O9 81.5(4) . .
O8 Sb8 Pr2 100.2(3) . .
O14 Sb8 Pr2 44.5(3) . .
O9 Sb8 Pr2 39.9(3) . .
O8 Sb8 Pr4 38.9(3) . .
O14 Sb8 Pr4 47.9(3) . .
O9 Sb8 Pr4 100.3(3) . .
Pr2 Sb8 Pr4 81.59(3) . .
O11 Sb9 O10 95.3(4) . .
O11 Sb9 O15 84.7(4) . .
O10 Sb9 O15 82.9(4) . .
O11 Sb9 Pr3 38.2(3) . .
O10 Sb9 Pr3 100.4(3) . .
O15 Sb9 Pr3 48.9(3) . .
O11 Sb9 Pr2 100.8(3) . .
O10 Sb9 Pr2 38.8(3) . .
O15 Sb9 Pr2 46.3(3) . .
Pr3 Sb9 Pr2 81.79(3) . .
O17 Sb10 O18 96.4(4) . .
O17 Sb10 O14 82.9(4) . .
O18 Sb10 O14 84.5(4) . .
O17 Sb10 Pr2 100.4(3) . .
O18 Sb10 Pr2 42.0(3) . .
O14 Sb10 Pr2 44.7(3) . .
O17 Sb10 Pr4 37.7(3) . .
O18 Sb10 Pr4 103.6(3) . .
O14 Sb10 Pr4 48.3(3) . .
Pr2 Sb10 Pr4 81.85(3) . .
O18 Sb11 O15 81.8(4) . .
O18 Sb11 O16 95.4(4) . .
O15 Sb11 O16 84.9(4) . .
O18 Sb11 Pr3 101.8(3) . .
O15 Sb11 Pr3 49.2(3) . .
O16 Sb11 Pr3 38.9(3) . .
O13 Sb12 O17 83.7(4) . .
O13 Sb12 O16 81.7(4) . .
O17 Sb12 O16 91.6(4) . .
O13 Sb12 Pr4 48.6(3) . .
O17 Sb12 Pr4 38.5(3) . .
O16 Sb12 Pr4 99.5(3) . .
O13 Sb12 Pr3 44.9(3) . .
O17 Sb12 Pr3 97.7(3) . .
O16 Sb12 Pr3 39.0(3) . .
Pr4 Sb12 Pr3 80.76(3) . .
O19 Sb13 O23 83.3(4) . .
O19 Sb13 O20 82.2(4) . .
O23 Sb13 O20 95.2(4) . .
O19 Sb13 O26 88.2(5) . 6_567
O23 Sb13 O26 85.4(5) . 6_567
O20 Sb13 O26 170.2(5) . 6_567
O19 Sb13 Pr5 46.2(3) . 6_567
O23 Sb13 Pr5 39.5(3) . 6_567
O20 Sb13 Pr5 99.7(3) . 6_567
O26 Sb13 Pr5 74.6(3) 6_567 6_567
O23 Sb14 O22 95.0(4) . .
O23 Sb14 O19 84.4(4) . 6_567
O22 Sb14 O19 84.3(4) . 6_567
O23 Sb14 Pr5 101.1(3) . 3
O22 Sb14 Pr5 39.1(3) . 3
O19 Sb14 Pr5 47.5(3) 6_567 3
O20 Sb15 O22 94.4(4) . .
O20 Sb15 O21 83.7(4) . .
O22 Sb15 O21 81.0(4) . .
O20 Sb15 Pr5 40.2(3) . .
O22 Sb15 Pr5 100.2(3) . .
O21 Sb15 Pr5 46.63(14) . .
O20 Sb15 Pr5 100.7(3) . 3
O22 Sb15 Pr5 38.6(3) . 3
O21 Sb15 Pr5 45.15(14) . 3
Pr5 Sb15 Pr5 81.11(3) . 3
N5 Fe1 N4 176.3(6) . .
N5 Fe1 N6 82.3(6) . .
N4 Fe1 N6 96.0(6) . .
N5 Fe1 N3 94.4(6) . .
N4 Fe1 N3 82.4(6) . .
N6 Fe1 N3 93.1(6) . .
N5 Fe1 N1 93.0(6) . .
N4 Fe1 N1 89.0(6) . .
N6 Fe1 N1 172.8(6) . .
N3 Fe1 N1 92.7(6) . .
N5 Fe1 N2 91.2(6) . .
N4 Fe1 N2 92.1(6) . .
N6 Fe1 N2 92.8(6) . .
N3 Fe1 N2 172.4(6) . .
N1 Fe1 N2 81.9(6) . .
N11 Fe2 N9 94.5(6) . .
N11 Fe2 N7 94.4(6) . .
N9 Fe2 N7 96.3(5) . .
N11 Fe2 N12 81.6(6) . .
N9 Fe2 N12 173.4(5) . .
N7 Fe2 N12 89.3(5) . .
N11 Fe2 N8 174.7(6) . .
N9 Fe2 N8 90.6(5) . .
N7 Fe2 N8 83.6(5) . .
N12 Fe2 N8 93.5(6) . .
N11 Fe2 N10 84.6(6) . .
N9 Fe2 N10 81.8(6) . .
N7 Fe2 N10 177.7(6) . .
N12 Fe2 N10 92.5(6) . .
N8 Fe2 N10 97.6(5) . .
N15 Fe3 N15 83.7(9) 3_655 .
N15 Fe3 N13 94.7(6) 3_655 3_655
N15 Fe3 N13 90.2(6) . 3_655
N15 Fe3 N13 90.2(6) 3_655 .
N15 Fe3 N13 94.7(6) . .
N13 Fe3 N13 173.4(8) 3_655 .
N15 Fe3 N14 175.3(6) 3_655 3_655
N15 Fe3 N14 91.8(6) . 3_655
N13 Fe3 N14 83.9(6) 3_655 3_655
N13 Fe3 N14 91.5(6) . 3_655
N15 Fe3 N14 91.8(6) 3_655 .
N15 Fe3 N14 175.3(6) . .
N13 Fe3 N14 91.5(6) 3_655 .
N13 Fe3 N14 83.9(6) . .
N14 Fe3 N14 92.7(8) 3_655 .
Pr3 Cl1 Pr1 110.04(14) . .
Pr3 Cl1 Pr4 109.03(12) . .
Pr1 Cl1 Pr4 110.69(13) . .
Pr3 Cl1 Pr2 109.95(13) . .
Pr1 Cl1 Pr2 109.18(12) . .
Pr4 Cl1 Pr2 107.92(13) . .
Pr5 Cl11 Pr5 110.234(18) 3 8_657
Pr5 Cl11 Pr5 107.96(4) 3 .
Pr5 Cl11 Pr5 110.234(18) 8_657 .
Pr5 Cl11 Pr5 110.234(18) 3 6_567
Pr5 Cl11 Pr5 107.96(4) 8_657 6_567
Pr5 Cl11 Pr5 110.234(18) . 6_567
C17 S1 C14 91.8(8) . .
C11 S2 C8 93.0(9) . .
C5 S3 C2 93.8(10) . .
Sb3 O1 Sb2 132.3(6) . .
Sb3 O1 Pr4 105.3(4) . .
Sb2 O1 Pr4 107.1(4) . .
Sb3 O1 Pr1 95.9(4) . .
Sb2 O1 Pr1 97.2(4) . .
Pr4 O1 Pr1 120.0(4) . .
Sb3 O2 Sb4 132.9(6) . .
Sb3 O2 Pr1 112.7(4) . .
Sb4 O2 Pr1 110.3(4) . .
Sb4 O3 Sb5 129.8(5) . .
Sb4 O3 Pr1 103.5(4) . .
Sb5 O3 Pr1 103.4(4) . .
Sb4 O3 Pr2 98.9(4) . .
Sb5 O3 Pr2 100.1(4) . .
Pr1 O3 Pr2 124.0(4) . .
Sb6 O4 Sb5 131.0(6) . .
Sb6 O4 Pr1 111.5(4) . .
Sb5 O4 Pr1 110.7(4) . .
Sb1 O5 Sb6 132.7(6) . .
Sb1 O5 Pr1 102.4(4) . .
Sb6 O5 Pr1 103.1(4) . .
Sb1 O5 Pr3 99.8(4) . .
Sb6 O5 Pr3 100.0(4) . .
Pr1 O5 Pr3 121.4(4) . .
Sb1 O6 Sb2 131.2(6) . .
Sb1 O6 Pr1 111.7(4) . .
Sb2 O6 Pr1 113.7(5) . .
Sb7 O7 Sb2 131.5(5) . .
Sb7 O7 Pr4 111.0(4) . .
Sb2 O7 Pr4 110.5(4) . .
Sb3 O8 Sb8 133.3(5) . .
Sb3 O8 Pr4 110.9(4) . .
Sb8 O8 Pr4 111.2(4) . .
Sb4 O9 Sb8 134.2(5) . .
Sb4 O9 Pr2 111.8(4) . .
Sb8 O9 Pr2 108.7(4) . .
Sb5 O10 Sb9 131.3(6) . .
Sb5 O10 Pr2 112.3(4) . .
Sb9 O10 Pr2 111.5(4) . .
Sb9 O11 Sb6 131.0(5) . .
Sb9 O11 Pr3 112.3(5) . .
Sb6 O11 Pr3 112.1(4) . .
Sb1 O12 Sb7 132.4(6) . .
Sb1 O12 Pr3 111.3(4) . .
Sb7 O12 Pr3 111.0(4) . .
Sb12 O13 Sb7 131.1(4) . .
Sb12 O13 Pr3 103.5(4) . .
Sb7 O13 Pr3 103.7(4) . .
Sb12 O13 Pr4 99.0(4) . .
Sb7 O13 Pr4 100.4(4) . .
Pr3 O13 Pr4 121.4(3) . .
Sb8 O14 Sb10 129.5(5) . .
Sb8 O14 Pr2 103.4(4) . .
Sb10 O14 Pr2 102.9(4) . .
Sb8 O14 Pr4 99.9(4) . .
Sb10 O14 Pr4 99.1(3) . .
Pr2 O14 Pr4 125.0(4) . .
Sb11 O15 Sb9 132.7(5) . .
Sb11 O15 Pr2 105.1(4) . .
Sb9 O15 Pr2 102.1(4) . .
Sb11 O15 Pr3 98.8(4) . .
Sb9 O15 Pr3 99.1(4) . .
Pr2 O15 Pr3 121.3(4) . .
Sb11 O16 Sb12 134.1(5) . .
Sb11 O16 Pr3 110.8(4) . .
Sb12 O16 Pr3 110.6(4) . .
Sb10 O17 Sb12 132.8(5) . .
Sb10 O17 Pr4 112.7(4) . .
Sb12 O17 Pr4 110.9(4) . .
Sb11 O18 Sb10 132.2(5) . .
Sb11 O18 Pr2 112.4(4) . .
Sb10 O18 Pr2 106.9(4) . .
Sb13 O19 Sb14 133.5(6) . 8_657
Sb13 O19 Pr5 102.6(4) . 6_567
Sb14 O19 Pr5 100.2(4) 8_657 6_567
Sb13 O19 Pr5 102.1(4) . .
Sb14 O19 Pr5 100.7(4) 8_657 .
Pr5 O19 Pr5 119.7(4) 6_567 .
Sb15 O20 Sb13 131.5(5) . .
Sb15 O20 Pr5 108.9(4) . .
Sb13 O20 Pr5 113.7(4) . .
Sb15 O21 Sb15 128.2(7) . 3
Sb15 O21 Pr5 100.45(6) . .
Sb15 O21 Pr5 102.84(6) 3 .
Sb15 O21 Pr5 102.84(6) . 3
Sb15 O21 Pr5 100.45(6) 3 3
Pr5 O21 Pr5 125.0(5) . 3
Sb14 O22 Sb15 133.7(5) . .
Sb14 O22 Pr5 110.4(4) . 3
Sb15 O22 Pr5 111.1(4) . 3
Sb14 O23 Sb13 131.1(5) . .
Sb14 O23 Pr5 113.1(4) . 6_567
Sb13 O23 Pr5 109.8(4) . 6_567
C1 O24 Pr4 138.2(15) . .
C6 O26 Sb13 124.7(14) . 8_657
C6 O27 Pr5 137.7(15) . .
C7 O29 Pr4 136.9(12) . .
C12 O31 Pr5 140.1(12) . .
C13 O32 Pr3 157.4(12) . .
C18 O34 Pr2 149.2(11) . 2_645
C19 N1 C30 115.3(15) . .
C19 N1 Fe1 131.5(13) . .
C30 N1 Fe1 113.2(11) . .
C28 N2 C29 118.8(16) . .
C28 N2 Fe1 127.9(14) . .
C29 N2 Fe1 113.3(11) . .
C43 N3 C54 120.2(17) . .
C43 N3 Fe1 127.5(14) . .
C54 N3 Fe1 111.9(12) . .
C52 N4 C53 115.4(16) . .
C52 N4 Fe1 132.7(13) . .
C53 N4 Fe1 111.7(12) . .
C31 N5 C42 115.4(16) . .
C31 N5 Fe1 130.8(13) . .
C42 N5 Fe1 113.7(11) . .
C40 N6 C41 117.7(16) . .
C40 N6 Fe1 128.8(14) . .
C41 N6 Fe1 113.5(12) . .
C76 N7 C77 116.8(14) . .
C76 N7 Fe2 131.7(12) . .
C77 N7 Fe2 111.5(11) . .
C67 N8 C78 119.7(16) . .
C67 N8 Fe2 127.6(12) . .
C78 N8 Fe2 112.7(12) . .
C89 N9 C88 116.2(15) . .
C89 N9 Fe2 114.0(11) . .
C88 N9 Fe2 129.8(12) . .
C90 N10 C79 118.8(15) . .
C90 N10 Fe2 112.9(11) . .
C79 N10 Fe2 127.7(13) . .
C65 N11 C64 112.5(15) . .
C65 N11 Fe2 115.7(12) . .
C64 N11 Fe2 131.4(13) . .
C55 N12 C66 117.6(15) . .
C55 N12 Fe2 128.4(13) . .
C66 N12 Fe2 113.7(12) . .
C91 N13 C102 119.1(16) . .
C91 N13 Fe3 130.4(12) . .
C102 N13 Fe3 110.4(12) . .
C101 N14 C100 116.6(16) . .
C101 N14 Fe3 111.1(12) . .
C100 N14 Fe3 132.2(14) . .
C107 N15 C103 118.3(15) . .
C107 N15 Fe3 111.5(12) . .
C103 N15 Fe3 129.7(12) . .
O24 C1 O25 125(2) . .
O24 C1 C2 117.8(19) . .
O25 C1 C2 117.7(17) . .
C3 C2 C1 124(2) . .
C3 C2 S3 112.3(17) . .
C1 C2 S3 123.5(16) . .
C4 C3 C2 108(2) . .
C4 C3 H3A 126.1 . .
C2 C3 H3A 126.1 . .
C3 C4 C5 122(2) . .
C3 C4 H4A 119.2 . .
C5 C4 H4A 119.2 . .
C4 C5 C6 132(2) . .
C4 C5 S3 104.3(16) . .
C6 C5 S3 123.3(16) . .
O27 C6 O26 119.7(19) . .
O27 C6 C5 119.5(16) . .
O26 C6 C5 120.7(18) . .
O28 C7 O29 128.0(18) . .
O28 C7 C8 116.4(14) . .
O29 C7 C8 115.6(14) . .
C9 C8 C7 127.7(16) . .
C9 C8 S2 110.2(14) . .
C7 C8 S2 122.1(13) . .
C10 C9 C8 110.9(18) . .
C10 C9 H9A 124.5 . .
C8 C9 H9A 124.5 . .
C11 C10 C9 114.9(19) . .
C11 C10 H10A 122.6 . .
C9 C10 H10A 122.6 . .
C10 C11 C12 125.9(17) . .
C10 C11 S2 111.0(15) . .
C12 C11 S2 123.1(14) . .
O30 C12 O31 121.0(19) . .
O30 C12 C11 119.7(16) . .
O31 C12 C11 119.2(15) . .
O32 C13 O33 124.3(16) . .
O32 C13 C14 116.1(17) . .
O33 C13 C14 119.4(16) . .
C15 C14 C13 126.7(15) . .
C15 C14 S1 110.1(12) . .
C13 C14 S1 123.2(13) . .
C14 C15 C16 114.1(15) . .
C14 C15 H15A 123.0 . .
C16 C15 H15A 123.0 . .
C17 C16 C15 112.7(16) . .
C17 C16 H16A 123.6 . .
C15 C16 H16A 123.6 . .
C16 C17 C18 127.2(15) . .
C16 C17 S1 111.3(12) . .
C18 C17 S1 121.5(12) . .
O35 C18 O34 126.2(15) . .
O35 C18 C17 120.6(13) . .
O34 C18 C17 113.1(13) . .
N1 C19 C20 122.2(18) . .
N1 C19 H19A 118.9 . .
C20 C19 H19A 118.9 . .
C21 C20 C19 120.1(19) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 C21 C22 122(2) . .
C20 C21 H21A 119.2 . .
C22 C21 H21A 119.2 . .
C23 C22 C21 126(2) . .
C23 C22 C30 118(2) . .
C21 C22 C30 117(2) . .
C24 C23 C22 124(2) . .
C24 C23 H23A 118.0 . .
C22 C23 H23A 118.0 . .
C23 C24 C25 118(2) . .
C23 C24 H24A 121.0 . .
C25 C24 H24A 121.0 . .
C29 C25 C26 117(2) . .
C29 C25 C24 119.8(19) . .
C26 C25 C24 124(2) . .
C27 C26 C25 117.2(19) . .
C27 C26 H26A 121.4 . .
C25 C26 H26A 121.4 . .
C28 C27 C26 122(2) . .
C28 C27 H27A 119.2 . .
C26 C27 H27A 119.2 . .
C27 C28 N2 122(2) . .
C27 C28 H28A 119.1 . .
N2 C28 H28A 119.1 . .
C25 C29 N2 124.0(18) . .
C25 C29 C30 119.3(18) . .
N2 C29 C30 116.7(17) . .
C29 C30 N1 114.8(17) . .
C29 C30 C22 120.8(19) . .
N1 C30 C22 124.2(17) . .
N5 C31 C32 123.5(19) . .
N5 C31 H31A 118.3 . .
C32 C31 H31A 118.3 . .
C33 C32 C31 123(2) . .
C33 C32 H32A 118.6 . .
C31 C32 H32A 118.6 . .
C32 C33 C34 114(2) . .
C32 C33 H33A 122.9 . .
C34 C33 H33A 122.9 . .
C35 C34 C42 120(2) . .
C35 C34 C33 120(2) . .
C42 C34 C33 120(2) . .
C36 C35 C34 121(3) . .
C36 C35 H35A 119.7 . .
C34 C35 H35A 119.7 . .
C35 C36 C37 123(2) . .
C35 C36 H36A 118.3 . .
C37 C36 H36A 118.3 . .
C41 C37 C38 113(2) . .
C41 C37 C36 116(2) . .
C38 C37 C36 131(2) . .
C39 C38 C37 125(2) . .
C39 C38 H38A 117.6 . .
C37 C38 H38A 117.6 . .
C38 C39 C40 117.8(19) . .
C38 C39 H39A 121.1 . .
C40 C39 H39A 121.1 . .
N6 C40 C39 120.9(19) . .
N6 C40 H40A 119.6 . .
C39 C40 H40A 119.6 . .
C37 C41 N6 125.7(19) . .
C37 C41 C42 120(2) . .
N6 C41 C42 114.0(17) . .
N5 C42 C34 123.6(19) . .
N5 C42 C41 116.1(17) . .
C34 C42 C41 120(2) . .
N3 C43 C44 119.0(19) . .
N3 C43 H43A 120.5 . .
C44 C43 H43A 120.5 . .
C45 C44 C43 120(2) . .
C45 C44 H44A 119.9 . .
C43 C44 H44A 119.9 . .
C44 C45 C46 117(2) . .
C44 C45 H45A 121.4 . .
C46 C45 H45A 121.4 . .
C54 C46 C45 118(2) . .
C54 C46 C47 122(2) . .
C45 C46 C47 120(2) . .
C48 C47 C46 119(2) . .
C48 C47 H47A 120.5 . .
C46 C47 H47A 120.5 . .
C47 C48 C49 121(3) . .
C47 C48 H48A 119.6 . .
C49 C48 H48A 119.6 . .
C53 C49 C48 123(2) . .
C53 C49 C50 111(2) . .
C48 C49 C50 126(2) . .
C51 C50 C49 125(2) . .
C51 C50 H50A 117.7 . .
C49 C50 H50A 117.7 . .
C52 C51 C50 116(2) . .
C52 C51 H51A 121.9 . .
C50 C51 H51A 121.9 . .
C51 C52 N4 124.9(19) . .
C51 C52 H52A 117.5 . .
N4 C52 H52A 117.5 . .
C49 C53 N4 127.3(19) . .
C49 C53 C54 116.7(19) . .
N4 C53 C54 116.0(17) . .
N3 C54 C46 124.8(18) . .
N3 C54 C53 116.3(17) . .
C46 C54 C53 118.8(19) . .
N12 C55 C56 122.4(19) . .
N12 C55 H55A 118.8 . .
C56 C55 H55A 118.8 . .
C57 C56 C55 120(2) . .
C57 C56 H56A 119.8 . .
C55 C56 H56A 119.8 . .
C56 C57 C58 117(2) . .
C56 C57 H57A 121.7 . .
C58 C57 H57A 121.7 . .
C66 C58 C57 120(2) . .
C66 C58 C59 118(2) . .
C57 C58 C59 122(2) . .
C60 C59 C58 120(2) . .
C60 C59 H59A 120.1 . .
C58 C59 H59A 120.1 . .
C59 C60 C61 121(2) . .
C59 C60 H60A 119.4 . .
C61 C60 H60A 119.4 . .
C62 C61 C65 119(2) . .
C62 C61 C60 122(2) . .
C65 C61 C60 119(2) . .
C61 C62 C63 117(2) . .
C61 C62 H62A 121.7 . .
C63 C62 H62A 121.7 . .
C62 C63 C64 120.8(19) . .
C62 C63 H63A 119.6 . .
C64 C63 H63A 119.6 . .
N11 C64 C63 124.2(18) . .
N11 C64 H64A 117.9 . .
C63 C64 H64A 117.9 . .
N11 C65 C61 127.3(19) . .
N11 C65 C66 114.0(15) . .
C61 C65 C66 118.8(18) . .
C58 C66 N12 123(2) . .
C58 C66 C65 122.7(18) . .
N12 C66 C65 114.4(15) . .
N8 C67 C68 119.6(17) . .
N8 C67 H67A 120.2 . .
C68 C67 H67A 120.2 . .
C69 C68 C67 120.8(18) . .
C69 C68 H68A 119.6 . .
C67 C68 H68A 119.6 . .
C68 C69 C70 118.1(19) . .
C68 C69 H69A 120.9 . .
C70 C69 H69A 120.9 . .
C78 C70 C69 118.7(18) . .
C78 C70 C71 115.1(19) . .
C69 C70 C71 126.2(19) . .
C72 C71 C70 123(2) . .
C72 C71 H71A 118.6 . .
C70 C71 H71A 118.6 . .
C71 C72 C73 123(2) . .
C71 C72 H72A 118.3 . .
C73 C72 H72A 118.3 . .
C74 C73 C72 126(2) . .
C74 C73 C77 119.1(19) . .
C72 C73 C77 114.7(19) . .
C73 C74 C75 120.5(19) . .
C73 C74 H74A 119.8 . .
C75 C74 H74A 119.8 . .
C74 C75 C76 118.1(19) . .
C74 C75 H75A 120.9 . .
C76 C75 H75A 120.9 . .
N7 C76 C75 124.2(17) . .
N7 C76 H76A 117.9 . .
C75 C76 H76A 117.9 . .
C78 C77 N7 115.9(15) . .
C78 C77 C73 123.2(17) . .
N7 C77 C73 121.0(17) . .
N8 C78 C70 122.8(18) . .
N8 C78 C77 116.2(15) . .
C70 C78 C77 120.9(17) . .
N10 C79 C80 118.2(19) . .
N10 C79 H79A 120.9 . .
C80 C79 H79A 120.9 . .
C81 C80 C79 124(2) . .
C81 C80 H80A 118.2 . .
C79 C80 H80A 118.2 . .
C80 C81 C82 116.3(19) . .
C80 C81 H81A 121.8 . .
C82 C81 H81A 121.8 . .
C90 C82 C81 118(2) . .
C90 C82 C83 116.7(18) . .
C81 C82 C83 124.8(19) . .
C84 C83 C82 122(2) . .
C84 C83 H83A 118.9 . .
C82 C83 H83A 118.9 . .
C83 C84 C85 119(2) . .
C83 C84 H84A 120.4 . .
C85 C84 H84A 120.4 . .
C89 C85 C84 121.1(18) . .
C89 C85 C86 118.5(17) . .
C84 C85 C86 120(2) . .
C87 C86 C85 118.6(18) . .
C87 C86 H86A 120.7 . .
C85 C86 H86A 120.7 . .
C86 C87 C88 119.5(18) . .
C86 C87 H87A 120.2 . .
C88 C87 H87A 120.2 . .
N9 C88 C87 122.0(17) . .
N9 C88 H88A 119.0 . .
C87 C88 H88A 119.0 . .
N9 C89 C85 124.7(17) . .
N9 C89 C90 114.9(16) . .
C85 C89 C90 120.4(17) . .
N10 C90 C82 124.4(17) . .
N10 C90 C89 115.6(14) . .
C82 C90 C89 120.0(18) . .
N13 C91 C92 123.7(16) . .
N13 C91 H91A 118.2 . .
C92 C91 H91A 118.2 . .
C93 C92 C91 120.6(18) . .
C93 C92 H92A 119.7 . .
C91 C92 H92A 119.7 . .
C92 C93 C94 116(2) . .
C92 C93 H93A 122.0 . .
C94 C93 H93A 122.0 . .
C93 C94 C102 120(2) . .
C93 C94 C95 125(2) . .
C102 C94 C95 114(2) . .
C96 C95 C94 124(2) . .
C96 C95 H95A 118.1 . .
C94 C95 H95A 118.1 . .
C95 C96 C97 122(2) . .
C95 C96 H96A 118.8 . .
C97 C96 H96A 118.8 . .
C98 C97 C96 128(2) . .
C98 C97 C101 113(2) . .
C96 C97 C101 118.5(19) . .
C99 C98 C97 122(2) . .
C99 C98 H98A 119.1 . .
C97 C98 H98A 119.1 . .
C98 C99 C100 120(2) . .
C98 C99 H99A 119.9 . .
C100 C99 H99A 119.9 . .
N14 C100 C99 123(2) . .
N14 C100 H10B 118.4 . .
C99 C100 H10B 118.4 . .
N14 C101 C102 116.9(16) . .
N14 C101 C97 125.0(19) . .
C102 C101 C97 117.9(19) . .
N13 C102 C94 120.0(19) . .
N13 C102 C101 117.0(18) . .
C94 C102 C101 123.0(18) . .
N15 C103 C104 122.2(19) . .
N15 C103 H10C 118.9 . .
C104 C103 H10C 118.9 . .
C105 C104 C103 118(2) . .
C105 C104 H10E 121.2 . .
C103 C104 H10E 121.2 . .
C104 C105 C106 122.0(18) . .
C104 C105 H10F 119.0 . .
C106 C105 H10F 119.0 . .
C105 C106 C107 115.2(19) . .
C105 C106 C108 124.8(18) . .
C107 C106 C108 120(2) . .
N15 C107 C107 116.4(10) . 3_655
N15 C107 C106 124.6(18) . .
C107 C107 C106 119.0(13) 3_655 .
C108 C108 C106 121.0(12) 3_655 .
C108 C108 H10D 119.5 3_655 .
C106 C108 H10D 119.5 . .
C109 N16 C113 120.0 . .
C109 N16 H16B 120.0 . .
C113 N16 H16B 120.0 . .
N16 C109 C110 120.0 . .
N16 C109 C114 124(3) . .
C110 C109 C114 116(3) . .
C111 C110 C109 120.0 . .
C111 C110 H11A 120.0 . .
C109 C110 H11A 120.0 . .
C112 C111 C110 120.0 . .
C112 C111 H11B 120.0 . .
C110 C111 H11B 120.0 . .
C113 C112 C111 120.0 . .
C113 C112 H11C 120.0 . .
C111 C112 H11C 120.0 . .
C112 C113 N16 120.0 . .
C112 C113 H11D 120.0 . .
N16 C113 H11D 120.0 . .
C109 C114 H11E 109.5 . .
C109 C114 H11F 109.5 . .
H11E C114 H11F 109.5 . .
C109 C114 H11G 109.5 . .
H11E C114 H11G 109.5 . .
H11F C114 H11G 109.5 . .
C115 N17 C119 120.0 . .
C115 N17 H17A 120.0 . .
C119 N17 H17A 120.0 . .
N17 C115 C116 120.0 . .
N17 C115 C120 119.8(6) . .
C116 C115 C120 120.0(6) . .
C117 C116 C115 120.0 . .
C117 C116 H11H 120.0 . .
C115 C116 H11H 120.0 . .
C116 C117 C118 120.0 . .
C116 C117 H11I 120.0 . .
C118 C117 H11I 120.0 . .
C119 C118 C117 120.0 . .
C119 C118 H11J 120.0 . .
C117 C118 H11J 120.0 . .
C118 C119 N17 120.0 . .
C118 C119 H11K 120.0 . .
N17 C119 H11K 120.0 . .
C115 C120 H12A 109.5 . .
C115 C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
C115 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
H36B O36 H36C 101.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O6 2.461(11) .
Pr1 O4 2.474(10) .
Pr1 O2 2.488(10) .
Pr1 O3 2.678(11) .
Pr1 O5 2.698(11) .
Pr1 Cl3 2.883(6) .
Pr1 Cl2 2.893(4) .
Pr1 Cl1 2.933(4) .
Pr1 O1 2.940(11) .
Pr1 Cl4 2.962(5) .
Pr1 Sb1 3.6835(15) .
Pr1 Sb4 3.6874(15) .
Pr2 O34 2.346(11) 4_564
Pr2 O9 2.485(10) .
Pr2 O10 2.501(10) .
Pr2 O18 2.559(10) .
Pr2 O14 2.641(10) .
Pr2 O15 2.747(11) .
Pr2 O3 2.817(10) .
Pr2 Cl6 2.910(5) .
Pr2 Cl1 3.019(4) .
Pr2 Cl5 3.032(5) .
Pr2 Sb10 3.6604(14) .
Pr2 Sb8 3.6658(14) .
Pr3 O32 2.346(10) .
Pr3 O11 2.480(10) .
Pr3 O16 2.483(10) .
Pr3 O12 2.506(10) .
Pr3 O13 2.683(9) .
Pr3 O5 2.803(11) .
Pr3 O15 2.832(10) .
Pr3 Cl1 2.921(4) .
Pr3 Cl7 2.925(5) .
Pr3 Cl8 2.996(5) .
Pr3 Sb12 3.6930(14) .
Pr3 Sb11 3.6953(15) .
Pr4 O29 2.389(11) .
Pr4 O17 2.444(10) .
Pr4 O8 2.494(10) .
Pr4 O7 2.529(10) .
Pr4 O24 2.553(15) .
Pr4 O1 2.628(10) .
Pr4 O13 2.782(10) .
Pr4 O14 2.785(10) .
Pr4 Cl1 2.933(4) .
Pr4 Cl9 3.020(4) .
Pr4 Sb12 3.6641(14) .
Pr4 Sb3 3.6858(14) .
Pr5 O27 2.439(14) .
Pr5 O31 2.470(13) .
Pr5 O22 2.470(10) 3
Pr5 O20 2.477(10) .
Pr5 O23 2.513(10) 8_657
Pr5 O21 2.684(6) .
Pr5 O19 2.750(11) 8_657
Pr5 O19 2.833(11) .
Pr5 Cl11 2.9429(10) .
Pr5 Cl10 3.049(5) .
Pr5 Sb15 3.6305(14) .
Pr5 Sb14 3.6680(14) 3
Sb1 O12 1.968(10) .
Sb1 O6 1.979(10) .
Sb1 O5 1.997(11) .
Sb1 Cl15 3.088(6) .
Sb2 O1 1.999(10) .
Sb2 O7 2.010(10) .
Sb2 O6 2.017(10) .
Sb2 Cl15 3.153(5) .
Sb3 O2 1.958(10) .
Sb3 O8 1.967(10) .
Sb3 O1 1.984(10) .
Sb3 Cl13 3.051(5) .
Sb4 O9 1.956(10) .
Sb4 O3 1.987(10) .
Sb4 O2 1.991(10) .
Sb4 Cl13 3.171(5) .
Sb5 O10 1.970(10) .
Sb5 O3 1.994(10) .
Sb5 O4 2.002(10) .
Sb5 Cl12 3.077(5) .
Sb6 O11 1.986(11) .
Sb6 O4 1.993(10) .
Sb6 O5 1.997(10) .
Sb6 Cl12 3.056(6) .
Sb7 O7 1.956(10) .
Sb7 O12 1.982(10) .
Sb7 O13 2.005(10) .
Sb7 Cl15 3.045(6) .
Sb8 O8 1.976(10) .
Sb8 O14 2.003(9) .
Sb8 O9 2.013(10) .
Sb8 Cl13 3.101(5) .
Sb9 O11 1.978(11) .
Sb9 O10 1.982(10) .
Sb9 O15 1.993(9) .
Sb9 Cl12 2.960(5) .
Sb10 O17 1.973(9) .
Sb10 O18 1.978(10) .
Sb10 O14 2.014(9) .
Sb10 Cl14 2.998(5) .
Sb11 O18 1.975(10) .
Sb11 O15 1.980(10) .
Sb11 O16 1.992(9) .
Sb11 Cl14 3.208(5) .
Sb12 O13 1.988(10) .
Sb12 O17 1.994(9) .
Sb12 O16 1.995(9) .
Sb12 Cl14 3.170(5) .
Sb13 O19 1.975(10) .
Sb13 O23 2.020(10) .
Sb13 O20 2.027(9) .
Sb13 O26 2.529(16) 6_567
Sb13 Cl16 3.133(5) .
Sb13 Pr5 3.7196(14) 6_567
Sb14 O23 1.968(10) .
Sb14 O22 1.983(10) .
Sb14 O19 1.988(10) 6_567
Sb14 Cl16 3.106(5) .
Sb14 Pr5 3.6680(14) 3
Sb15 O20 1.971(10) .
Sb15 O22 1.992(10) .
Sb15 O21 2.007(6) .
Sb15 Cl16 3.140(5) .
Sb15 Pr5 3.6907(14) 3
Fe1 N5 1.939(15) .
Fe1 N4 1.949(15) .
Fe1 N6 1.966(14) .
Fe1 N3 1.974(14) .
Fe1 N1 1.974(13) .
Fe1 N2 1.983(14) .
Fe2 N11 1.945(13) .
Fe2 N9 1.953(13) .
Fe2 N7 1.955(13) .
Fe2 N12 1.954(13) .
Fe2 N8 1.968(14) .
Fe2 N10 1.970(13) .
Fe3 N15 1.955(13) 3_655
Fe3 N15 1.955(13) .
Fe3 N13 1.988(15) 3_655
Fe3 N13 1.988(15) .
Fe3 N14 1.991(12) 3_655
Fe3 N14 1.991(12) .
Cl11 Pr5 2.9429(10) 3
Cl11 Pr5 2.9429(10) 8_657
Cl11 Pr5 2.9429(10) 6_567
S1 C17 1.718(17) .
S1 C14 1.736(16) .
S2 C11 1.703(18) .
S2 C8 1.711(17) .
S3 C5 1.68(2) .
S3 C2 1.70(2) .
O19 Sb14 1.988(10) 8_657
O19 Pr5 2.750(11) 6_567
O21 Sb15 2.007(6) 3
O21 Pr5 2.684(6) 3
O22 Pr5 2.470(10) 3
O23 Pr5 2.513(10) 6_567
O24 C1 1.204(9) .
O25 C1 1.266(9) .
O26 C6 1.249(9) .
O26 Sb13 2.529(16) 8_657
O27 C6 1.196(9) .
O28 C7 1.204(9) .
O29 C7 1.248(9) .
O30 C12 1.205(9) .
O31 C12 1.248(9) .
O32 C13 1.247(18) .
O33 C13 1.25(2) .
O34 C18 1.257(9) .
O34 Pr2 2.346(11) 2_645
O35 C18 1.216(9) .
N1 C19 1.356(19) .
N1 C30 1.40(2) .
N2 C28 1.353(19) .
N2 C29 1.37(2) .
N3 C43 1.29(2) .
N3 C54 1.33(2) .
N4 C52 1.34(2) .
N4 C53 1.37(2) .
N5 C31 1.34(2) .
N5 C42 1.36(2) .
N6 C40 1.33(2) .
N6 C41 1.37(2) .
N7 C76 1.326(19) .
N7 C77 1.41(2) .
N8 C67 1.31(2) .
N8 C78 1.367(19) .
N9 C89 1.35(2) .
N9 C88 1.354(19) .
N10 C90 1.35(2) .
N10 C79 1.352(19) .
N11 C65 1.32(2) .
N11 C64 1.32(2) .
N12 C55 1.34(2) .
N12 C66 1.36(2) .
N13 C91 1.289(19) .
N13 C102 1.34(2) .
N14 C101 1.32(2) .
N14 C100 1.33(2) .
N15 C107 1.34(2) .
N15 C103 1.36(2) .
C1 C2 1.42(2) .
C2 C3 1.36(3) .
C3 C4 1.32(3) .
C3 H3A 0.9300 .
C4 C5 1.38(3) .
C4 H4A 0.9300 .
C5 C6 1.41(2) .
C7 C8 1.51(2) .
C8 C9 1.41(2) .
C9 C10 1.40(2) .
C9 H9A 0.9300 .
C10 C11 1.35(2) .
C10 H10A 0.9300 .
C11 C12 1.46(2) .
C13 C14 1.45(2) .
C14 C15 1.35(2) .
C15 C16 1.41(2) .
C15 H15A 0.9300 .
C16 C17 1.35(2) .
C16 H16A 0.9300 .
C17 C18 1.49(2) .
C19 C20 1.43(3) .
C19 H19A 0.9300 .
C20 C21 1.33(3) .
C20 H20A 0.9300 .
C21 C22 1.38(3) .
C21 H21A 0.9300 .
C22 C23 1.38(3) .
C22 C30 1.41(3) .
C23 C24 1.31(3) .
C23 H23A 0.9300 .
C24 C25 1.47(3) .
C24 H24A 0.9300 .
C25 C29 1.37(2) .
C25 C26 1.47(3) .
C26 C27 1.40(3) .
C26 H26A 0.9300 .
C27 C28 1.35(3) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
C29 C30 1.39(2) .
C31 C32 1.39(3) .
C31 H31A 0.9300 .
C32 C33 1.37(3) .
C32 H32A 0.9300 .
C33 C34 1.42(3) .
C33 H33A 0.9300 .
C34 C35 1.39(3) .
C34 C42 1.40(3) .
C35 C36 1.28(3) .
C35 H35A 0.9300 .
C36 C37 1.50(3) .
C36 H36A 0.9300 .
C37 C41 1.37(3) .
C37 C38 1.38(3) .
C38 C39 1.35(3) .
C38 H38A 0.9300 .
C39 C40 1.40(3) .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
C41 C42 1.41(2) .
C43 C44 1.45(3) .
C43 H43A 0.9300 .
C44 C45 1.38(3) .
C44 H44A 0.9300 .
C45 C46 1.40(3) .
C45 H45A 0.9300 .
C46 C54 1.34(3) .
C46 C47 1.44(3) .
C47 C48 1.24(3) .
C47 H47A 0.9300 .
C48 C49 1.40(3) .
C48 H48A 0.9300 .
C49 C53 1.36(3) .
C49 C50 1.43(3) .
C50 C51 1.36(3) .
C50 H50A 0.9300 .
C51 C52 1.34(2) .
C51 H51A 0.9300 .
C52 H52A 0.9300 .
C53 C54 1.39(2) .
C55 C56 1.38(3) .
C55 H55A 0.9300 .
C56 C57 1.36(3) .
C56 H56A 0.9300 .
C57 C58 1.44(3) .
C57 H57A 0.9300 .
C58 C66 1.33(2) .
C58 C59 1.47(3) .
C59 C60 1.36(3) .
C59 H59A 0.9300 .
C60 C61 1.44(3) .
C60 H60A 0.9300 .
C61 C62 1.34(3) .
C61 C65 1.37(2) .
C62 C63 1.35(3) .
C62 H62A 0.9300 .
C63 C64 1.38(2) .
C63 H63A 0.9300 .
C64 H64A 0.9300 .
C65 C66 1.45(2) .
C67 C68 1.45(2) .
C67 H67A 0.9300 .
C68 C69 1.36(2) .
C68 H68A 0.9300 .
C69 C70 1.40(3) .
C69 H69A 0.9300 .
C70 C78 1.38(2) .
C70 C71 1.50(3) .
C71 C72 1.28(3) .
C71 H71A 0.9300 .
C72 C73 1.42(3) .
C72 H72A 0.9300 .
C73 C74 1.36(3) .
C73 C77 1.42(2) .
C74 C75 1.39(3) .
C74 H74A 0.9300 .
C75 C76 1.41(2) .
C75 H75A 0.9300 .
C76 H76A 0.9300 .
C77 C78 1.39(2) .
C79 C80 1.40(2) .
C79 H79A 0.9300 .
C80 C81 1.36(3) .
C80 H80A 0.9300 .
C81 C82 1.41(3) .
C81 H81A 0.9300 .
C82 C90 1.36(2) .
C82 C83 1.49(3) .
C83 C84 1.29(3) .
C83 H83A 0.9300 .
C84 C85 1.40(2) .
C84 H84A 0.9300 .
C85 C89 1.35(2) .
C85 C86 1.42(2) .
C86 C87 1.34(2) .
C86 H86A 0.9300 .
C87 C88 1.42(2) .
C87 H87A 0.9300 .
C88 H88A 0.9300 .
C89 C90 1.41(2) .
C91 C92 1.39(2) .
C91 H91A 0.9300 .
C92 C93 1.37(2) .
C92 H92A 0.9300 .
C93 C94 1.39(3) .
C93 H93A 0.9300 .
C94 C102 1.43(3) .
C94 C95 1.46(3) .
C95 C96 1.35(3) .
C95 H95A 0.9300 .
C96 C97 1.40(3) .
C96 H96A 0.9300 .
C97 C98 1.39(3) .
C97 C101 1.45(2) .
C98 C99 1.34(3) .
C98 H98A 0.9300 .
C99 C100 1.37(2) .
C99 H99A 0.9300 .
C100 H10B 0.9300 .
C101 C102 1.45(3) .
C103 C104 1.41(2) .
C103 H10C 0.9300 .
C104 C105 1.40(3) .
C104 H10E 0.9300 .
C105 C106 1.40(3) .
C105 H10F 0.9300 .
C106 C107 1.42(2) .
C106 C108 1.44(3) .
C107 C107 1.41(4) 3_655
C108 C108 1.31(4) 3_655
C108 H10D 0.9300 .
N16 C109 1.3900 .
N16 C113 1.3900 .
N16 H16B 0.8600 .
C109 C110 1.3900 .
C109 C114 1.555(10) .
C110 C111 1.3900 .
C110 H11A 0.9300 .
C111 C112 1.3900 .
C111 H11B 0.9300 .
C112 C113 1.3900 .
C112 H11C 0.9300 .
C113 H11D 0.9300 .
C114 H11E 0.9600 .
C114 H11F 0.9600 .
C114 H11G 0.9600 .
N17 C115 1.3900 .
N17 C119 1.3900 .
N17 H17A 0.8600 .
C115 C116 1.3900 .
C115 C120 1.524(6) .
C116 C117 1.3900 .
C116 H11H 0.9300 .
C117 C118 1.3900 .
C117 H11I 0.9300 .
C118 C119 1.3900 .
C118 H11J 0.9300 .
C119 H11K 0.9300 .
C120 H12A 0.9600 .
C120 H12B 0.9600 .
C120 H12C 0.9600 .
O36 H36B 0.8201 .
O36 H36C 0.8199 .
