#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:31:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180014 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/08/7030866.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_7030866
loop_
_publ_author_name
'Zou, Guo-Dong'
'Wang, Ze-Ping'
'Song, Ying'
'Hu, Bing'
'Huang, Xiao-Ying'
_publ_section_title
;
 Syntheses, structures and photocatalytic properties of five new
 praseodymium-antimony oxochlorides: from discrete clusters to 3D
 inorganic-organic hybrid racemic compounds.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10064
_journal_page_last               10073
_journal_paper_doi               10.1039/c4dt00771a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'2(C6 H8 N), 4(C36 H24 Fe N6 2+), C42 H23 Cl27 O53 Pr8 Sb24, 42(H2 O)'
_chemical_formula_sum            'C198 H219 Cl27 Fe4 N26 O95 Pr8 Sb24'
_chemical_formula_weight         9712.81
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 94.997(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9710(3)
_cell_length_b                   22.2647(3)
_cell_length_c                   59.8560(10)
_cell_measurement_reflns_used    36258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.1740
_cell_measurement_theta_min      2.7290
_cell_volume                     26513.7(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            102603
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         3.116
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    35.022
_exptl_absorpt_correction_T_max  0.377
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.433
_exptl_crystal_description       strip
_exptl_crystal_F_000             18432
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.218
_refine_diff_density_min         -2.114
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3575
_refine_ls_number_reflns         47892
_refine_ls_number_restraints     5032
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0732P)²+806.5845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39062
_reflns_number_total             47892
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt00771a2.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
'Adding full bibliography for 7030865--7030869.cif.'
_cod_database_code               7030866
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Pr1 Pr 0.47023(5) 0.88670(5) 0.41738(2) 0.0440(2) Uani 1 1 d . . . . .
Pr2 Pr 0.58785(6) 0.98925(5) 0.36078(2) 0.0538(3) Uani 1 1 d . . . . .
Pr3 Pr 0.54544(5) 0.77724(5) 0.35393(2) 0.0462(2) Uani 1 1 d . . . . .
Pr4 Pr 0.70356(5) 0.85339(5) 0.41159(2) 0.0460(2) Uani 1 1 d . . . . .
Pr5 Pr 1.03000(4) 0.49247(4) 0.40163(2) 0.03350(19) Uani 1 1 d . . . . .
Pr6 Pr 1.00242(4) 0.35789(4) 0.33899(2) 0.03288(19) Uani 1 1 d . . . . .
Pr7 Pr 1.20993(4) 0.35851(4) 0.38844(2) 0.0351(2) Uani 1 1 d . . . . .
Pr8 Pr 1.00712(5) 0.28155(4) 0.41483(2) 0.0412(2) Uani 1 1 d . . . . .
Sb1 Sb 0.40610(6) 0.98722(6) 0.37081(3) 0.0602(4) Uani 1 1 d . . . . .
Sb2 Sb 0.46334(7) 0.90620(6) 0.32376(2) 0.0556(3) Uani 1 1 d . . . . .
Sb3 Sb 0.37615(6) 0.82683(6) 0.36543(2) 0.0524(3) Uani 1 1 d . . . . .
Sb4 Sb 0.52833(7) 1.04393(6) 0.41422(3) 0.0589(3) Uani 1 1 d . . . . .
Sb5 Sb 0.70542(7) 1.01875(6) 0.41065(3) 0.0600(4) Uani 1 1 d . . . . .
Sb6 Sb 0.61794(7) 0.93881(6) 0.45270(2) 0.0531(3) Uani 1 1 d . . . . .
Sb7 Sb 0.59073(5) 0.77881(5) 0.44780(2) 0.0413(2) Uani 1 1 d . . . . .
Sb8 Sb 0.46527(5) 0.72538(5) 0.40486(2) 0.0397(2) Uani 1 1 d . . . . .
Sb9 Sb 0.64262(5) 0.69806(5) 0.40021(2) 0.0409(2) Uani 1 1 d . . . . .
Sb10 Sb 0.76327(6) 0.93600(7) 0.36315(2) 0.0569(3) Uani 1 1 d . . . . .
Sb11 Sb 0.73297(6) 0.77631(6) 0.35829(2) 0.0572(3) Uani 1 1 d . . . . .
Sb12 Sb 0.64136(7) 0.87868(6) 0.31980(2) 0.0573(3) Uani 1 1 d . . . . .
Sb13 Sb 1.03526(5) 0.52064(4) 0.34124(2) 0.0319(2) Uani 1 1 d . . . . .
Sb14 Sb 1.18975(5) 0.52014(5) 0.37841(2) 0.0343(2) Uani 1 1 d . . . . .
Sb15 Sb 1.17046(5) 0.41829(5) 0.33080(2) 0.0337(2) Uani 1 1 d . . . . .
Sb16 Sb 1.18891(5) 0.46448(5) 0.43549(2) 0.0390(2) Uani 1 1 d . . . . .
Sb17 Sb 1.03797(6) 0.40584(5) 0.45634(2) 0.0412(2) Uani 1 1 d . . . . .
Sb18 Sb 1.17403(6) 0.30582(5) 0.44523(2) 0.0452(3) Uani 1 1 d . . . . .
Sb19 Sb 1.15559(6) 0.19984(5) 0.39699(2) 0.0441(3) Uani 1 1 d . . . . .
Sb20 Sb 1.15079(5) 0.25767(5) 0.34055(2) 0.0343(2) Uani 1 1 d . . . . .
Sb21 Sb 0.99893(5) 0.20172(5) 0.36108(2) 0.0368(2) Uani 1 1 d . . . . .
Sb22 Sb 0.88236(5) 0.46079(5) 0.36164(2) 0.0369(2) Uani 1 1 d . . . . .
Sb23 Sb 0.88375(5) 0.40591(5) 0.41844(2) 0.0401(2) Uani 1 1 d . . . . .
Sb24 Sb 0.86232(5) 0.30232(5) 0.37224(2) 0.0385(2) Uani 1 1 d . . . . .
Fe1 Fe 1.14004(18) 0.66013(14) 0.25352(5) 0.0534(8) Uani 1 1 d . . . . .
Fe2 Fe 1.06225(14) 0.90942(13) 0.33749(5) 0.0438(6) Uani 1 1 d . . . . .
Fe3 Fe 1.31888(12) 0.54277(11) 0.52208(4) 0.0362(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5769(2) 0.8764(2) 0.38547(8) 0.0474(10) Uani 1 1 d . . . . .
Cl2 Cl 0.3828(3) 0.9940(3) 0.42285(11) 0.0747(15) Uani 1 1 d . . . . .
Cl3 Cl 0.7045(3) 1.0711(3) 0.35968(11) 0.0696(14) Uani 1 1 d . . . . .
Cl4 Cl 0.5693(3) 1.0089(3) 0.31288(12) 0.0854(19) Uani 1 1 d . . . . .
Cl5 Cl 0.5082(5) 1.0956(4) 0.3638(2) 0.132(4) Uani 1 1 d . . . . .
Cl6 Cl 0.4223(3) 0.7027(2) 0.35110(9) 0.0701(15) Uani 1 1 d . . . . .
Cl7 Cl 0.5239(3) 0.7828(3) 0.30435(9) 0.0715(15) Uani 1 1 d . . . . .
Cl8 Cl 0.6242(7) 0.6690(5) 0.3485(2) 0.068(3) Uani 0.5 1 d . . P A 1
O8A O 0.5766(16) 0.6812(15) 0.3403(5) 0.065(8) Uani 0.5 1 d . . P A 2
Cl9 Cl 0.7285(2) 0.8405(2) 0.46133(8) 0.0548(11) Uani 1 1 d . . . . .
Cl10 Cl 0.7961(2) 0.7511(2) 0.40789(9) 0.0592(13) Uani 1 1 d . . . . .
Cl11 Cl 0.5632(2) 0.64979(18) 0.43687(7) 0.0408(9) Uani 1 1 d . . . . .
Cl12 Cl 0.6425(3) 1.0792(3) 0.44761(12) 0.0806(18) Uani 1 1 d . . . . .
Cl13 Cl 0.3201(2) 0.9275(3) 0.33245(11) 0.0717(16) Uani 1 1 d . . . . .
Cl14 Cl 0.7968(3) 0.8573(3) 0.32486(11) 0.0779(17) Uani 1 1 d . . . . .
Cl15 Cl 1.06193(17) 0.37039(17) 0.38603(6) 0.0333(7) Uani 1 1 d . . . . .
Cl16 Cl 1.1243(2) 0.58965(18) 0.41662(6) 0.0413(9) Uani 1 1 d . . . . .
Cl17 Cl 0.9542(2) 0.5894(2) 0.37602(8) 0.0536(11) Uani 1 1 d . . . . .
Cl18 Cl 0.9039(2) 0.2643(2) 0.32282(8) 0.0466(10) Uani 1 1 d . . . . .
Cl19 Cl 1.0585(3) 0.3307(2) 0.29725(7) 0.0511(10) Uani 1 1 d . . . . .
Cl20 Cl 0.9230(2) 0.44632(19) 0.31049(7) 0.0422(9) Uani 1 1 d . . . . .
Cl21 Cl 1.3155(2) 0.4463(2) 0.40168(8) 0.0532(11) Uani 1 1 d . . . . .
Cl22 Cl 1.2889(2) 0.3353(3) 0.34895(10) 0.0643(13) Uani 1 1 d . . . . .
Cl24 Cl 1.0841(5) 0.1873(3) 0.44205(11) 0.105(3) Uani 1 1 d . . . . .
Cl25 Cl 1.1229(2) 0.13010(18) 0.35232(7) 0.0455(9) Uani 1 1 d . . . . .
Cl26 Cl 0.7693(2) 0.4010(2) 0.38344(8) 0.0561(12) Uani 1 1 d . . . . .
Cl27 Cl 1.1761(2) 0.4061(2) 0.47858(7) 0.0482(10) Uani 1 1 d . . . . .
Cl28 Cl 1.16997(19) 0.55830(19) 0.32831(7) 0.0399(8) Uani 1 1 d . . . . .
O1 O 0.5419(7) 0.9715(6) 0.4330(2) 0.053(3) Uani 1 1 d . . . . .
O2 O 0.4908(8) 0.9860(8) 0.3910(3) 0.076(5) Uani 1 1 d . . . . .
O3 O 0.3949(7) 0.9036(6) 0.3817(3) 0.058(4) Uani 1 1 d . . . . .
O4 O 0.4528(6) 0.7997(6) 0.3863(2) 0.049(3) Uani 1 1 d . . . . .
O5 O 0.5038(5) 0.7810(5) 0.42861(19) 0.038(3) Uani 1 1 d . . . . .
O6 O 0.5945(7) 0.8638(5) 0.4357(2) 0.050(3) Uani 1 1 d . . . . .
O7 O 0.6114(7) 1.0325(6) 0.3984(2) 0.056(3) Uani 1 1 d . . . . .
O8 O 0.4688(6) 0.9650(6) 0.3482(2) 0.058(4) Uani 1 1 d . . . . .
O9 O 0.4450(6) 0.8391(6) 0.3441(2) 0.051(3) Uani 1 1 d . . . . .
O10 O 0.5476(5) 0.7173(5) 0.3893(2) 0.042(3) Uani 1 1 d . . . . .
O11 O 0.6465(6) 0.7640(5) 0.42258(19) 0.042(3) Uani 1 1 d . . . . .
O12 O 0.6806(6) 0.9501(6) 0.4298(2) 0.053(3) Uani 1 1 d . . . . .
O13 O 0.7030(6) 0.9555(6) 0.3869(2) 0.054(3) Uani 1 1 d . . . . .
O14 O 0.5582(7) 0.8873(6) 0.3358(2) 0.055(3) Uani 1 1 d . . . . .
O15 O 0.6609(7) 0.7635(7) 0.3788(3) 0.065(4) Uani 1 1 d . . . . .
O16 O 0.6543(7) 0.8062(7) 0.3392(2) 0.060(4) Uani 1 1 d . . . . .
O17 O 0.7490(6) 0.8542(7) 0.3746(2) 0.061(4) Uani 1 1 d . . . . .
O18 O 0.6783(6) 0.9357(7) 0.3432(2) 0.057(4) Uani 1 1 d . . . . .
O19 O 0.9827(5) 0.4647(5) 0.35870(19) 0.038(2) Uani 1 1 d . . . . .
O20 O 0.9123(6) 0.4573(5) 0.39417(18) 0.036(2) Uani 1 1 d . . . . .
O21 O 0.9802(6) 0.3961(6) 0.42739(18) 0.045(3) Uani 1 1 d . . . . .
O22 O 1.0908(6) 0.4593(5) 0.43697(18) 0.038(2) Uani 1 1 d . . . . .
O23 O 1.1626(5) 0.4653(5) 0.40200(17) 0.034(2) Uani 1 1 d . . . . .
O24 O 1.0910(5) 0.5246(5) 0.37008(16) 0.034(2) Uani 1 1 d . . . . .
O25 O 0.8986(5) 0.3731(5) 0.3567(2) 0.042(3) Uani 1 1 d . . . . .
O26 O 0.8954(5) 0.3281(6) 0.40290(18) 0.040(3) Uani 1 1 d . . . . .
O27 O 1.0802(6) 0.3300(5) 0.44448(19) 0.046(3) Uani 1 1 d . . . . .
O28 O 1.2045(6) 0.3782(5) 0.42912(18) 0.040(3) Uani 1 1 d . . . . .
O29 O 1.1992(5) 0.4436(6) 0.36161(18) 0.040(3) Uani 1 1 d . . . . .
O30 O 1.0750(5) 0.4442(4) 0.33199(17) 0.030(2) Uani 1 1 d . . . . .
O31 O 0.9582(6) 0.2746(6) 0.3724(3) 0.057(4) Uani 1 1 d . . . . .
O32 O 1.1518(7) 0.2775(6) 0.41359(18) 0.054(3) Uani 1 1 d . . . . .
O33 O 1.1354(5) 0.3451(5) 0.3453(2) 0.037(2) Uani 1 1 d . . . . .
O34 O 1.0526(5) 0.2578(5) 0.34481(18) 0.037(2) Uani 1 1 d . . . . .
O35 O 1.1790(5) 0.2566(4) 0.37314(17) 0.033(2) Uani 1 1 d . . . . .
O36 O 1.0564(6) 0.2121(5) 0.38957(18) 0.039(3) Uani 1 1 d . . . . .
O37 O 0.4639(8) 0.8880(7) 0.4575(3) 0.064(4) Uani 1 1 d . . . . .
O38 O 0.5478(8) 0.8540(10) 0.4805(3) 0.091(6) Uani 1 1 d . . . . .
O39 O 0.4274(6) 0.7367(6) 0.5378(2) 0.056(3) Uani 1 1 d . . . . .
O41 O 0.7081(12) 0.8025(8) 0.5911(5) 0.153(13) Uani 1 1 d . . . . .
O42 O 0.7056(7) 0.7047(6) 0.5942(3) 0.062(4) Uani 1 1 d . . . . .
O45 O 0.8755(8) 0.9452(10) 0.3981(4) 0.112(8) Uani 1 1 d . . . . .
O46 O 0.8052(7) 0.9036(7) 0.4184(3) 0.081(6) Uani 1 1 d . . . . .
O47 O 0.9423(7) 0.7828(5) 0.4768(2) 0.053(3) Uani 1 1 d . . . . .
O48 O 1.0936(6) 0.9248(8) 0.4494(3) 0.081(5) Uani 1 1 d . . . . .
O49 O 1.3705(6) 0.8319(8) 0.4224(3) 0.078(5) Uani 1 1 d . . . . .
O50 O 1.3072(8) 0.7696(8) 0.4014(4) 0.086(5) Uani 1 1 d . . . . .
O51 O 0.9650(7) 0.5315(6) 0.4288(2) 0.051(3) Uani 1 1 d . . . . .
O52 O 0.9521(12) 0.4996(7) 0.4631(3) 0.099(7) Uani 1 1 d . . . . .
N1 N 1.0765(8) 0.6729(7) 0.2759(3) 0.051(4) Uani 1 1 d . . . . .
N2 N 1.0576(11) 0.6549(8) 0.2334(3) 0.067(6) Uani 1 1 d . . . . .
N3 N 1.1542(8) 0.7454(7) 0.2473(2) 0.050(4) Uani 1 1 d . . . . .
N4 N 1.2232(9) 0.6720(7) 0.2740(2) 0.050(4) Uani 1 1 d . . . . .
N5 N 1.1378(10) 0.5715(7) 0.2590(3) 0.060(5) Uani 1 1 d . . . . .
N6 N 1.1970(11) 0.6370(8) 0.2296(3) 0.070(5) Uani 1 1 d . . . . .
N7 N 0.9962(8) 0.9718(7) 0.3442(3) 0.050(4) Uani 1 1 d . . . . .
N8 N 1.1144(8) 0.9438(7) 0.3637(2) 0.050(4) Uani 1 1 d . . . . .
N9 N 1.1062(7) 0.9614(6) 0.3169(3) 0.047(4) Uani 1 1 d . . . . .
N10 N 1.0099(8) 0.8823(7) 0.3095(3) 0.048(4) Uani 1 1 d . . . . .
N11 N 1.0208(7) 0.8507(7) 0.3568(3) 0.045(3) Uani 1 1 d . . . . .
N12 N 1.1276(7) 0.8447(7) 0.3354(3) 0.044(3) Uani 1 1 d . . . . .
N13 N 1.3579(7) 0.5994(7) 0.5011(3) 0.044(3) Uani 1 1 d . . . . .
N14 N 1.2348(7) 0.5636(6) 0.5045(2) 0.040(3) Uani 1 1 d . . . . .
N15 N 1.3096(7) 0.6085(6) 0.5440(2) 0.039(3) Uani 1 1 d . . . . .
N16 N 1.4052(6) 0.5283(6) 0.5402(3) 0.038(3) Uani 1 1 d . . . . .
N17 N 1.2763(6) 0.4836(6) 0.5411(2) 0.034(3) Uani 1 1 d . . . . .
N18 N 1.3306(7) 0.4713(6) 0.5031(2) 0.040(3) Uani 1 1 d . . . . .
C1 C 0.4851(12) 0.8626(11) 0.4745(4) 0.063(6) Uani 1 1 d . . . . .
C2 C 0.4370(9) 0.8375(10) 0.4896(3) 0.052(5) Uani 1 1 d . . . . .
C3 C 0.4587(9) 0.7987(8) 0.5073(3) 0.047(4) Uani 1 1 d . . . . .
H3 H 0.5047 0.7879 0.5101 0.056 Uiso 1 1 calc R U . . .
C4 C 0.4106(8) 0.7765(10) 0.5205(3) 0.049(5) Uani 1 1 d . . . . .
C5 C 0.3438(9) 0.7910(10) 0.5166(3) 0.053(5) Uani 1 1 d . . . . .
H5 H 0.3117 0.7737 0.5255 0.064 Uiso 1 1 calc R U . . .
C6 C 0.3236(8) 0.8309(11) 0.4996(4) 0.065(6) Uani 1 1 d D . . . .
C7 C 0.3702(10) 0.8524(10) 0.4854(3) 0.059(5) Uani 1 1 d . . . . .
H7 H 0.3559 0.8770 0.4730 0.070 Uiso 1 1 calc R U . . .
C8 C 0.4883(10) 0.7420(9) 0.5503(3) 0.056(5) Uani 1 1 d . . . . .
C9 C 0.5277(9) 0.6929(8) 0.5537(3) 0.045(4) Uani 1 1 d . . . . .
H9 H 0.5136 0.6559 0.5469 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5884(9) 0.6957(9) 0.5669(3) 0.049(5) Uani 1 1 d . . . . .
H10 H 0.6144 0.6604 0.5700 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6102(10) 0.7506(10) 0.5753(3) 0.058(5) Uani 1 1 d . . . . .
C12 C 0.5698(15) 0.7994(13) 0.5722(6) 0.127(15) Uani 1 1 d . . . . .
H12 H 0.5831 0.8365 0.5792 0.153 Uiso 1 1 calc R U . . .
C13 C 0.5100(14) 0.7959(11) 0.5592(5) 0.106(12) Uani 1 1 d . . . . .
H13 H 0.4836 0.8310 0.5563 0.127 Uiso 1 1 calc R U . . .
C14 C 0.6789(13) 0.7516(13) 0.5888(5) 0.083(8) Uani 1 1 d . . . . .
C22 C 0.8600(9) 0.9167(10) 0.4149(5) 0.070(7) Uani 1 1 d . . . . .
C23 C 0.9178(10) 0.8937(10) 0.4313(4) 0.063(6) Uani 1 1 d . . . . .
C24 C 0.9051(9) 0.8497(8) 0.4468(4) 0.052(5) Uani 1 1 d . . . . .
H24 H 0.8612 0.8333 0.4469 0.062 Uiso 1 1 calc R U . . .
C25 C 0.9541(10) 0.8304(10) 0.4617(4) 0.059(6) Uani 1 1 d . . . . .
C26 C 1.0186(11) 0.8526(10) 0.4634(5) 0.072(7) Uani 1 1 d . . . . .
H26 H 1.0524 0.8387 0.4743 0.086 Uiso 1 1 calc R U . . .
C27 C 1.0301(9) 0.8974(10) 0.4478(5) 0.074(8) Uani 1 1 d . . . . .
C28 C 0.9820(9) 0.9194(9) 0.4318(4) 0.065(6) Uani 1 1 d . . . . .
H28 H 0.9921 0.9503 0.4217 0.078 Uiso 1 1 calc R U . . .
C29 C 0.9448(9) 0.7245(8) 0.4688(3) 0.043(4) Uani 1 1 d . . . . .
C30 C 0.9331(10) 0.6805(8) 0.4840(3) 0.048(4) Uani 1 1 d . . . . .
H30 H 0.9235 0.6906 0.4988 0.058 Uiso 1 1 calc R U . . .
C31 C 0.9355(10) 0.6203(8) 0.4772(3) 0.049(4) Uani 1 1 d . . . . .
H31 H 0.9274 0.5894 0.4876 0.058 Uiso 1 1 calc R U . . .
C32 C 0.9494(8) 0.6054(7) 0.4559(3) 0.038(4) Uani 1 1 d . . . . .
C33 C 0.9631(8) 0.6502(9) 0.4411(3) 0.045(4) Uani 1 1 d . . . . .
H33 H 0.9740 0.6401 0.4265 0.054 Uiso 1 1 calc R U . . .
C34 C 0.9613(9) 0.7091(8) 0.4474(3) 0.046(4) Uani 1 1 d . . . . .
H34 H 0.9713 0.7396 0.4371 0.055 Uiso 1 1 calc R U . . .
C35 C 0.9561(9) 0.5395(8) 0.4488(3) 0.044(4) Uani 1 1 d . . . . .
C36 C 1.1446(11) 0.8922(11) 0.4404(4) 0.071(7) Uani 1 1 d . . . . .
C37 C 1.1343(9) 0.8435(10) 0.4260(5) 0.071(7) Uani 1 1 d . . . . .
H37 H 1.0903 0.8289 0.4218 0.085 Uiso 1 1 calc R U . . .
C38 C 1.1888(10) 0.8174(10) 0.4181(4) 0.064(6) Uani 1 1 d . . . . .
H38 H 1.1823 0.7844 0.4081 0.077 Uiso 1 1 calc R U . . .
C39 C 1.2540(9) 0.8374(10) 0.4241(4) 0.058(6) Uani 1 1 d . . . . .
C40 C 1.2628(9) 0.8854(13) 0.4377(4) 0.072(8) Uani 1 1 d . . . . .
H40 H 1.3067 0.9005 0.4416 0.087 Uiso 1 1 calc R U . . .
C41 C 1.2091(10) 0.9120(12) 0.4459(4) 0.072(7) Uani 1 1 d . . . . .
H41 H 1.2162 0.9453 0.4558 0.087 Uiso 1 1 calc DR U . . .
C42 C 1.3152(11) 0.8121(10) 0.4154(5) 0.066(6) Uani 1 1 d . . . . .
C43 C 1.0865(10) 0.6807(8) 0.2986(3) 0.049(4) Uani 1 1 d . . . . .
H43 H 1.1313 0.6851 0.3050 0.058 Uiso 1 1 calc R U . . .
C44 C 1.0354(11) 0.6824(10) 0.3127(4) 0.059(5) Uani 1 1 d . . . . .
H44 H 1.0451 0.6863 0.3284 0.071 Uiso 1 1 calc R U . . .
C45 C 0.9716(12) 0.6786(9) 0.3035(5) 0.070(7) Uani 1 1 d . . . . .
H45 H 0.9359 0.6794 0.3130 0.084 Uiso 1 1 calc R U . . .
C46 C 0.9567(12) 0.6734(10) 0.2802(4) 0.070(7) Uani 1 1 d . . . . .
C47 C 0.8910(13) 0.6716(13) 0.2695(5) 0.090(9) Uani 1 1 d . . . . .
H47 H 0.8532 0.6737 0.2781 0.108 Uiso 1 1 calc R U . . .
C48 C 0.8822(13) 0.6666(11) 0.2460(5) 0.083(7) Uani 1 1 d . U . . .
H48 H 0.8381 0.6687 0.2386 0.100 Uiso 1 1 calc R U . . .
C49 C 0.9365(14) 0.6587(10) 0.2331(5) 0.080(7) Uani 1 1 d . U . . .
C50 C 0.9312(15) 0.6487(11) 0.2098(5) 0.081(8) Uani 1 1 d . . . . .
H50 H 0.8882 0.6485 0.2016 0.097 Uiso 1 1 calc R U . . .
C51 C 0.9863(17) 0.6394(13) 0.1991(4) 0.089(10) Uani 1 1 d . . . . .
H51 H 0.9822 0.6309 0.1835 0.107 Uiso 1 1 calc R U . . .
C52 C 1.0504(16) 0.6420(10) 0.2109(3) 0.082(9) Uani 1 1 d . . . . .
H52 H 1.0892 0.6347 0.2032 0.099 Uiso 1 1 calc R U . . .
C53 C 1.0006(13) 0.6610(9) 0.2441(4) 0.063(6) Uani 1 1 d . . . . .
C54 C 1.0111(11) 0.6697(9) 0.2673(4) 0.058(5) Uani 1 1 d . . . . .
C55 C 1.1137(11) 0.7838(9) 0.2344(3) 0.056(5) Uani 1 1 d . . . . .
H55 H 1.0702 0.7709 0.2286 0.068 Uiso 1 1 calc R U . . .
C56 C 1.1351(12) 0.8409(8) 0.2295(4) 0.061(6) Uani 1 1 d . . . . .
H56 H 1.1078 0.8654 0.2194 0.073 Uiso 1 1 calc R U . . .
C57 C 1.1962(13) 0.8631(9) 0.2391(4) 0.066(6) Uani 1 1 d . . . . .
H57 H 1.2102 0.9028 0.2361 0.079 Uiso 1 1 calc R U . . .
C58 C 1.2373(13) 0.8243(9) 0.2536(3) 0.062(6) Uani 1 1 d . . . . .
C59 C 1.3005(13) 0.8439(11) 0.2640(4) 0.071(7) Uani 1 1 d . . . . .
H59 H 1.3163 0.8836 0.2619 0.086 Uiso 1 1 calc R U . . .
C60 C 1.3375(14) 0.8032(10) 0.2770(4) 0.071(7) Uani 1 1 d . . . . .
H60 H 1.3806 0.8151 0.2834 0.086 Uiso 1 1 calc R U . . .
C61 C 1.3153(12) 0.7445(12) 0.2814(4) 0.067(6) Uani 1 1 d . . . . .
C62 C 1.3471(13) 0.7030(12) 0.2957(4) 0.080(8) Uani 1 1 d . . . . .
H62 H 1.3901 0.7118 0.3031 0.096 Uiso 1 1 calc R U . . .
C63 C 1.3181(13) 0.6514(10) 0.2994(4) 0.072(7) Uani 1 1 d . . . . .
H63 H 1.3396 0.6244 0.3099 0.086 Uiso 1 1 calc R U . . .
C64 C 1.2571(11) 0.6352(10) 0.2882(3) 0.058(5) Uani 1 1 d . . . . .
H64 H 1.2390 0.5967 0.2909 0.070 Uiso 1 1 calc R U . . .
C65 C 1.2512(11) 0.7270(10) 0.2713(3) 0.056(5) Uani 1 1 d . . . . .
C66 C 1.2130(11) 0.7679(8) 0.2573(3) 0.051(5) Uani 1 1 d . . . . .
C67 C 1.1065(16) 0.5403(13) 0.2742(5) 0.088(3) Uani 1 1 d . U . . .
H67 H 1.0801 0.5610 0.2842 0.105 Uiso 1 1 calc R U . . .
C68 C 1.1122(16) 0.4789(13) 0.2755(5) 0.089(3) Uani 1 1 d . U . . .
H68 H 1.0882 0.4575 0.2860 0.107 Uiso 1 1 calc R U . . .
C69 C 1.1512(16) 0.4486(14) 0.2623(5) 0.091(3) Uani 1 1 d . U . . .
H69 H 1.1575 0.4065 0.2640 0.109 Uiso 1 1 calc R U . . .
C70 C 1.1826(16) 0.4801(13) 0.2458(5) 0.091(3) Uani 1 1 d . U . . .
C71 C 1.2211(16) 0.4530(14) 0.2290(5) 0.094(3) Uani 1 1 d . U . . .
H71 H 1.2318 0.4114 0.2298 0.112 Uiso 1 1 calc R U . . .
C72 C 1.2421(16) 0.4879(14) 0.2121(5) 0.094(3) Uani 1 1 d . U . . .
H72 H 1.2583 0.4689 0.1994 0.113 Uiso 1 1 calc R U . . .
C73 C 1.2401(17) 0.5515(14) 0.2131(5) 0.093(3) Uani 1 1 d . U . . .
C74 C 1.2711(16) 0.5868(14) 0.1973(5) 0.093(3) Uani 1 1 d . U . . .
H74 H 1.2963 0.5688 0.1863 0.112 Uiso 1 1 calc R U . . .
C75 C 1.2634(16) 0.6478(14) 0.1984(5) 0.092(3) Uani 1 1 d . U . . .
H75 H 1.2838 0.6737 0.1884 0.111 Uiso 1 1 calc R U . . .
C76 C 1.2241(16) 0.6709(14) 0.2150(5) 0.091(3) Uani 1 1 d . U . . .
H76 H 1.2172 0.7131 0.2156 0.109 Uiso 1 1 calc R U . . .
C77 C 1.2067(16) 0.5767(13) 0.2289(5) 0.090(3) Uani 1 1 d . U . . .
C78 C 1.1736(16) 0.5416(13) 0.2447(5) 0.090(3) Uani 1 1 d . U . . .
C79 C 0.9390(10) 0.9869(9) 0.3331(4) 0.055(5) Uani 1 1 d . . . . .
H79 H 0.9273 0.9695 0.3188 0.065 Uiso 1 1 calc R U . . .
C80 C 0.8947(11) 1.0281(9) 0.3418(4) 0.064(6) Uani 1 1 d . . . . .
H80 H 0.8529 1.0374 0.3338 0.077 Uiso 1 1 calc R U . . .
C81 C 0.9134(16) 1.0551(11) 0.3625(5) 0.082(8) Uani 1 1 d . . . . .
H81 H 0.8841 1.0830 0.3687 0.099 Uiso 1 1 calc R U . . .
C82 C 0.9744(13) 1.0413(9) 0.3741(4) 0.062(6) Uani 1 1 d . . . . .
C83 C 1.0007(18) 1.0677(11) 0.3951(4) 0.088(9) Uani 1 1 d . . . . .
H83 H 0.9735 1.0949 0.4025 0.105 Uiso 1 1 calc R U . . .
C84 C 1.0621(16) 1.0550(11) 0.4043(4) 0.079(7) Uani 1 1 d . U . . .
H84 H 1.0781 1.0742 0.4179 0.094 Uiso 1 1 calc R U . . .
C85 C 1.1043(14) 1.0132(12) 0.3943(4) 0.074(6) Uani 1 1 d . U . . .
C86 C 1.1715(16) 1.0003(11) 0.4024(4) 0.083(8) Uani 1 1 d . U . . .
H86 H 1.1912 1.0194 0.4156 0.100 Uiso 1 1 calc R U . . .
C87 C 1.2084(14) 0.9591(11) 0.3908(4) 0.076(7) Uani 1 1 d . U . . .
H87 H 1.2536 0.9495 0.3958 0.092 Uiso 1 1 calc R U . . .
C88 C 1.1773(11) 0.9334(10) 0.3722(3) 0.060(6) Uani 1 1 d . . . . .
H88 H 1.2027 0.9053 0.3645 0.072 Uiso 1 1 calc R U . . .
C89 C 1.0781(13) 0.9853(11) 0.3748(3) 0.064(6) Uani 1 1 d . . . . .
C90 C 1.0146(12) 0.9996(8) 0.3642(4) 0.059(5) Uani 1 1 d . . . . .
C91 C 1.1552(9) 1.0013(8) 0.3212(3) 0.049(4) Uani 1 1 d . . . . .
H91 H 1.1710 1.0085 0.3364 0.059 Uiso 1 1 calc R U . . .
C92 C 1.1846(12) 1.0333(9) 0.3044(5) 0.071(7) Uani 1 1 d . . . . .
H92 H 1.2198 1.0612 0.3080 0.085 Uiso 1 1 calc R U . . .
C93 C 1.1599(12) 1.0225(11) 0.2818(4) 0.067(6) Uani 1 1 d . . . . .
H93 H 1.1798 1.0429 0.2701 0.080 Uiso 1 1 calc R U . . .
C94 C 1.1082(11) 0.9833(12) 0.2765(4) 0.068(7) Uani 1 1 d . . . . .
C95 C 1.0780(13) 0.9696(14) 0.2545(4) 0.077(8) Uani 1 1 d . . . . .
H95 H 1.0936 0.9899 0.2420 0.092 Uiso 1 1 calc R U . . .
C96 C 1.0295(14) 0.9300(15) 0.2511(4) 0.080(8) Uani 1 1 d . . . . .
H96 H 1.0108 0.9231 0.2361 0.097 Uiso 1 1 calc R U . . .
C97 C 1.0036(11) 0.8965(13) 0.2690(4) 0.070(7) Uani 1 1 d . . . . .
C98 C 0.9533(13) 0.8532(15) 0.2664(5) 0.087(9) Uani 1 1 d . . . . .
H98 H 0.9345 0.8416 0.2519 0.105 Uiso 1 1 calc R U . . .
C99 C 0.9319(14) 0.8281(10) 0.2851(4) 0.074(7) Uani 1 1 d . . . . .
H99 H 0.8963 0.7997 0.2836 0.088 Uiso 1 1 calc R U . . .
C100 C 0.9611(10) 0.8428(10) 0.3069(4) 0.060(5) Uani 1 1 d . . . . .
H100 H 0.9452 0.8239 0.3196 0.072 Uiso 1 1 calc R U . . .
C101 C 1.0305(10) 0.9101(11) 0.2911(3) 0.058(5) Uani 1 1 d . . . . .
C102 C 1.0835(10) 0.9530(10) 0.2947(3) 0.053(5) Uani 1 1 d . . . . .
C103 C 0.9645(11) 0.8542(10) 0.3670(3) 0.059(5) Uani 1 1 d . . . . .
H103 H 0.9386 0.8900 0.3653 0.070 Uiso 1 1 calc R U . . .
C104 C 0.9410(12) 0.8069(11) 0.3802(4) 0.069(7) Uani 1 1 d . . . . .
H104 H 0.8990 0.8099 0.3864 0.083 Uiso 1 1 calc R U . . .
C105 C 0.9795(13) 0.7581(10) 0.3836(4) 0.068(7) Uani 1 1 d . . . . .
H105 H 0.9655 0.7265 0.3928 0.082 Uiso 1 1 calc R U . . .
C106 C 1.0394(11) 0.7533(9) 0.3739(3) 0.052(5) Uani 1 1 d . . . . .
C107 C 1.0830(14) 0.7012(10) 0.3763(4) 0.074(8) Uani 1 1 d . . . . .
H107 H 1.0707 0.6682 0.3852 0.089 Uiso 1 1 calc R U . . .
C108 C 1.1418(12) 0.6991(10) 0.3661(4) 0.067(6) Uani 1 1 d . . . . .
H108 H 1.1716 0.6662 0.3688 0.080 Uiso 1 1 calc R U . . .
C109 C 1.1586(10) 0.7462(8) 0.3512(4) 0.057(6) Uani 1 1 d . . . . .
C110 C 1.2168(10) 0.7461(10) 0.3394(4) 0.058(5) Uani 1 1 d . . . . .
H110 H 1.2477 0.7136 0.3409 0.070 Uiso 1 1 calc R U . . .
C111 C 1.2274(10) 0.7937(10) 0.3259(4) 0.056(5) Uani 1 1 d . . . . .
H111 H 1.2661 0.7943 0.3177 0.067 Uiso 1 1 calc R U . . .
C112 C 1.1820(9) 0.8418(9) 0.3239(3) 0.052(5) Uani 1 1 d . . . . .
H112 H 1.1902 0.8738 0.3140 0.062 Uiso 1 1 calc R U . . .
C113 C 1.1172(9) 0.7956(8) 0.3485(3) 0.046(4) Uani 1 1 d . . . . .
C114 C 1.0579(9) 0.7994(8) 0.3601(3) 0.046(4) Uani 1 1 d . . . . .
C115 C 1.4220(9) 0.6156(7) 0.4998(3) 0.039(4) Uani 1 1 d . . . . .
H115 H 1.4556 0.5975 0.5098 0.047 Uiso 1 1 calc R U . . .
C116 C 1.4418(11) 0.6581(10) 0.4844(4) 0.059(5) Uani 1 1 d . . . . .
H116 H 1.4878 0.6688 0.4841 0.071 Uiso 1 1 calc R U . . .
C117 C 1.3944(10) 0.6835(8) 0.4699(3) 0.053(5) Uani 1 1 d . . . . .
H117 H 1.4072 0.7118 0.4592 0.063 Uiso 1 1 calc R U . . .
C118 C 1.3275(11) 0.6689(10) 0.4706(3) 0.056(5) Uani 1 1 d . . . . .
C119 C 1.2714(12) 0.6922(9) 0.4562(3) 0.061(6) Uani 1 1 d . . . . .
H119 H 1.2804 0.7220 0.4455 0.074 Uiso 1 1 calc R U . . .
C120 C 1.2078(12) 0.6746(10) 0.4569(4) 0.067(6) Uani 1 1 d . . . . .
H120 H 1.1730 0.6920 0.4472 0.080 Uiso 1 1 calc R U . . .
C121 C 1.1927(9) 0.6279(8) 0.4730(3) 0.045(4) Uani 1 1 d . . . . .
C122 C 1.1285(11) 0.6072(10) 0.4754(4) 0.062(6) Uani 1 1 d . . . . .
H122 H 1.0915 0.6221 0.4659 0.075 Uiso 1 1 calc R U . . .
C123 C 1.1182(10) 0.5645(9) 0.4917(3) 0.051(5) Uani 1 1 d . . . . .
H123 H 1.0745 0.5487 0.4928 0.061 Uiso 1 1 calc R U . . .
C124 C 1.1710(9) 0.5448(7) 0.5062(3) 0.041(4) Uani 1 1 d . . . . .
H124 H 1.1624 0.5173 0.5177 0.049 Uiso 1 1 calc R U . . .
C125 C 1.2439(9) 0.6047(7) 0.4882(3) 0.041(4) Uani 1 1 d . . . . .
C126 C 1.3118(8) 0.6244(7) 0.4863(3) 0.036(3) Uani 1 1 d . . . . .
C127 C 1.2615(8) 0.6476(7) 0.5456(3) 0.040(4) Uani 1 1 d . . . . .
H127 H 1.2245 0.6472 0.5345 0.048 Uiso 1 1 calc R U . . .
C128 C 1.2620(9) 0.6908(8) 0.5631(3) 0.045(4) Uani 1 1 d . . . . .
H128 H 1.2272 0.7199 0.5632 0.054 Uiso 1 1 calc R U . . .
C129 C 1.3133(10) 0.6897(8) 0.5799(4) 0.052(5) Uani 1 1 d . . . . .
H129 H 1.3137 0.7171 0.5921 0.063 Uiso 1 1 calc R U . . .
C130 C 1.3650(10) 0.6479(8) 0.5789(3) 0.046(4) Uani 1 1 d . . . . .
C131 C 1.4235(10) 0.6436(8) 0.5948(3) 0.048(4) Uani 1 1 d . . . . .
H131 H 1.4277 0.6700 0.6073 0.058 Uiso 1 1 calc R U . . .
C132 C 1.4723(9) 0.6032(9) 0.5923(3) 0.049(5) Uani 1 1 d . . . . .
H132 H 1.5093 0.6013 0.6033 0.059 Uiso 1 1 calc R U . . .
C133 C 1.4708(8) 0.5625(8) 0.5733(3) 0.044(4) Uani 1 1 d . . . . .
C134 C 1.5217(8) 0.5213(8) 0.5692(3) 0.045(4) Uani 1 1 d . . . . .
H134 H 1.5623 0.5196 0.5787 0.054 Uiso 1 1 calc R U . . .
C135 C 1.5115(9) 0.4846(9) 0.5516(3) 0.048(5) Uani 1 1 d . . . . .
H135 H 1.5446 0.4555 0.5489 0.058 Uiso 1 1 calc R U . . .
C136 C 1.4531(9) 0.4882(8) 0.5372(3) 0.046(4) Uani 1 1 d . . . . .
H136 H 1.4472 0.4613 0.5249 0.056 Uiso 1 1 calc R U . . .
C137 C 1.4132(7) 0.5648(8) 0.5578(3) 0.038(4) Uani 1 1 d . . . . .
C138 C 1.3618(8) 0.6081(8) 0.5606(3) 0.041(4) Uani 1 1 d . . . . .
C139 C 1.2465(7) 0.4919(8) 0.5600(3) 0.038(4) Uani 1 1 d . . . . .
H139 H 1.2449 0.5314 0.5659 0.045 Uiso 1 1 calc R U . . .
C140 C 1.2175(8) 0.4457(8) 0.5713(3) 0.040(4) Uani 1 1 d . . . . .
H140 H 1.1958 0.4539 0.5845 0.048 Uiso 1 1 calc R U . . .
C141 C 1.2203(8) 0.3876(9) 0.5633(3) 0.044(4) Uani 1 1 d . . . . .
H141 H 1.2014 0.3556 0.5712 0.053 Uiso 1 1 calc R U . . .
C142 C 1.2511(7) 0.3762(7) 0.5437(3) 0.036(4) Uani 1 1 d . . . . .
C143 C 1.2584(8) 0.3184(8) 0.5337(3) 0.043(4) Uani 1 1 d . . . . .
H143 H 1.2402 0.2840 0.5403 0.052 Uiso 1 1 calc R U . . .
C144 C 1.2907(9) 0.3120(8) 0.5148(3) 0.046(4) Uani 1 1 d . . . . .
H144 H 1.2965 0.2729 0.5090 0.056 Uiso 1 1 calc R U . . .
C145 C 1.3162(9) 0.3626(8) 0.5036(3) 0.043(4) Uani 1 1 d . . . . .
C146 C 1.3455(9) 0.3591(9) 0.4830(3) 0.048(4) Uani 1 1 d . . . . .
H146 H 1.3534 0.3214 0.4763 0.058 Uiso 1 1 calc R U . . .
C147 C 1.3622(10) 0.4120(9) 0.4730(4) 0.055(5) Uani 1 1 d . . . . .
H147 H 1.3799 0.4103 0.4588 0.066 Uiso 1 1 calc R U . . .
C148 C 1.3543(9) 0.4673(9) 0.4828(4) 0.052(5) Uani 1 1 d . . . . .
H148 H 1.3657 0.5028 0.4752 0.063 Uiso 1 1 calc R U . . .
C149 C 1.3113(8) 0.4197(7) 0.5132(3) 0.034(3) Uani 1 1 d . . . . .
C150 C 1.2793(7) 0.4264(6) 0.5333(3) 0.029(3) Uani 1 1 d . . . . .
N19 N 0.5689(7) 0.4737(9) 0.3523(3) 0.060(5) Uani 1 1 d . . . . .
N20 N 0.4509(8) 0.4665(10) 0.3299(3) 0.066(5) Uani 1 1 d . . . . .
C151 C 0.6295(9) 0.4750(10) 0.3634(4) 0.057(5) Uani 1 1 d . . . . .
H151 H 0.6651 0.4525 0.3580 0.069 Uiso 1 1 calc R U . . .
C152 C 0.6421(10) 0.5097(9) 0.3834(4) 0.054(5) Uani 1 1 d . . . . .
H152 H 0.6864 0.5120 0.3905 0.065 Uiso 1 1 calc R U . . .
C153 C 0.5909(11) 0.5396(10) 0.3923(4) 0.060(5) Uani 1 1 d . . . . .
H153 H 0.5989 0.5611 0.4060 0.073 Uiso 1 1 calc R U . . .
C154 C 0.5272(9) 0.5379(7) 0.3811(3) 0.043(4) Uani 1 1 d . . . . .
C155 C 0.4700(10) 0.5668(8) 0.3886(3) 0.051(5) Uani 1 1 d . . . . .
H155 H 0.4739 0.5874 0.4026 0.061 Uiso 1 1 calc R U . . .
C156 C 0.4102(10) 0.5655(9) 0.3763(3) 0.051(5) Uani 1 1 d . . . . .
H156 H 0.3743 0.5885 0.3813 0.061 Uiso 1 1 calc R U . . .
C157 C 0.3984(9) 0.5317(9) 0.3563(3) 0.051(5) Uani 1 1 d . . . . .
C158 C 0.3386(10) 0.5288(10) 0.3423(4) 0.060(5) Uani 1 1 d . . . . .
H158 H 0.3000 0.5501 0.3461 0.072 Uiso 1 1 calc R U . . .
C159 C 0.3362(9) 0.4952(11) 0.3233(4) 0.061(6) Uani 1 1 d . . . . .
H159 H 0.2960 0.4942 0.3136 0.073 Uiso 1 1 calc R U . . .
C160 C 0.3922(11) 0.4622(13) 0.3179(4) 0.075(7) Uani 1 1 d . . . . .
H160 H 0.3880 0.4361 0.3053 0.090 Uiso 1 1 calc R U . . .
C161 C 0.4536(9) 0.5000(10) 0.3489(3) 0.053(5) Uani 1 1 d . . . . .
C162 C 0.5188(10) 0.5056(12) 0.3613(3) 0.061(6) Uani 1 1 d . . . . .
Fe4 Fe 0.5378(3) 0.4191(4) 0.32701(10) 0.0589(19) Uani 0.645(8) 1 d D U P B 1
N21 N 0.6228(10) 0.3764(12) 0.3262(5) 0.077(3) Uani 0.645(8) 1 d D U P B 1
N22 N 0.5156(13) 0.3520(9) 0.3459(4) 0.077(3) Uani 0.645(8) 1 d D U P B 1
C163 C 0.6783(19) 0.393(2) 0.3162(6) 0.078(3) Uani 0.645(8) 1 d . U P B 1
H163 H 0.6794 0.4312 0.3089 0.094 Uiso 0.645(8) 1 calc R U P B 1
C164 C 0.737(2) 0.353(2) 0.3167(7) 0.077(4) Uani 0.645(8) 1 d . U P B 1
H164 H 0.7747 0.3644 0.3092 0.093 Uiso 0.645(8) 1 calc R U P B 1
C165 C 0.7375(19) 0.303(2) 0.3270(6) 0.075(3) Uani 0.645(8) 1 d . U P B 1
H165 H 0.7762 0.2783 0.3272 0.090 Uiso 0.645(8) 1 calc R U P B 1
C166 C 0.6796(17) 0.2835(17) 0.3386(7) 0.076(3) Uani 0.645(8) 1 d D U P B 1
C167 C 0.6741(19) 0.233(2) 0.3513(6) 0.076(4) Uani 0.645(8) 1 d . U P B 1
H167 H 0.7128 0.2076 0.3534 0.091 Uiso 0.645(8) 1 calc R U P B 1
C168 C 0.6197(18) 0.215(2) 0.3609(6) 0.076(4) Uani 0.645(8) 1 d . U P B 1
H168 H 0.6173 0.1773 0.3684 0.092 Uiso 0.645(8) 1 calc R U P B 1
C169 C 0.5628(19) 0.2583(14) 0.3588(6) 0.076(3) Uani 0.645(8) 1 d D U P B 1
C170 C 0.5018(18) 0.243(2) 0.3709(6) 0.076(4) Uani 0.645(8) 1 d . U P B 1
H170 H 0.4974 0.2076 0.3794 0.091 Uiso 0.645(8) 1 calc R U P B 1
C171 C 0.4534(19) 0.2867(19) 0.3681(6) 0.075(4) Uani 0.645(8) 1 d . U P B 1
H171 H 0.4125 0.2806 0.3748 0.090 Uiso 0.645(8) 1 calc R U P B 1
C172 C 0.4610(19) 0.340(2) 0.3559(6) 0.075(4) Uani 0.645(8) 1 d . U P B 1
H172 H 0.4253 0.3684 0.3548 0.090 Uiso 0.645(8) 1 calc R U P B 1
C173 C 0.5669(13) 0.3122(14) 0.3473(6) 0.076(3) Uani 0.645(8) 1 d D U P B 1
C174 C 0.6261(14) 0.3237(13) 0.3375(6) 0.076(3) Uani 0.645(8) 1 d D U P B 1
N23 N 0.4978(6) 0.3757(8) 0.3009(3) 0.082(3) Uani 0.645(8) 1 d D U P B 1
N24 N 0.5595(8) 0.4752(9) 0.3039(3) 0.082(3) Uani 0.645(8) 1 d D U P B 1
C175 C 0.4648(6) 0.3227(8) 0.2987(4) 0.081(3) Uani 0.645(8) 1 d D U P B 1
H175 H 0.4577 0.3038 0.3125 0.098 Uiso 0.645(8) 1 calc R U P B 1
C176 C 0.4389(8) 0.2903(9) 0.2794(6) 0.089(4) Uani 0.645(8) 1 d D U P B 1
H176 H 0.4162 0.2528 0.2794 0.107 Uiso 0.645(8) 1 calc R U P B 1
C177 C 0.4527(10) 0.3232(13) 0.2606(3) 0.087(4) Uani 0.645(8) 1 d D U P B 1
H177 H 0.4372 0.3055 0.2466 0.104 Uiso 0.645(8) 1 calc R U P B 1
C178 C 0.4862(9) 0.3788(11) 0.2588(4) 0.087(4) Uani 0.645(8) 1 d D U P B 1
C179 C 0.5032(14) 0.416(2) 0.2399(4) 0.087(4) Uani 0.645(8) 1 d D U P B 1
H179 H 0.4908 0.4041 0.2249 0.104 Uiso 0.645(8) 1 calc R U P B 1
C180 C 0.5350(13) 0.4664(15) 0.2438(5) 0.086(3) Uani 0.645(8) 1 d D U P B 1
H180 H 0.5457 0.4900 0.2314 0.104 Uiso 0.645(8) 1 calc R U P B 1
C181 C 0.5538(9) 0.4865(11) 0.2647(4) 0.085(3) Uani 0.645(8) 1 d D U P B 1
C182 C 0.5883(12) 0.5423(14) 0.2671(5) 0.085(3) Uani 0.645(8) 1 d D U P B 1
H182 H 0.5979 0.5651 0.2544 0.102 Uiso 0.645(8) 1 calc R U P B 1
C183 C 0.6067(10) 0.5613(10) 0.2876(7) 0.085(4) Uani 0.645(8) 1 d D U P B 1
H183 H 0.6301 0.5984 0.2894 0.103 Uiso 0.645(8) 1 calc R U P B 1
C184 C 0.5925(10) 0.5277(10) 0.3075(4) 0.083(3) Uani 0.645(8) 1 d D U P B 1
H184 H 0.6057 0.5419 0.3222 0.099 Uiso 0.645(8) 1 calc R U P B 1
C185 C 0.5394(7) 0.4531(9) 0.2833(4) 0.083(3) Uani 0.645(8) 1 d D U P B 1
C186 C 0.5054(7) 0.3989(8) 0.2804(3) 0.084(3) Uani 0.645(8) 1 d D U P B 1
O11W O 0.4777(14) 0.6102(15) 0.3184(5) 0.097(10) Uani 0.645(8) 1 d . . P B 1
N25 N 0.4428(16) 0.6282(18) 0.2706(6) 0.141(14) Uani 0.5 1 d D U P C 1
H25 H 0.4471 0.6232 0.2852 0.169 Uiso 0.5 1 calc R U P C 1
C187 C 0.4113(13) 0.5852(16) 0.2572(6) 0.141(14) Uani 0.5 1 d D U P C 1
C188 C 0.4038(15) 0.5920(18) 0.2338(6) 0.141(14) Uani 0.5 1 d D U P C 1
H188 H 0.3818 0.5620 0.2246 0.169 Uiso 0.5 1 calc R U P C 1
C189 C 0.4293(18) 0.644(2) 0.2243(6) 0.144(14) Uani 0.5 1 d D U P C 1
H189 H 0.4247 0.6492 0.2085 0.173 Uiso 0.5 1 calc R U P C 1
C190 C 0.4617(18) 0.6879(18) 0.2381(7) 0.144(14) Uani 0.5 1 d D U P C 1
H190 H 0.4791 0.7231 0.2318 0.172 Uiso 0.5 1 calc R U P C 1
C191 C 0.4679(19) 0.6788(19) 0.2615(7) 0.143(14) Uani 0.5 1 d D U P C 1
H191 H 0.4897 0.7083 0.2710 0.172 Uiso 0.5 1 calc R U P C 1
C192 C 0.383(2) 0.5278(19) 0.2675(8) 0.143(17) Uani 0.5 1 d D U P C 1
H19A H 0.3620 0.5023 0.2554 0.214 Uiso 0.5 1 calc R U P C 1
H19B H 0.4193 0.5057 0.2758 0.214 Uiso 0.5 1 calc R U P C 1
H19C H 0.3489 0.5389 0.2776 0.214 Uiso 0.5 1 calc R U P C 1
Fe4B Fe 0.5379(5) 0.4467(5) 0.3204(2) 0.047(3) Uani 0.355(8) 1 d D U P B 2
N21B N 0.6296(8) 0.4208(12) 0.3173(2) 0.080(3) Uani 0.355(8) 1 d D U P B 2
N22B N 0.5312(16) 0.3680(8) 0.3342(4) 0.078(3) Uani 0.355(8) 1 d D U P B 2
C63B C 0.6769(14) 0.4536(12) 0.3079(3) 0.081(3) Uani 0.355(8) 1 d D U P B 2
H63B H 0.6664 0.4929 0.3025 0.097 Uiso 0.355(8) 1 calc R U P B 2
C64B C 0.7409(14) 0.4303(14) 0.3061(4) 0.079(4) Uani 0.355(8) 1 d D U P B 2
H64B H 0.7741 0.4533 0.2995 0.095 Uiso 0.355(8) 1 calc R U P B 2
C65B C 0.7555(9) 0.3725(14) 0.3141(5) 0.077(4) Uani 0.355(8) 1 d D U P B 2
H65B H 0.7989 0.3558 0.3130 0.093 Uiso 0.355(8) 1 calc R U P B 2
C66B C 0.7062(15) 0.3393(12) 0.3236(4) 0.078(4) Uani 0.355(8) 1 d D U P B 2
C67B C 0.7130(17) 0.2819(13) 0.3322(6) 0.077(4) Uani 0.355(8) 1 d D U P B 2
H67B H 0.7554 0.2629 0.3316 0.093 Uiso 0.355(8) 1 calc R U P B 2
C68B C 0.6636(17) 0.2496(12) 0.3416(6) 0.077(3) Uani 0.355(8) 1 d D U P B 2
H68B H 0.6706 0.2101 0.3473 0.093 Uiso 0.355(8) 1 calc R U P B 2
C69B C 0.6030(14) 0.2795(15) 0.3421(4) 0.078(3) Uani 0.355(8) 1 d D U P B 2
C70B C 0.5478(16) 0.2532(9) 0.3511(5) 0.077(3) Uani 0.355(8) 1 d D U P B 2
H70B H 0.5536 0.2137 0.3569 0.092 Uiso 0.355(8) 1 calc R U P B 2
C71B C 0.4848(15) 0.2798(14) 0.3523(5) 0.078(4) Uani 0.355(8) 1 d D U P B 2
H71B H 0.4483 0.2606 0.3585 0.094 Uiso 0.355(8) 1 calc R U P B 2
C72B C 0.4815(15) 0.3378(14) 0.3433(5) 0.078(4) Uani 0.355(8) 1 d D U P B 2
H72B H 0.4398 0.3582 0.3437 0.094 Uiso 0.355(8) 1 calc R U P B 2
C73B C 0.5896(14) 0.3371(15) 0.3341(4) 0.078(3) Uani 0.355(8) 1 d D U P B 2
C74B C 0.6432(15) 0.3647(11) 0.3250(3) 0.078(3) Uani 0.355(8) 1 d D U P B 2
N23B N 0.5125(6) 0.4127(14) 0.2909(3) 0.082(3) Uani 0.355(8) 1 d D U P B 2
N24B N 0.5428(12) 0.5228(10) 0.3047(5) 0.084(4) Uani 0.355(8) 1 d D U P B 2
C75B C 0.4976(7) 0.3545(14) 0.2863(6) 0.083(3) Uani 0.355(8) 1 d D U P B 2
H75B H 0.4967 0.3265 0.2983 0.100 Uiso 0.355(8) 1 calc R U P B 2
C76B C 0.4837(10) 0.3351(14) 0.2643(6) 0.086(4) Uani 0.355(8) 1 d D U P B 2
H76B H 0.4733 0.2941 0.2611 0.103 Uiso 0.355(8) 1 calc R U P B 2
C77B C 0.4853(14) 0.3767(15) 0.2470(4) 0.085(4) Uani 0.355(8) 1 d D U P B 2
H77B H 0.4759 0.3643 0.2318 0.102 Uiso 0.355(8) 1 calc R U P B 2
C78B C 0.5007(12) 0.4366(13) 0.2519(6) 0.085(4) Uani 0.355(8) 1 d D U P B 2
C79B C 0.5050(17) 0.4847(17) 0.2375(5) 0.086(4) Uani 0.355(8) 1 d D U P B 2
H79B H 0.4963 0.4761 0.2220 0.103 Uiso 0.355(8) 1 calc R U P B 2
C80B C 0.5205(17) 0.5439(16) 0.2428(5) 0.086(4) Uani 0.355(8) 1 d D U P B 2
H80B H 0.5227 0.5750 0.2320 0.104 Uiso 0.355(8) 1 calc R U P B 2
C81B C 0.5323(12) 0.5524(14) 0.2657(6) 0.085(4) Uani 0.355(8) 1 d D U P B 2
C82B C 0.5482(15) 0.6110(12) 0.2726(5) 0.086(4) Uani 0.355(8) 1 d D U P B 2
H82B H 0.5501 0.6413 0.2615 0.103 Uiso 0.355(8) 1 calc R U P B 2
C83B C 0.5615(16) 0.6266(14) 0.2951(6) 0.086(4) Uani 0.355(8) 1 d D U P B 2
H83B H 0.5722 0.6666 0.2996 0.103 Uiso 0.355(8) 1 calc R U P B 2
C84B C 0.5580(16) 0.5802(12) 0.3105(6) 0.084(4) Uani 0.355(8) 1 d D U P B 2
H84B H 0.5668 0.5893 0.3260 0.101 Uiso 0.355(8) 1 calc R U P B 2
C85B C 0.5303(9) 0.5100(15) 0.2826(5) 0.085(3) Uani 0.355(8) 1 d D U P B 2
C86B C 0.5142(8) 0.4534(14) 0.2742(6) 0.085(3) Uani 0.355(8) 1 d D U P B 2
Cl23 Cl 0.8950(4) 0.1883(3) 0.39963(13) 0.0386(17) Uani 0.5 1 d . U P D 1
O40A O 0.2626(7) 0.8611(10) 0.4977(5) 0.046(5) Uani 0.5 1 d D U P E 1
C15A C 0.2131(15) 0.8266(15) 0.5062(5) 0.055(5) Uani 0.5 1 d DG U P E 1
C16A C 0.2005(15) 0.8347(13) 0.5284(5) 0.055(5) Uani 0.5 1 d G U P E 1
H16A H 0.2240 0.8648 0.5372 0.066 Uiso 0.5 1 calc R U P E 1
C17A C 0.1537(14) 0.7986(13) 0.5379(3) 0.053(5) Uani 0.5 1 d G U P E 1
H17A H 0.1451 0.8042 0.5531 0.063 Uiso 0.5 1 calc R U P E 1
C18A C 0.1194(12) 0.7545(12) 0.5251(4) 0.050(5) Uani 0.5 1 d DG U P E 1
C19A C 0.1319(13) 0.7464(11) 0.5028(4) 0.051(6) Uani 0.5 1 d G U P E 1
H19D H 0.1085 0.7163 0.4940 0.061 Uiso 0.5 1 calc R U P E 1
C20A C 0.1788(15) 0.7825(14) 0.4933(4) 0.056(5) Uani 0.5 1 d G U P E 1
H20A H 0.1874 0.7770 0.4781 0.067 Uiso 0.5 1 calc R U P E 1
C21A C 0.0785(17) 0.7086(12) 0.5378(4) 0.048(5) Uani 0.5 1 d D U P E 1
O43A O 0.0648(15) 0.7266(15) 0.5561(4) 0.051(5) Uani 0.5 1 d D U P E 1
O44A O 0.0541(14) 0.6655(13) 0.5275(4) 0.061(7) Uani 0.5 1 d D U P E 1
O53 O 0.841(2) 0.1888(18) 0.3939(6) 0.089(10) Uani 0.5 1 d . U P F 2
O40 O 0.2566(7) 0.8297(16) 0.4915(4) 0.059(5) Uani 0.5 1 d D U P E 2
C15 C 0.2084(15) 0.8210(16) 0.5064(5) 0.055(5) Uani 0.5 1 d DG U P E 2
C16 C 0.2076(15) 0.8514(13) 0.5267(5) 0.058(5) Uani 0.5 1 d G U P E 2
H16 H 0.2381 0.8835 0.5301 0.070 Uiso 0.5 1 calc R U P E 2
C17 C 0.1621(14) 0.8350(13) 0.5419(4) 0.061(6) Uani 0.5 1 d G U P E 2
H17 H 0.1616 0.8558 0.5557 0.073 Uiso 0.5 1 calc R U P E 2
C18 C 0.1174(12) 0.7881(14) 0.5369(4) 0.057(5) Uani 0.5 1 d DG U P E 2
C19 C 0.1182(13) 0.7576(12) 0.5166(5) 0.055(5) Uani 0.5 1 d G U P E 2
H19 H 0.0876 0.7256 0.5132 0.065 Uiso 0.5 1 calc R U P E 2
C20 C 0.1636(15) 0.7741(14) 0.5014(4) 0.057(5) Uani 0.5 1 d G U P E 2
H20 H 0.1642 0.7532 0.4876 0.068 Uiso 0.5 1 calc R U P E 2
C21 C 0.0710(18) 0.7635(15) 0.5542(4) 0.055(5) Uani 0.5 1 d D U P E 2
O43 O 0.0676(15) 0.7933(14) 0.5714(5) 0.064(6) Uani 0.5 1 d D U P E 2
O44 O 0.0391(14) 0.7180(14) 0.5490(5) 0.055(5) Uani 0.5 1 d D U P E 2
O1W O 0.3410(7) 0.5627(7) 0.4340(3) 0.067(4) Uani 1 1 d . . . . .
O2W O 0.2744(6) 0.6485(6) 0.4034(3) 0.058(4) Uani 1 1 d . . . . .
O3W O 0.663(2) 0.737(3) 0.2836(7) 0.14(2) Uani 0.5 1 d . . P . .
O4W O 0.694(3) 0.634(5) 0.2393(11) 0.32(7) Uani 0.5 1 d . . P . .
O5W O 0.783(3) 0.702(3) 0.3091(10) 0.15(2) Uiso 0.5 1 d . . P . .
O6W O 0.8077(16) 0.6230(14) 0.3811(5) 0.072(10) Uani 0.5 1 d . . P . .
O7W O 0.6430(18) 0.7996(17) 0.5162(6) 0.091(12) Uani 0.5 1 d . . P . .
O8W O 0.716(2) 0.1716(17) 0.4001(8) 0.125(18) Uani 0.5 1 d . . P . .
O9W O 0.2026(14) 0.2952(13) 0.2778(7) 0.089(12) Uani 0.5 1 d . . P . .
O10W O 0.2500(17) 0.1851(18) 0.2942(8) 0.104(14) Uani 0.5 1 d . . P . .
N27 N 0.815(3) 0.954(3) 0.4788(10) 0.147(13) Uiso 0.25 1 d D U P G 1
H27 H 0.7762 0.9361 0.4772 0.177 Uiso 0.25 1 calc R U P G 1
C199 C 0.853(4) 0.877(2) 0.5085(9) 0.146(17) Uiso 0.25 1 d D U P G 1
H19L H 0.8933 0.8685 0.5183 0.220 Uiso 0.25 1 calc R U P G 1
H19M H 0.8151 0.8849 0.5176 0.220 Uiso 0.25 1 calc R U P G 1
H19N H 0.8419 0.8426 0.4987 0.220 Uiso 0.25 1 calc R U P G 1
C200 C 0.865(3) 0.9331(19) 0.4940(6) 0.148(12) Uiso 0.25 1 d D U P G 1
C201 C 0.928(3) 0.961(3) 0.4969(11) 0.147(13) Uiso 0.25 1 d D U P G 1
H201 H 0.9618 0.9465 0.5075 0.176 Uiso 0.25 1 calc R U P G 1
C202 C 0.939(4) 1.012(3) 0.4838(14) 0.147(14) Uiso 0.25 1 d D U P G 1
H202 H 0.9817 1.0321 0.4856 0.176 Uiso 0.25 1 calc R U P G 1
C203 C 0.888(4) 1.034(3) 0.4683(12) 0.148(14) Uiso 0.25 1 d D U P G 1
H203 H 0.8955 1.0681 0.4594 0.177 Uiso 0.25 1 calc R U P G 1
C204 C 0.826(4) 1.004(3) 0.4660(12) 0.146(13) Uiso 0.25 1 d D U P G 1
H204 H 0.7912 1.0178 0.4555 0.175 Uiso 0.25 1 calc R U P G 1
N29 N 0.5635(7) 1.0156(11) 0.4955(3) 0.147(11) Uiso 0.5 1 d D U P H 1
H29A H 0.5723 1.0426 0.4850 0.176 Uiso 0.5 1 d R U P H 1
C211 C 0.6901(12) 1.008(2) 0.5029(5) 0.149(14) Uiso 0.5 1 d D U P H 1
H21A H 0.6910 1.0375 0.4911 0.223 Uiso 0.5 1 d R U P H 1
H21B H 0.7101 1.0255 0.5167 0.223 Uiso 0.5 1 d R U P H 1
H21C H 0.7148 0.9734 0.4992 0.223 Uiso 0.5 1 d R U P H 1
C212 C 0.6176(14) 0.9911(12) 0.5079(3) 0.151(11) Uiso 0.5 1 d D U P H 1
C213 C 0.6098(11) 0.9498(17) 0.5252(6) 0.151(11) Uiso 0.5 1 d D U P H 1
H21D H 0.6463 0.9323 0.5344 0.181 Uiso 0.5 1 d R U P H 1
C214 C 0.5442(17) 0.9341(19) 0.5296(7) 0.148(12) Uiso 0.5 1 d D U P H 1
H21E H 0.5349 0.9053 0.5409 0.178 Uiso 0.5 1 d R U P H 1
C215 C 0.4882(18) 0.9589(12) 0.5171(4) 0.149(13) Uiso 0.5 1 d D U P H 1
H21F H 0.4425 0.9481 0.5189 0.178 Uiso 0.5 1 d R U P H 1
C216 C 0.5000 1.0000 0.5000 0.154(12) Uiso 1 2 d DS U P H 1
H21G H 0.4642 1.0178 0.4905 0.185 Uiso 0.5 1 d R U P H 1
N28 N 0.770(3) 0.934(3) 0.5027(10) 0.148(11) Uiso 0.25 1 d D U P I 2
H28A H 0.7910 0.9380 0.4904 0.177 Uiso 0.25 1 calc R U P I 2
C205 C 0.830(3) 0.834(3) 0.5092(13) 0.141(17) Uiso 0.25 1 d D U P I 2
H20B H 0.8324 0.8023 0.5204 0.212 Uiso 0.25 1 calc R U P I 2
H20C H 0.8145 0.8179 0.4945 0.212 Uiso 0.25 1 calc R U P I 2
H20D H 0.8755 0.8514 0.5084 0.212 Uiso 0.25 1 calc R U P I 2
C206 C 0.7818(18) 0.884(2) 0.5158(8) 0.148(12) Uiso 0.25 1 d D U P I 2
C207 C 0.750(3) 0.877(3) 0.5355(10) 0.148(12) Uiso 0.25 1 d D U P I 2
H207 H 0.7577 0.8419 0.5446 0.177 Uiso 0.25 1 calc R U P I 2
C208 C 0.705(4) 0.921(4) 0.5418(12) 0.150(12) Uiso 0.25 1 d D U P I 2
H208 H 0.6831 0.9171 0.5551 0.179 Uiso 0.25 1 calc R U P I 2
C209 C 0.694(3) 0.973(3) 0.5282(14) 0.149(12) Uiso 0.25 1 d D U P I 2
H209 H 0.6639 1.0032 0.5323 0.178 Uiso 0.25 1 calc R U P I 2
C210 C 0.727(4) 0.978(3) 0.5086(14) 0.148(11) Uiso 0.25 1 d D U P I 2
H210 H 0.7201 1.0123 0.4993 0.177 Uiso 0.25 1 calc R U P I 2
N26 N 0.000(2) 0.976(3) 0.5054(10) 0.104(12) Uiso 0.25 1 d D U P J 2
H26A H -0.0322 0.9792 0.4940 0.125 Uiso 0.25 1 d R U P J 2
C193 C 0.055(2) 1.012(2) 0.5057(7) 0.103(12) Uiso 0.25 1 d D U P J 2
C194 C 0.107(2) 1.008(2) 0.5231(8) 0.104(12) Uiso 0.25 1 d D U P J 2
H19R H 0.1453 1.0341 0.5236 0.124 Uiso 0.25 1 d R U P J 2
C195 C 0.101(3) 0.966(2) 0.5403(8) 0.102(12) Uiso 0.25 1 d D U P J 2
H19S H 0.1355 0.9622 0.5524 0.123 Uiso 0.25 1 d R U P J 2
C196 C 0.044(3) 0.929(2) 0.5398(9) 0.104(12) Uiso 0.25 1 d D U P J 2
H19T H 0.0393 0.8992 0.5513 0.124 Uiso 0.25 1 d R U P J 2
C197 C -0.006(3) 0.934(3) 0.5220(11) 0.102(12) Uiso 0.25 1 d D U P J 2
H19U H -0.0450 0.9091 0.5212 0.122 Uiso 0.25 1 d R U P J 2
C198 C 0.062(4) 1.059(3) 0.4869(10) 0.103(13) Uiso 0.25 1 d D U P J 2
H19O H 0.0236 1.0574 0.4761 0.155 Uiso 0.25 1 d R U P J 2
H19P H 0.0648 1.0985 0.4935 0.155 Uiso 0.25 1 d R U P J 2
H19Q H 0.1020 1.0510 0.4797 0.155 Uiso 0.25 1 d R U P J 2
N26A N 0.046(3) 0.931(2) 0.5284(9) 0.101(12) Uiso 0.25 1 d D U P K 3
H26B H 0.0108 0.9111 0.5219 0.122 Uiso 0.25 1 calc R U P K 3
C19B C 0.0847(18) 0.9649(14) 0.5157(8) 0.102(12) Uiso 0.25 1 d D U P K 3
C19C C 0.141(2) 0.997(2) 0.5254(9) 0.102(12) Uiso 0.25 1 d D U P K 3
H19E H 0.1678 1.0205 0.5165 0.123 Uiso 0.25 1 calc R U P K 3
C19D C 0.156(3) 0.992(3) 0.5487(10) 0.101(12) Uiso 0.25 1 d D U P K 3
H19F H 0.1940 1.0129 0.5556 0.121 Uiso 0.25 1 calc R U P K 3
C19E C 0.117(3) 0.957(3) 0.5619(8) 0.100(12) Uiso 0.25 1 d D U P K 3
H19G H 0.1270 0.9535 0.5776 0.120 Uiso 0.25 1 calc R U P K 3
C19F C 0.061(3) 0.926(3) 0.5510(9) 0.103(12) Uiso 0.25 1 d D U P K 3
H19H H 0.0340 0.9024 0.5596 0.123 Uiso 0.25 1 calc R U P K 3
C19G C 0.068(3) 0.970(2) 0.4900(8) 0.105(15) Uiso 0.25 1 d D U P K 3
H19I H 0.1010 0.9966 0.4837 0.157 Uiso 0.25 1 calc R U P K 3
H19J H 0.0696 0.9304 0.4832 0.157 Uiso 0.25 1 calc R U P K 3
H19K H 0.0229 0.9873 0.4869 0.157 Uiso 0.25 1 calc R U P K 3
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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'
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
O49 Pr1 O37 76.3(6) 1_455 .
O49 Pr1 O1 143.0(6) 1_455 .
O37 Pr1 O1 72.4(5) . .
O49 Pr1 O5 72.2(5) 1_455 .
O37 Pr1 O5 77.4(4) . .
O1 Pr1 O5 118.3(4) . .
O49 Pr1 O3 74.9(5) 1_455 .
O37 Pr1 O3 139.3(5) . .
O1 Pr1 O3 118.8(4) . .
O5 Pr1 O3 119.2(4) . .
O49 Pr1 O6 127.5(5) 1_455 .
O37 Pr1 O6 73.8(5) . .
O1 Pr1 O6 60.6(4) . .
O5 Pr1 O6 59.8(3) . .
O3 Pr1 O6 146.8(4) . .
O49 Pr1 O4 70.0(6) 1_455 .
O37 Pr1 O4 133.0(4) . .
O1 Pr1 O4 147.0(4) . .
O5 Pr1 O4 61.8(4) . .
O3 Pr1 O4 59.4(4) . .
O6 Pr1 O4 101.9(4) . .
O49 Pr1 O2 130.5(5) 1_455 .
O37 Pr1 O2 125.6(5) . .
O1 Pr1 O2 60.2(4) . .
O5 Pr1 O2 148.0(4) . .
O3 Pr1 O2 60.4(4) . .
O6 Pr1 O2 102.0(4) . .
O4 Pr1 O2 101.3(4) . .
O49 Pr1 Cl1 133.8(5) 1_455 .
O37 Pr1 Cl1 137.5(4) . .
O1 Pr1 Cl1 83.1(3) . .
O5 Pr1 Cl1 84.9(3) . .
O3 Pr1 Cl1 82.9(3) . .
O6 Pr1 Cl1 63.9(3) . .
O4 Pr1 Cl1 63.8(3) . .
O2 Pr1 Cl1 63.1(3) . .
O49 Pr1 Cl2 83.8(4) 1_455 .
O37 Pr1 Cl2 78.5(4) . .
O1 Pr1 Cl2 71.1(3) . .
O5 Pr1 Cl2 149.3(3) . .
O3 Pr1 Cl2 70.4(4) . .
O6 Pr1 Cl2 129.5(3) . .
O4 Pr1 Cl2 127.5(3) . .
O2 Pr1 Cl2 62.8(3) . .
Cl1 Pr1 Cl2 125.84(16) . .
O49 Pr1 Sb6 136.9(4) 1_455 .
O37 Pr1 Sb6 62.1(4) . .
O1 Pr1 Sb6 30.6(3) . .
O5 Pr1 Sb6 87.7(2) . .
O3 Pr1 Sb6 146.0(3) . .
O6 Pr1 Sb6 32.0(3) . .
O4 Pr1 Sb6 132.6(3) . .
O2 Pr1 Sb6 85.7(3) . .
Cl1 Pr1 Sb6 79.07(9) . .
Cl2 Pr1 Sb6 97.58(13) . .
O49 Pr1 Sb8 61.0(5) 1_455 .
O37 Pr1 Sb8 102.2(4) . .
O1 Pr1 Sb8 145.1(3) . .
O5 Pr1 Sb8 31.0(2) . .
O3 Pr1 Sb8 88.2(3) . .
O6 Pr1 Sb8 84.5(3) . .
O4 Pr1 Sb8 32.2(3) . .
O2 Pr1 Sb8 131.9(3) . .
Cl1 Pr1 Sb8 78.59(9) . .
Cl2 Pr1 Sb8 142.95(13) . .
Sb6 Pr1 Sb8 115.72(4) . .
O7 Pr2 O18 119.4(5) . .
O7 Pr2 O8 117.6(5) . .
O18 Pr2 O8 118.7(5) . .
O7 Pr2 O14 146.7(4) . .
O18 Pr2 O14 60.2(4) . .
O8 Pr2 O14 60.2(5) . .
O7 Pr2 O2 60.0(4) . .
O18 Pr2 O2 147.7(5) . .
O8 Pr2 O2 59.1(5) . .
O14 Pr2 O2 101.8(5) . .
O7 Pr2 O13 60.4(4) . .
O18 Pr2 O13 60.6(4) . .
O8 Pr2 O13 146.7(4) . .
O14 Pr2 O13 102.3(4) . .
O2 Pr2 O13 102.6(4) . .
O7 Pr2 Cl5 71.4(4) . .
O18 Pr2 Cl5 148.7(4) . .
O8 Pr2 Cl5 71.2(4) . .
O14 Pr2 Cl5 128.3(3) . .
O2 Pr2 Cl5 63.6(4) . .
O13 Pr2 Cl5 128.8(4) . .
O7 Pr2 Cl4 147.9(3) . .
O18 Pr2 Cl4 71.7(4) . .
O8 Pr2 Cl4 72.3(4) . .
O14 Pr2 Cl4 65.3(3) . .
O2 Pr2 Cl4 128.0(4) . .
O13 Pr2 Cl4 129.0(3) . .
Cl5 Pr2 Cl4 85.1(3) . .
O7 Pr2 Cl1 83.7(3) . .
O18 Pr2 Cl1 83.7(3) . .
O8 Pr2 Cl1 81.7(3) . .
O14 Pr2 Cl1 63.0(3) . .
O2 Pr2 Cl1 63.9(4) . .
O13 Pr2 Cl1 65.0(3) . .
Cl5 Pr2 Cl1 127.6(3) . .
Cl4 Pr2 Cl1 128.34(17) . .
O7 Pr2 Cl3 72.0(3) . .
O18 Pr2 Cl3 71.5(3) . .
O8 Pr2 Cl3 149.1(3) . .
O14 Pr2 Cl3 128.8(3) . .
O2 Pr2 Cl3 128.9(4) . .
O13 Pr2 Cl3 64.1(3) . .
Cl5 Pr2 Cl3 86.3(2) . .
Cl4 Pr2 Cl3 85.30(18) . .
Cl1 Pr2 Cl3 129.16(14) . .
O7 Pr2 Sb2 144.5(3) . .
O18 Pr2 Sb2 88.9(3) . .
O8 Pr2 Sb2 29.8(4) . .
O14 Pr2 Sb2 32.5(3) . .
O2 Pr2 Sb2 84.5(3) . .
O13 Pr2 Sb2 133.4(3) . .
Cl5 Pr2 Sb2 95.95(18) . .
Cl4 Pr2 Sb2 57.16(13) . .
Cl1 Pr2 Sb2 78.27(9) . .
Cl3 Pr2 Sb2 141.87(13) . .
O7 Pr2 Sb10 89.2(3) . .
O18 Pr2 Sb10 30.2(3) . .
O8 Pr2 Sb10 145.1(4) . .
O14 Pr2 Sb10 85.1(3) . .
O2 Pr2 Sb10 133.2(3) . .
O13 Pr2 Sb10 32.1(3) . .
Cl5 Pr2 Sb10 142.48(18) . .
Cl4 Pr2 Sb10 97.24(15) . .
Cl1 Pr2 Sb10 79.49(9) . .
Cl3 Pr2 Sb10 56.82(12) . .
Sb2 Pr2 Sb10 116.81(5) . .
O8A Pr3 O9 130.5(8) . .
O8A Pr3 O10 79.9(8) . .
O9 Pr3 O10 117.0(4) . .
O8A Pr3 O16 81.4(8) . .
O9 Pr3 O16 119.2(5) . .
O10 Pr3 O16 119.0(4) . .
O8A Pr3 O15 81.3(9) . .
O9 Pr3 O15 148.2(5) . .
O10 Pr3 O15 60.9(4) . .
O16 Pr3 O15 59.2(4) . .
O8A Pr3 O14 129.6(8) . .
O9 Pr3 O14 60.0(4) . .
O10 Pr3 O14 146.1(4) . .
O16 Pr3 O14 60.6(5) . .
O15 Pr3 O14 102.9(4) . .
O8A Pr3 O4 126.6(8) . .
O9 Pr3 O4 59.8(4) . .
O10 Pr3 O4 58.7(4) . .
O16 Pr3 O4 146.5(5) . .
O15 Pr3 O4 103.0(4) . .
O14 Pr3 O4 101.8(4) . .
O9 Pr3 Cl8 150.8(4) . .
O10 Pr3 Cl8 71.5(4) . .
O16 Pr3 Cl8 71.3(4) . .
O15 Pr3 Cl8 61.0(5) . .
O14 Pr3 Cl8 129.4(4) . .
O4 Pr3 Cl8 127.8(3) . .
O8A Pr3 Cl1 147.6(8) . .
O9 Pr3 Cl1 81.8(3) . .
O10 Pr3 Cl1 82.5(3) . .
O16 Pr3 Cl1 83.6(4) . .
O15 Pr3 Cl1 66.4(4) . .
O14 Pr3 Cl1 63.6(3) . .
O4 Pr3 Cl1 62.9(3) . .
Cl8 Pr3 Cl1 127.3(3) . .
O8A Pr3 Cl6 73.7(7) . .
O9 Pr3 Cl6 69.1(3) . .
O10 Pr3 Cl6 72.7(3) . .
O16 Pr3 Cl6 150.2(4) . .
O15 Pr3 Cl6 130.2(3) . .
O14 Pr3 Cl6 126.3(3) . .
O4 Pr3 Cl6 63.3(3) . .
Cl8 Pr3 Cl6 89.1(3) . .
Cl1 Pr3 Cl6 126.06(16) . .
O8A Pr3 Cl7 73.4(8) . .
O9 Pr3 Cl7 72.2(3) . .
O10 Pr3 Cl7 149.4(3) . .
O16 Pr3 Cl7 72.0(3) . .
O15 Pr3 Cl7 127.6(3) . .
O14 Pr3 Cl7 64.5(3) . .
O4 Pr3 Cl7 129.0(3) . .
Cl8 Pr3 Cl7 87.4(3) . .
Cl1 Pr3 Cl7 128.06(15) . .
Cl6 Pr3 Cl7 85.35(16) . .
O8A Pr3 Sb3 127.1(7) . .
O9 Pr3 Sb3 29.9(3) . .
O10 Pr3 Sb3 87.2(3) . .
O16 Pr3 Sb3 146.1(4) . .
O15 Pr3 Sb3 134.3(3) . .
O14 Pr3 Sb3 85.6(3) . .
O4 Pr3 Sb3 32.3(2) . .
Cl8 Pr3 Sb3 141.6(3) . .
Cl1 Pr3 Sb3 78.63(9) . .
Cl6 Pr3 Sb3 53.58(13) . .
Cl7 Pr3 Sb3 96.86(13) . .
O46 Pr4 O11 140.9(5) . .
O46 Pr4 O17 76.7(6) . .
O11 Pr4 O17 118.1(5) . .
O46 Pr4 O12 72.3(6) . .
O11 Pr4 O12 119.2(4) . .
O17 Pr4 O12 119.0(5) . .
O46 Pr4 O13 69.8(4) . .
O11 Pr4 O13 149.4(4) . .
O17 Pr4 O13 59.3(5) . .
O12 Pr4 O13 61.1(4) . .
O46 Pr4 O6 126.3(6) . .
O11 Pr4 O6 60.5(4) . .
O17 Pr4 O6 148.1(4) . .
O12 Pr4 O6 60.4(4) . .
O13 Pr4 O6 104.5(4) . .
O46 Pr4 O15 131.0(6) . .
O11 Pr4 O15 59.6(4) . .
O17 Pr4 O15 60.2(4) . .
O12 Pr4 O15 148.2(4) . .
O13 Pr4 O15 103.0(4) . .
O6 Pr4 O15 102.6(3) . .
O46 Pr4 Cl1 135.9(4) . .
O11 Pr4 Cl1 83.2(3) . .
O17 Pr4 Cl1 83.5(3) . .
O12 Pr4 Cl1 84.1(3) . .
O13 Pr4 Cl1 66.2(3) . .
O6 Pr4 Cl1 64.6(3) . .
O15 Pr4 Cl1 64.1(3) . .
O46 Pr4 Cl10 80.9(5) . .
O11 Pr4 Cl10 72.4(3) . .
O17 Pr4 Cl10 69.9(3) . .
O12 Pr4 Cl10 147.7(3) . .
O13 Pr4 Cl10 125.4(3) . .
O6 Pr4 Cl10 129.8(3) . .
O15 Pr4 Cl10 64.1(3) . .
Cl1 Pr4 Cl10 128.15(15) . .
O46 Pr4 Cl9 78.7(5) . .
O11 Pr4 Cl9 72.0(3) . .
O17 Pr4 Cl9 148.5(3) . .
O12 Pr4 Cl9 70.5(3) . .
O13 Pr4 Cl9 128.0(3) . .
O6 Pr4 Cl9 63.4(3) . .
O15 Pr4 Cl9 128.8(3) . .
Cl1 Pr4 Cl9 127.99(14) . .
Cl10 Pr4 Cl9 87.10(15) . .
O46 Pr4 Sb6 94.8(5) . .
O11 Pr4 Sb6 89.2(3) . .
O17 Pr4 Sb6 146.3(4) . .
O12 Pr4 Sb6 30.1(3) . .
O13 Pr4 Sb6 87.1(3) . .
O6 Pr4 Sb6 32.4(2) . .
O15 Pr4 Sb6 133.9(3) . .
Cl1 Pr4 Sb6 80.43(10) . .
Cl10 Pr4 Sb6 141.72(11) . .
Cl9 Pr4 Sb6 54.96(10) . .
O46 Pr4 Sb7 133.5(5) . .
O11 Pr4 Sb7 30.0(3) . .
O17 Pr4 Sb7 146.0(4) . .
O12 Pr4 Sb7 89.3(3) . .
O13 Pr4 Sb7 136.9(3) . .
O6 Pr4 Sb7 33.2(3) . .
O15 Pr4 Sb7 85.9(3) . .
Cl1 Pr4 Sb7 81.15(9) . .
Cl10 Pr4 Sb7 96.67(9) . .
Cl9 Pr4 Sb7 54.85(9) . .
Sb6 Pr4 Sb7 59.22(3) . .
O51 Pr5 O24 140.8(4) . .
O51 Pr5 O22 77.0(4) . .
O24 Pr5 O22 120.7(3) . .
O51 Pr5 O20 70.5(4) . .
O24 Pr5 O20 118.8(3) . .
O22 Pr5 O20 116.7(4) . .
O51 Pr5 O23 132.7(4) . .
O24 Pr5 O23 61.3(3) . .
O22 Pr5 O23 61.2(3) . .
O20 Pr5 O23 147.1(3) . .
O51 Pr5 O19 124.9(4) . .
O24 Pr5 O19 59.6(3) . .
O22 Pr5 O19 147.8(4) . .
O20 Pr5 O19 60.9(3) . .
O23 Pr5 O19 102.4(3) . .
O51 Pr5 O21 70.4(4) . .
O24 Pr5 O21 148.7(4) . .
O22 Pr5 O21 58.8(3) . .
O20 Pr5 O21 59.5(3) . .
O23 Pr5 O21 102.3(3) . .
O19 Pr5 O21 103.2(3) . .
O51 Pr5 Cl16 84.0(3) . .
O24 Pr5 Cl16 70.9(3) . .
O22 Pr5 Cl16 72.8(3) . .
O20 Pr5 Cl16 148.7(3) . .
O23 Pr5 Cl16 64.3(2) . .
O19 Pr5 Cl16 127.6(3) . .
O21 Pr5 Cl16 128.7(2) . .
O51 Pr5 Cl15 135.1(4) . .
O24 Pr5 Cl15 83.7(3) . .
O22 Pr5 Cl15 83.8(3) . .
O20 Pr5 Cl15 83.1(3) . .
O23 Pr5 Cl15 64.0(2) . .
O19 Pr5 Cl15 64.0(2) . .
O21 Pr5 Cl15 65.0(2) . .
Cl16 Pr5 Cl15 128.21(11) . .
O51 Pr5 Cl17 78.5(3) . .
O24 Pr5 Cl17 69.8(3) . .
O22 Pr5 Cl17 148.2(3) . .
O20 Pr5 Cl17 72.9(3) . .
O23 Pr5 Cl17 128.1(3) . .
O19 Pr5 Cl17 64.0(3) . .
O21 Pr5 Cl17 129.3(3) . .
Cl16 Pr5 Cl17 84.70(12) . .
Cl15 Pr5 Cl17 128.00(12) . .
O51 Pr5 Sb14 139.6(3) . .
O24 Pr5 Sb14 31.0(2) . .
O22 Pr5 Sb14 89.8(3) . .
O20 Pr5 Sb14 146.4(2) . .
O23 Pr5 Sb14 32.3(2) . .
O19 Pr5 Sb14 85.5(2) . .
O21 Pr5 Sb14 133.5(2) . .
Cl16 Pr5 Sb14 55.66(9) . .
Cl15 Pr5 Sb14 79.34(7) . .
Cl17 Pr5 Sb14 95.95(10) . .
O51 Pr5 Sb16 100.7(3) . .
O24 Pr5 Sb16 90.6(2) . .
O22 Pr5 Sb16 30.1(3) . .
O20 Pr5 Sb16 143.8(2) . .
O23 Pr5 Sb16 33.0(2) . .
O19 Pr5 Sb16 133.9(2) . .
O21 Pr5 Sb16 84.3(2) . .
Cl16 Pr5 Sb16 57.25(8) . .
Cl15 Pr5 Sb16 79.54(7) . .
Cl17 Pr5 Sb16 141.54(10) . .
Sb14 Pr5 Sb16 59.66(3) . .
O25 Pr6 O34 114.6(4) . .
O25 Pr6 O30 120.1(4) . .
O34 Pr6 O30 119.5(3) . .
O25 Pr6 O33 146.0(4) . .
O34 Pr6 O33 59.6(3) . .
O30 Pr6 O33 60.9(3) . .
O25 Pr6 O19 61.6(4) . .
O34 Pr6 O19 144.2(3) . .
O30 Pr6 O19 59.9(3) . .
O33 Pr6 O19 102.3(3) . .
O25 Pr6 Cl19 144.7(3) . .
O34 Pr6 Cl19 75.4(3) . .
O30 Pr6 Cl19 74.8(2) . .
O33 Pr6 Cl19 69.1(3) . .
O19 Pr6 Cl19 130.2(3) . .
O25 Pr6 O31 57.9(4) . .
O34 Pr6 O31 58.0(3) . .
O30 Pr6 O31 146.0(3) . .
O33 Pr6 O31 101.0(3) . .
O19 Pr6 O31 101.3(3) . .
Cl19 Pr6 O31 128.5(2) . .
O25 Pr6 Cl18 71.0(3) . .
O34 Pr6 Cl18 70.1(3) . .
O30 Pr6 Cl18 151.0(3) . .
O33 Pr6 Cl18 126.5(3) . .
O19 Pr6 Cl18 130.0(2) . .
Cl19 Pr6 Cl18 82.37(13) . .
O31 Pr6 Cl18 63.0(3) . .
O25 Pr6 Cl20 74.1(3) . .
O34 Pr6 Cl20 150.9(3) . .
O30 Pr6 Cl20 71.2(2) . .
O33 Pr6 Cl20 128.9(3) . .
O19 Pr6 Cl20 64.9(2) . .
Cl19 Pr6 Cl20 82.54(13) . .
O31 Pr6 Cl20 129.5(2) . .
Cl18 Pr6 Cl20 88.43(12) . .
O25 Pr6 Cl15 81.9(3) . .
O34 Pr6 Cl15 80.0(3) . .
O30 Pr6 Cl15 84.0(2) . .
O33 Pr6 Cl15 64.2(3) . .
O19 Pr6 Cl15 64.2(2) . .
Cl19 Pr6 Cl15 133.27(12) . .
O31 Pr6 Cl15 62.0(2) . .
Cl18 Pr6 Cl15 124.98(12) . .
Cl20 Pr6 Cl15 129.13(11) . .
O25 Pr6 Sb22 30.8(3) . .
O34 Pr6 Sb22 142.0(3) . .
O30 Pr6 Sb22 89.4(2) . .
O33 Pr6 Sb22 133.7(2) . .
O19 Pr6 Sb22 33.0(2) . .
Cl19 Pr6 Sb22 140.09(10) . .
O31 Pr6 Sb22 84.1(2) . .
Cl18 Pr6 Sb22 97.07(9) . .
Cl20 Pr6 Sb22 57.58(8) . .
Cl15 Pr6 Sb22 79.12(7) . .
O25 Pr6 Sb13 90.2(3) . .
O34 Pr6 Sb13 144.9(3) . .
O30 Pr6 Sb13 30.0(2) . .
O33 Pr6 Sb13 85.9(2) . .
O19 Pr6 Sb13 31.7(2) . .
Cl19 Pr6 Sb13 99.00(10) . .
O31 Pr6 Sb13 131.5(2) . .
Cl18 Pr6 Sb13 144.41(9) . .
Cl20 Pr6 Sb13 56.87(8) . .
Cl15 Pr6 Sb13 79.51(8) . .
Sb22 Pr6 Sb13 59.40(3) . .
O42 Pr7 O29 139.1(5) 3_766 .
O42 Pr7 O28 76.5(5) 3_766 .
O29 Pr7 O28 119.4(4) . .
O42 Pr7 O35 76.4(4) 3_766 .
O29 Pr7 O35 116.8(4) . .
O28 Pr7 O35 119.2(4) . .
O42 Pr7 O32 71.4(5) 3_766 .
O29 Pr7 O32 149.5(4) . .
O28 Pr7 O32 60.7(4) . .
O35 Pr7 O32 59.3(3) . .
O42 Pr7 O23 130.2(4) 3_766 .
O29 Pr7 O23 60.8(3) . .
O28 Pr7 O23 60.4(3) . .
O35 Pr7 O23 145.4(3) . .
O32 Pr7 O23 104.1(3) . .
O42 Pr7 O33 128.6(4) 3_766 .
O29 Pr7 O33 59.4(3) . .
O28 Pr7 O33 146.4(3) . .
O35 Pr7 O33 59.1(3) . .
O32 Pr7 O33 102.6(3) . .
O23 Pr7 O33 101.1(3) . .
O42 Pr7 Cl21 79.0(4) 3_766 .
O29 Pr7 Cl21 71.7(3) . .
O28 Pr7 Cl21 73.1(3) . .
O35 Pr7 Cl21 148.4(3) . .
O32 Pr7 Cl21 129.3(3) . .
O23 Pr7 Cl21 66.1(2) . .
O33 Pr7 Cl21 127.9(2) . .
O42 Pr7 Cl15 138.2(4) 3_766 .
O29 Pr7 Cl15 82.6(3) . .
O28 Pr7 Cl15 84.5(3) . .
O35 Pr7 Cl15 81.4(3) . .
O32 Pr7 Cl15 66.9(3) . .
O23 Pr7 Cl15 64.1(2) . .
O33 Pr7 Cl15 61.9(2) . .
Cl21 Pr7 Cl15 130.17(12) . .
O42 Pr7 Cl22 80.7(4) 3_766 .
O29 Pr7 Cl22 69.1(3) . .
O28 Pr7 Cl22 150.9(3) . .
O35 Pr7 Cl22 71.7(3) . .
O32 Pr7 Cl22 127.6(3) . .
O23 Pr7 Cl22 127.5(3) . .
O33 Pr7 Cl22 62.8(2) . .
Cl21 Pr7 Cl22 85.00(15) . .
Cl15 Pr7 Cl22 124.67(12) . .
O42 Pr7 Sb14 136.1(3) 3_766 .
O29 Pr7 Sb14 30.9(3) . .
O28 Pr7 Sb14 88.5(3) . .
O35 Pr7 Sb14 144.1(2) . .
O32 Pr7 Sb14 135.0(3) . .
O23 Pr7 Sb14 31.9(2) . .
O33 Pr7 Sb14 85.1(2) . .
Cl21 Pr7 Sb14 57.04(9) . .
Cl15 Pr7 Sb14 79.00(8) . .
Cl22 Pr7 Sb14 95.62(11) . .
O42 Pr7 Sb15 134.8(4) 3_766 .
O29 Pr7 Sb15 29.1(3) . .
O28 Pr7 Sb15 145.3(2) . .
O35 Pr7 Sb15 87.7(2) . .
O32 Pr7 Sb15 134.1(3) . .
O23 Pr7 Sb15 85.0(2) . .
O33 Pr7 Sb15 32.3(2) . .
Cl21 Pr7 Sb15 95.82(10) . .
Cl15 Pr7 Sb15 78.03(7) . .
Cl22 Pr7 Sb15 54.11(10) . .
Sb14 Pr7 Sb15 59.01(3) . .
O43A Pr8 O36 135.7(9) 3_666 .
O43 Pr8 O36 94.0(7) 3_666 .
O43 Pr8 O44 53.7(8) 3_666 3_666
O36 Pr8 O44 139.8(8) . 3_666
O43A Pr8 O27 82.0(8) 3_666 .
O43 Pr8 O27 113.7(7) 3_666 .
O36 Pr8 O27 118.9(4) . .
O44 Pr8 O27 66.4(7) 3_666 .
O43A Pr8 O26 70.0(8) 3_666 .
O43 Pr8 O26 79.8(8) 3_666 .
O36 Pr8 O26 119.0(4) . .
O44 Pr8 O26 81.6(8) 3_666 .
O27 Pr8 O26 118.9(4) . .
O43A Pr8 O31 120.5(7) 3_666 .
O43 Pr8 O31 95.7(7) 3_666 .
O36 Pr8 O31 60.1(4) . .
O44 Pr8 O31 136.0(7) 3_666 .
O27 Pr8 O31 150.3(4) . .
O26 Pr8 O31 60.4(3) . .
O43 Pr8 C21 26.9(5) 3_666 3_666
O36 Pr8 C21 118.5(8) . 3_666
O44 Pr8 C21 26.8(5) 3_666 3_666
O27 Pr8 C21 90.5(7) . 3_666
O26 Pr8 C21 78.3(10) . 3_666
O31 Pr8 C21 116.6(8) . 3_666
O43A Pr8 O21 73.8(9) 3_666 .
O43 Pr8 O21 114.0(7) 3_666 .
O36 Pr8 O21 150.2(4) . .
O44 Pr8 O21 69.5(8) 3_666 .
O27 Pr8 O21 60.5(4) . .
O26 Pr8 O21 60.0(4) . .
O31 Pr8 O21 104.7(4) . .
C21 Pr8 O21 91.0(8) 3_666 .
O43A Pr8 Cl15 141.0(8) 3_666 .
O43 Pr8 Cl15 160.9(7) 3_666 .
O36 Pr8 Cl15 82.5(3) . .
O44 Pr8 Cl15 136.0(7) 3_666 .
O27 Pr8 Cl15 84.2(3) . .
O26 Pr8 Cl15 85.5(3) . .
O31 Pr8 Cl15 66.2(3) . .
C21 Pr8 Cl15 157.9(8) 3_666 .
O21 Pr8 Cl15 67.6(3) . .
O43A Pr8 O32 133.5(8) 3_666 .
O43 Pr8 O32 129.1(8) 3_666 .
O36 Pr8 O32 60.3(4) . .
O44 Pr8 O32 118.7(7) 3_666 .
O27 Pr8 O32 60.0(4) . .
O26 Pr8 O32 150.5(4) . .
O31 Pr8 O32 105.0(3) . .
C21 Pr8 O32 129.7(10) 3_666 .
O21 Pr8 O32 104.9(4) . .
Cl15 Pr8 O32 65.0(3) . .
O43A Pr8 Cl24 82.0(8) 3_666 .
O43 Pr8 Cl24 68.7(7) 3_666 .
O36 Pr8 Cl24 71.1(3) . .
O44 Pr8 Cl24 74.6(8) 3_666 .
O27 Pr8 Cl24 70.7(3) . .
O26 Pr8 Cl24 147.8(3) . .
O31 Pr8 Cl24 127.6(3) . .
C21 Pr8 Cl24 70.6(10) 3_666 .
O21 Pr8 Cl24 127.5(3) . .
Cl15 Pr8 Cl24 126.8(2) . .
O32 Pr8 Cl24 61.8(3) . .
O8 Sb1 O2 81.7(6) . .
O8 Sb1 O3 94.9(6) . .
O2 Sb1 O3 84.4(7) . .
O8 Sb1 Pr1 99.5(4) . .
O2 Sb1 Pr1 47.0(6) . .
O3 Sb1 Pr1 39.8(4) . .
O8 Sb2 O9 92.7(6) . .
O8 Sb2 O14 83.4(6) . .
O9 Sb2 O14 80.9(5) . .
O8 Sb2 Pr2 39.1(4) . .
O9 Sb2 Pr2 99.2(4) . .
O14 Sb2 Pr2 47.5(4) . .
O8 Sb2 Pr3 99.3(4) . .
O9 Sb2 Pr3 38.1(4) . .
O14 Sb2 Pr3 45.5(4) . .
Pr2 Sb2 Pr3 81.29(3) . .
O9 Sb3 O3 94.9(6) . .
O9 Sb3 O4 84.6(5) . .
O3 Sb3 O4 81.4(5) . .
O9 Sb3 Pr3 38.5(4) . .
O3 Sb3 Pr3 102.3(4) . .
O4 Sb3 Pr3 49.8(4) . .
O1 Sb4 O7 95.0(6) . .
O1 Sb4 O2 83.9(7) . .
O7 Sb4 O2 82.2(6) . .
O1 Sb4 Pr1 39.1(4) . .
O7 Sb4 Pr1 100.5(4) . .
O2 Sb4 Pr1 47.4(6) . .
O1 Sb4 Pr2 100.6(4) . .
O7 Sb4 Pr2 37.7(4) . .
O2 Sb4 Pr2 46.8(5) . .
Pr1 Sb4 Pr2 81.90(4) . .
O7 Sb5 O13 83.3(6) . .
O7 Sb5 O12 93.2(5) . .
O13 Sb5 O12 82.9(6) . .
O7 Sb5 Pr4 98.6(4) . .
O13 Sb5 Pr4 46.1(4) . .
O12 Sb5 Pr4 39.0(4) . .
O7 Sb5 Pr2 38.1(4) . .
O13 Sb5 Pr2 47.6(4) . .
O12 Sb5 Pr2 98.9(4) . .
Pr4 Sb5 Pr2 80.09(4) . .
O12 Sb6 O1 92.3(6) . .
O12 Sb6 O6 83.4(5) . .
O1 Sb6 O6 82.5(5) . .
O12 Sb6 Pr4 39.3(4) . .
O1 Sb6 Pr4 99.8(4) . .
O6 Sb6 Pr4 47.3(4) . .
O12 Sb6 Pr1 99.7(4) . .
O1 Sb6 Pr1 40.1(4) . .
O6 Sb6 Pr1 45.4(4) . .
Pr4 Sb6 Pr1 81.20(3) . .
O11 Sb7 O5 94.8(5) . .
O11 Sb7 O6 80.9(5) . .
O5 Sb7 O6 80.2(5) . .
O11 Sb7 Pr4 37.6(3) . .
O5 Sb7 Pr4 101.4(3) . .
O6 Sb7 Pr4 47.3(4) . .
O10 Sb8 O5 96.2(5) . .
O10 Sb8 O4 83.2(5) . .
O5 Sb8 O4 84.5(5) . .
O10 Sb8 Pr1 100.2(4) . .
O5 Sb8 Pr1 40.8(3) . .
O4 Sb8 Pr1 45.7(4) . .
O11 Sb9 O15 83.9(6) . .
O11 Sb9 O10 92.4(5) . .
O15 Sb9 O10 81.7(5) . .
O11 Sb9 Pr3 98.0(3) . .
O15 Sb9 Pr3 44.2(4) . .
O10 Sb9 Pr3 39.6(3) . .
O11 Sb9 Pr4 36.2(3) . .
O15 Sb9 Pr4 50.3(5) . .
O10 Sb9 Pr4 98.5(4) . .
Pr3 Sb9 Pr4 80.50(3) . .
O17 Sb10 O18 93.7(6) . .
O17 Sb10 O13 80.7(6) . .
O18 Sb10 O13 83.8(5) . .
O17 Sb10 Pr2 98.3(4) . .
O18 Sb10 Pr2 38.8(4) . .
O13 Sb10 Pr2 47.6(4) . .
O17 Sb10 Pr4 37.6(4) . .
O18 Sb10 Pr4 98.7(4) . .
O13 Sb10 Pr4 45.2(4) . .
Pr2 Sb10 Pr4 79.68(4) . .
O16 Sb11 O15 79.8(5) . .
O16 Sb11 O17 94.3(6) . .
O15 Sb11 O17 85.3(6) . .
O16 Sb11 Pr4 99.4(5) . .
O15 Sb11 Pr4 50.2(5) . .
O17 Sb11 Pr4 38.0(4) . .
O18 Sb12 O16 94.9(6) . .
O18 Sb12 O14 82.8(5) . .
O16 Sb12 O14 82.5(6) . .
O18 Sb12 Pr3 100.4(4) . .
O16 Sb12 Pr3 39.5(4) . .
O14 Sb12 Pr3 45.6(4) . .
O18 Sb12 Pr2 38.5(4) . .
O16 Sb12 Pr2 100.5(5) . .
O14 Sb12 Pr2 47.0(4) . .
Pr3 Sb12 Pr2 81.15(4) . .
O24 Sb13 O30 94.2(4) . .
O24 Sb13 O19 81.4(4) . .
O30 Sb13 O19 81.4(5) . .
O24 Sb13 Pr5 37.8(3) . .
O30 Sb13 Pr5 100.1(3) . .
O19 Sb13 Pr5 46.7(3) . .
O24 Sb13 Pr6 99.3(3) . .
O30 Sb13 Pr6 38.5(3) . .
O19 Sb13 Pr6 45.6(3) . .
Pr5 Sb13 Pr6 81.26(3) . .
O23 Sb14 O24 83.3(4) . .
O23 Sb14 O29 82.9(4) . .
O24 Sb14 O29 93.0(4) . .
O23 Sb14 Pr5 47.1(3) . .
O24 Sb14 Pr5 39.1(3) . .
O29 Sb14 Pr5 99.9(3) . .
O23 Sb14 Pr7 46.4(3) . .
O24 Sb14 Pr7 100.5(3) . .
O29 Sb14 Pr7 39.7(3) . .
Pr5 Sb14 Pr7 81.89(3) . .
O29 Sb15 O30 94.9(4) . .
O29 Sb15 O33 84.9(5) . .
O30 Sb15 O33 81.3(4) . .
O29 Sb15 Pr6 100.1(3) . .
O30 Sb15 Pr6 38.6(3) . .
O33 Sb15 Pr6 44.6(3) . .
O29 Sb15 Pr7 37.9(4) . .
O30 Sb15 Pr7 101.3(3) . .
O33 Sb15 Pr7 50.2(3) . .
Pr6 Sb15 Pr7 82.41(3) . .
O22 Sb16 O28 97.2(5) . .
O22 Sb16 O23 82.6(4) . .
O28 Sb16 O23 81.4(4) . .
O22 Sb16 Pr5 38.7(3) . .
O28 Sb16 Pr5 101.6(3) . .
O23 Sb16 Pr5 46.7(3) . .
O22 Sb16 Pr7 100.1(3) . .
O28 Sb16 Pr7 38.1(3) . .
O23 Sb16 Pr7 45.2(3) . .
Pr5 Sb16 Pr7 80.73(3) . .
O21 Sb17 O22 81.9(5) . .
O21 Sb17 O27 80.5(5) . .
O22 Sb17 O27 92.1(5) . .
O27 Sb18 O28 95.7(5) . .
O27 Sb18 O32 86.1(5) . .
O28 Sb18 O32 81.4(5) . .
O27 Sb18 Pr8 37.2(3) . .
O28 Sb18 Pr8 100.4(3) . .
O32 Sb18 Pr8 51.2(4) . .
O27 Sb18 Pr7 98.8(4) . .
O28 Sb18 Pr7 38.3(3) . .
O32 Sb18 Pr7 44.2(4) . .
Pr8 Sb18 Pr7 80.43(3) . .
O35 Sb19 O32 80.1(5) . .
O35 Sb19 O36 92.5(4) . .
O32 Sb19 O36 85.0(5) . .
O35 Sb19 Pr8 97.9(3) . .
O32 Sb19 Pr8 50.8(4) . .
O36 Sb19 Pr8 37.0(3) . .
O35 Sb20 O33 84.5(4) . .
O35 Sb20 O34 94.2(4) . .
O33 Sb20 O34 79.3(4) . .
O35 Sb20 Pr6 101.0(3) . .
O33 Sb20 Pr6 44.2(3) . .
O34 Sb20 Pr6 37.9(3) . .
O34 Sb21 O31 84.6(6) . .
O34 Sb21 O36 93.0(5) . .
O31 Sb21 O36 80.4(5) . .
O34 Sb21 Pr8 98.2(3) . .
O31 Sb21 Pr8 44.3(4) . .
O36 Sb21 Pr8 38.0(3) . .
O34 Sb21 Pr6 36.9(3) . .
O31 Sb21 Pr6 51.1(5) . .
O36 Sb21 Pr6 99.8(3) . .
Pr8 Sb21 Pr6 81.85(3) . .
O20 Sb22 O25 93.8(5) . .
O20 Sb22 O19 82.6(5) . .
O25 Sb22 O19 81.6(4) . .
O20 Sb22 Pr6 100.8(3) . .
O25 Sb22 Pr6 38.4(3) . .
O19 Sb22 Pr6 46.4(3) . .
O20 Sb22 Pr5 38.7(3) . .
O25 Sb22 Pr5 98.6(3) . .
O19 Sb22 Pr5 46.4(3) . .
Pr6 Sb22 Pr5 81.27(3) . .
O21 Sb23 O20 85.8(5) . .
O21 Sb23 O26 83.0(5) . .
O20 Sb23 O26 96.2(5) . .
O21 Sb23 Pr5 49.9(4) . .
O20 Sb23 Pr5 38.2(3) . .
O26 Sb23 Pr5 101.4(3) . .
O21 Sb23 Pr8 45.3(4) . .
O20 Sb23 Pr8 98.8(3) . .
O26 Sb23 Pr8 38.8(3) . .
Pr5 Sb23 Pr8 80.22(3) . .
O26 Sb24 O25 95.5(5) . .
O26 Sb24 O31 80.9(5) . .
O25 Sb24 O31 82.0(5) . .
O26 Sb24 Pr8 39.0(3) . .
O25 Sb24 Pr8 97.1(3) . .
O31 Sb24 Pr8 43.4(4) . .
N1 Fe1 N2 82.4(8) . .
N1 Fe1 N3 95.9(7) . .
N2 Fe1 N3 93.9(7) . .
N1 Fe1 N6 171.9(8) . .
N2 Fe1 N6 92.6(9) . .
N3 Fe1 N6 90.8(8) . .
N1 Fe1 N4 96.7(6) . .
N2 Fe1 N4 175.8(7) . .
N3 Fe1 N4 82.1(6) . .
N6 Fe1 N4 88.7(8) . .
N1 Fe1 N5 90.3(8) . .
N2 Fe1 N5 90.7(7) . .
N3 Fe1 N5 172.7(8) . .
N6 Fe1 N5 83.3(8) . .
N4 Fe1 N5 93.4(7) . .
N9 Fe2 N12 93.2(6) . .
N9 Fe2 N8 92.2(7) . .
N12 Fe2 N8 91.7(7) . .
N9 Fe2 N11 174.8(7) . .
N12 Fe2 N11 82.3(6) . .
N8 Fe2 N11 90.6(6) . .
N9 Fe2 N7 93.2(6) . .
N12 Fe2 N7 171.8(7) . .
N8 Fe2 N7 83.1(7) . .
N11 Fe2 N7 91.4(6) . .
N9 Fe2 N10 83.1(7) . .
N12 Fe2 N10 91.5(6) . .
N8 Fe2 N10 174.5(7) . .
N11 Fe2 N10 94.3(7) . .
N7 Fe2 N10 94.2(7) . .
N14 Fe3 N16 175.6(6) . .
N14 Fe3 N18 91.2(6) . .
N16 Fe3 N18 92.5(6) . .
N14 Fe3 N17 94.4(6) . .
N16 Fe3 N17 88.4(5) . .
N18 Fe3 N17 82.8(6) . .
N14 Fe3 N15 93.1(6) . .
N16 Fe3 N15 83.4(6) . .
N18 Fe3 N15 173.8(6) . .
N17 Fe3 N15 92.4(6) . .
N14 Fe3 N13 82.8(6) . .
N16 Fe3 N13 94.5(6) . .
N18 Fe3 N13 94.2(6) . .
N17 Fe3 N13 175.9(6) . .
N15 Fe3 N13 90.7(6) . .
Pr4 Cl1 Pr2 108.83(13) . .
Pr4 Cl1 Pr3 109.98(15) . .
Pr2 Cl1 Pr3 109.96(15) . .
Pr4 Cl1 Pr1 107.79(15) . .
Pr2 Cl1 Pr1 110.13(15) . .
Pr3 Cl1 Pr1 110.12(13) . .
Pr8 Cl15 Pr7 109.71(12) . .
Pr8 Cl15 Pr5 109.62(12) . .
Pr7 Cl15 Pr5 107.96(11) . .
Pr8 Cl15 Pr6 111.02(12) . .
Pr7 Cl15 Pr6 110.68(12) . .
Pr5 Cl15 Pr6 107.78(11) . .
Sb4 O1 Sb6 134.5(7) . .
Sb4 O1 Pr1 111.0(6) . .
Sb6 O1 Pr1 109.3(5) . .
Sb1 O2 Sb4 131.4(9) . .
Sb1 O2 Pr2 102.2(7) . .
Sb4 O2 Pr2 101.4(7) . .
Sb1 O2 Pr1 101.3(7) . .
Sb4 O2 Pr1 100.5(7) . .
Pr2 O2 Pr1 122.8(6) . .
Sb3 O3 Sb1 131.7(8) . .
Sb3 O3 Pr1 111.1(6) . .
Sb1 O3 Pr1 109.9(5) . .
Sb3 O4 Sb8 130.9(7) . .
Sb3 O4 Pr1 105.2(5) . .
Sb8 O4 Pr1 102.1(5) . .
Sb3 O4 Pr3 97.9(5) . .
Sb8 O4 Pr3 100.2(5) . .
Pr1 O4 Pr3 123.2(5) . .
Sb8 O5 Sb7 131.2(6) . .
Sb8 O5 Pr1 108.2(5) . .
Sb7 O5 Pr1 111.9(5) . .
Sb6 O6 Sb7 127.9(6) . .
Sb6 O6 Pr1 102.7(5) . .
Sb7 O6 Pr1 105.2(5) . .
Sb6 O6 Pr4 100.3(5) . .
Sb7 O6 Pr4 99.5(5) . .
Pr1 O6 Pr4 123.8(5) . .
Sb5 O7 Sb4 130.2(8) . .
Sb5 O7 Pr2 112.2(7) . .
Sb4 O7 Pr2 112.5(5) . .
Sb2 O8 Sb1 132.7(6) . .
Sb2 O8 Pr2 111.1(6) . .
Sb1 O8 Pr2 112.5(6) . .
Sb3 O9 Sb2 132.7(7) . .
Sb3 O9 Pr3 111.6(5) . .
Sb2 O9 Pr3 112.2(6) . .
Sb8 O10 Sb9 132.3(6) . .
Sb8 O10 Pr3 113.5(5) . .
Sb9 O10 Pr3 109.8(5) . .
Sb7 O11 Sb9 130.2(6) . .
Sb7 O11 Pr4 112.4(5) . .
Sb9 O11 Pr4 114.7(5) . .
Sb6 O12 Sb5 135.0(7) . .
Sb6 O12 Pr4 110.6(5) . .
Sb5 O12 Pr4 110.5(6) . .
Sb10 O13 Sb5 133.1(7) . .
Sb10 O13 Pr4 103.4(6) . .
Sb5 O13 Pr4 101.9(5) . .
Sb10 O13 Pr2 100.3(5) . .
Sb5 O13 Pr2 100.3(5) . .
Pr4 O13 Pr2 119.9(4) . .
Sb12 O14 Sb2 130.3(7) . .
Sb12 O14 Pr3 102.5(5) . .
Sb2 O14 Pr3 102.4(5) . .
Sb12 O14 Pr2 101.0(5) . .
Sb2 O14 Pr2 100.0(5) . .
Pr3 O14 Pr2 123.5(5) . .
Sb11 O15 Sb9 133.1(7) . .
Sb11 O15 Pr3 106.1(6) . .
Sb9 O15 Pr3 104.2(6) . .
Sb11 O15 Pr4 97.7(6) . .
Sb9 O15 Pr4 97.4(6) . .
Pr3 O15 Pr4 119.6(5) . .
Sb11 O16 Sb12 131.7(7) . .
Sb11 O16 Pr3 112.4(5) . .
Sb12 O16 Pr3 110.0(6) . .
Sb10 O17 Sb11 130.7(7) . .
Sb10 O17 Pr4 113.2(7) . .
Sb11 O17 Pr4 112.0(6) . .
Sb12 O18 Sb10 132.2(8) . .
Sb12 O18 Pr2 111.6(5) . .
Sb10 O18 Pr2 111.0(7) . .
Sb13 O19 Sb22 130.1(6) . .
Sb13 O19 Pr6 102.6(4) . .
Sb22 O19 Pr6 100.6(4) . .
Sb13 O19 Pr5 101.4(4) . .
Sb22 O19 Pr5 101.0(4) . .
Pr6 O19 Pr5 124.0(4) . .
Sb23 O20 Sb22 131.5(6) . .
Sb23 O20 Pr5 112.4(5) . .
Sb22 O20 Pr5 111.3(5) . .
Sb23 O21 Sb17 134.4(6) . .
Sb23 O21 Pr8 103.9(5) . .
Sb17 O21 Pr8 103.1(5) . .
Sb23 O21 Pr5 98.5(5) . .
Sb17 O21 Pr5 100.5(5) . .
Pr8 O21 Pr5 117.7(4) . .
Sb16 O22 Sb17 129.0(6) . .
Sb16 O22 Pr5 111.2(5) . .
Sb17 O22 Pr5 115.3(5) . .
Sb14 O23 Sb16 130.3(5) . .
Sb14 O23 Pr7 101.7(4) . .
Sb16 O23 Pr7 102.8(4) . .
Sb14 O23 Pr5 100.6(4) . .
Sb16 O23 Pr5 100.3(4) . .
Pr7 O23 Pr5 124.0(4) . .
Sb13 O24 Sb14 133.4(6) . .
Sb13 O24 Pr5 112.5(5) . .
Sb14 O24 Pr5 109.9(4) . .
Sb24 O25 Sb22 129.1(5) . .
Sb24 O25 Pr6 116.8(5) . .
Sb22 O25 Pr6 110.7(5) . .
Sb24 O26 Sb23 129.9(6) . .
Sb24 O26 Pr8 111.2(5) . .
Sb23 O26 Pr8 111.4(4) . .
Sb18 O27 Sb17 130.3(6) . .
Sb18 O27 Pr8 114.0(5) . .
Sb17 O27 Pr8 112.2(5) . .
Sb16 O28 Sb18 128.8(6) . .
Sb16 O28 Pr7 112.2(5) . .
Sb18 O28 Pr7 111.8(5) . .
Sb15 O29 Sb14 133.2(6) . .
Sb15 O29 Pr7 113.0(5) . .
Sb14 O29 Pr7 109.4(5) . .
Sb13 O30 Sb15 131.7(5) . .
Sb13 O30 Pr6 111.5(4) . .
Sb15 O30 Pr6 111.0(4) . .
Sb21 O31 Sb24 132.4(6) . .
Sb21 O31 Pr8 104.5(5) . .
Sb24 O31 Pr8 105.0(5) . .
Sb21 O31 Pr6 97.4(6) . .
Sb24 O31 Pr6 98.4(5) . .
Pr8 O31 Pr6 120.8(4) . .
Sb19 O32 Sb18 136.5(6) . .
Sb19 O32 Pr7 105.4(5) . .
Sb18 O32 Pr7 104.3(6) . .
Sb19 O32 Pr8 96.9(5) . .
Sb18 O32 Pr8 96.0(5) . .
Pr7 O32 Pr8 118.4(4) . .
Sb20 O33 Sb15 131.9(6) . .
Sb20 O33 Pr6 104.4(4) . .
Sb15 O33 Pr6 103.5(4) . .
Sb20 O33 Pr7 98.9(4) . .
Sb15 O33 Pr7 97.6(4) . .
Pr6 O33 Pr7 123.2(4) . .
Sb21 O34 Sb20 130.3(6) . .
Sb21 O34 Pr6 114.5(5) . .
Sb20 O34 Pr6 112.1(5) . .
Sb20 O35 Sb19 130.4(5) . .
Sb20 O35 Pr7 112.9(4) . .
Sb19 O35 Pr7 112.3(5) . .
Sb21 O36 Sb19 131.3(6) . .
Sb21 O36 Pr8 111.9(5) . .
Sb19 O36 Pr8 113.2(5) . .
C1 O37 Pr1 141.9(15) . .
C8 O39 C4 119.8(17) . .
C14 O42 Pr7 156.4(16) . 3_766
C22 O46 Pr4 155(2) . .
C29 O47 C25 117.5(16) . .
C36 O48 C27 116(2) . .
C42 O49 Pr1 151.4(16) . 1_655
C35 O51 Pr5 149.5(12) . .
C54 N1 C43 115.5(18) . .
C54 N1 Fe1 113.4(14) . .
C43 N1 Fe1 131.0(13) . .
C53 N2 C52 118(2) . .
C53 N2 Fe1 113.5(14) . .
C52 N2 Fe1 129(2) . .
C66 N3 C55 117.5(16) . .
C66 N3 Fe1 113.9(12) . .
C55 N3 Fe1 128.6(13) . .
C64 N4 C65 116.1(18) . .
C64 N4 Fe1 131.7(14) . .
C65 N4 Fe1 112.0(12) . .
C78 N5 C67 119(2) . .
C78 N5 Fe1 111.5(17) . .
C67 N5 Fe1 129.7(18) . .
C76 N6 C77 119(2) . .
C76 N6 Fe1 129.2(18) . .
C77 N6 Fe1 112.0(18) . .
C79 N7 C90 118.8(19) . .
C79 N7 Fe2 129.8(15) . .
C90 N7 Fe2 111.3(14) . .
C88 N8 C89 116.7(18) . .
C88 N8 Fe2 130.9(17) . .
C89 N8 Fe2 112.5(14) . .
C91 N9 C102 117.0(17) . .
C91 N9 Fe2 129.4(14) . .
C102 N9 Fe2 113.6(13) . .
C100 N10 C101 118.6(18) . .
C100 N10 Fe2 129.6(15) . .
C101 N10 Fe2 111.7(14) . .
C103 N11 C114 116.9(17) . .
C103 N11 Fe2 130.2(14) . .
C114 N11 Fe2 112.9(12) . .
C112 N12 C113 115.3(17) . .
C112 N12 Fe2 130.2(13) . .
C113 N12 Fe2 114.4(13) . .
C115 N13 C126 117.0(15) . .
C115 N13 Fe3 129.7(12) . .
C126 N13 Fe3 113.3(11) . .
C124 N14 C125 116.7(15) . .
C124 N14 Fe3 130.8(12) . .
C125 N14 Fe3 112.5(12) . .
C127 N15 C138 117.8(15) . .
C127 N15 Fe3 130.8(12) . .
C138 N15 Fe3 111.2(11) . .
C137 N16 C136 118.8(16) . .
C137 N16 Fe3 111.8(11) . .
C136 N16 Fe3 129.4(13) . .
C139 N17 C150 117.2(14) . .
C139 N17 Fe3 129.8(11) . .
C150 N17 Fe3 113.0(11) . .
C148 N18 C149 118.7(15) . .
C148 N18 Fe3 129.7(12) . .
C149 N18 Fe3 111.6(11) . .
O37 C1 O38 124(2) . .
O37 C1 C2 119(2) . .
O38 C1 C2 116(2) . .
C7 C2 C3 121.1(18) . .
C7 C2 C1 118(2) . .
C3 C2 C1 121.0(19) . .
C4 C3 C2 117.6(17) . .
C5 C4 O39 116.5(18) . .
C5 C4 C3 122.1(19) . .
O39 C4 C3 121.4(16) . .
C4 C5 C6 119.5(19) . .
C5 C6 O40 117(2) . .
C5 C6 O40A 124.8(18) . .
C5 C6 C7 119.9(18) . .
O40 C6 C7 117.9(19) . .
O40A C6 C7 114.2(19) . .
C2 C7 C6 119.5(19) . .
C9 C8 C13 119.3(18) . .
C9 C8 O39 119.3(18) . .
C13 C8 O39 121.4(18) . .
C8 C9 C10 121.2(18) . .
C11 C10 C9 118.7(17) . .
C12 C11 C10 120(2) . .
C12 C11 C14 124(2) . .
C10 C11 C14 116.5(18) . .
C11 C12 C13 121(2) . .
C8 C13 C12 120(2) . .
O42 C14 O41 124(2) . .
O42 C14 C11 119(2) . .
O41 C14 C11 117(2) . .
O46 C22 O45 125(2) . .
O46 C22 C23 118(2) . .
O45 C22 C23 117.3(18) . .
C24 C23 C28 119.5(19) . .
C24 C23 C22 119.5(17) . .
C28 C23 C22 120.9(18) . .
C25 C24 C23 120.4(18) . .
C24 C25 C26 124(2) . .
C24 C25 O47 120.6(17) . .
C26 C25 O47 115.1(18) . .
C25 C26 C27 114(2) . .
C28 C27 O48 117.4(19) . .
C28 C27 C26 124.6(18) . .
O48 C27 C26 117.8(19) . .
C27 C28 C23 116.7(19) . .
C30 C29 O47 115.3(17) . .
C30 C29 C34 120.0(17) . .
O47 C29 C34 124.6(16) . .
C29 C30 C31 118.9(18) . .
C32 C31 C30 120.9(16) . .
C33 C32 C31 119.2(17) . .
C33 C32 C35 119.5(16) . .
C31 C32 C35 121.1(15) . .
C34 C33 C32 120.8(17) . .
C33 C34 C29 120.1(16) . .
O52 C35 O51 125.7(18) . .
O52 C35 C32 119.0(17) . .
O51 C35 C32 115.2(16) . .
C41 C36 C37 119(3) . .
C41 C36 O48 116(2) . .
C37 C36 O48 124.9(18) . .
C38 C37 C36 118(2) . .
C37 C38 C39 122(2) . .
C40 C39 C38 119(2) . .
C40 C39 C42 117(2) . .
C38 C39 C42 125(2) . .
C39 C40 C41 120.1(19) . .
C40 C41 C36 122(3) . .
O49 C42 O50 124(2) . .
O49 C42 C39 119(2) . .
O50 C42 C39 117(2) . .
N1 C43 C44 124.1(18) . .
C45 C44 C43 118(2) . .
C44 C45 C46 121(2) . .
C54 C46 C45 117(2) . .
C54 C46 C47 119(3) . .
C45 C46 C47 124(3) . .
C46 C47 C48 119(3) . .
C49 C48 C47 122(2) . .
C53 C49 C48 118(3) . .
C53 C49 C50 117(3) . .
C48 C49 C50 125(2) . .
C51 C50 C49 120(2) . .
C50 C51 C52 120(2) . .
N2 C52 C51 121(3) . .
N2 C53 C49 123(2) . .
N2 C53 C54 114.9(19) . .
C49 C53 C54 122(3) . .
N1 C54 C46 124(2) . .
N1 C54 C53 116(2) . .
C46 C54 C53 120(2) . .
N3 C55 C56 121.1(19) . .
C55 C56 C57 121.0(19) . .
C56 C57 C58 118.2(18) . .
C66 C58 C59 122(2) . .
C66 C58 C57 117(2) . .
C59 C58 C57 121.2(19) . .
C60 C59 C58 117(2) . .
C59 C60 C61 124(2) . .
C62 C61 C60 127(2) . .
C62 C61 C65 116(2) . .
C60 C61 C65 117(2) . .
C63 C62 C61 120(2) . .
C62 C63 C64 122(2) . .
N4 C64 C63 122(2) . .
N4 C65 C66 116.4(18) . .
N4 C65 C61 124(2) . .
C66 C65 C61 120(2) . .
N3 C66 C58 124.7(18) . .
N3 C66 C65 114.9(17) . .
C58 C66 C65 120(2) . .
N5 C67 C68 121(3) . .
C69 C68 C67 121(3) . .
C68 C69 C70 119(3) . .
C78 C70 C69 118(3) . .
C78 C70 C71 117(3) . .
C69 C70 C71 125(3) . .
C72 C71 C70 119(3) . .
C71 C72 C73 122(3) . .
C77 C73 C74 121(3) . .
C77 C73 C72 118(3) . .
C74 C73 C72 121(3) . .
C75 C74 C73 117(3) . .
C74 C75 C76 118(3) . .
N6 C76 C75 123(3) . .
C73 C77 N6 121(3) . .
C73 C77 C78 122(3) . .
N6 C77 C78 116(3) . .
N5 C78 C70 123(3) . .
N5 C78 C77 117(3) . .
C70 C78 C77 120(3) . .
N7 C79 C80 122(2) . .
C81 C80 C79 119(2) . .
C82 C81 C80 120(3) . .
C81 C82 C90 117(2) . .
C81 C82 C83 126(3) . .
C90 C82 C83 118(3) . .
C84 C83 C82 122(3) . .
C83 C84 C85 121(2) . .
C89 C85 C86 118(3) . .
C89 C85 C84 117(3) . .
C86 C85 C84 124(2) . .
C87 C86 C85 119(2) . .
C88 C87 C86 118(3) . .
N8 C88 C87 126(3) . .
N8 C89 C85 122(2) . .
N8 C89 C90 115.1(19) . .
C85 C89 C90 123(3) . .
N7 C90 C82 124(2) . .
N7 C90 C89 117(2) . .
C82 C90 C89 119(2) . .
N9 C91 C92 123(2) . .
C91 C92 C93 118(2) . .
C94 C93 C92 121(2) . .
C93 C94 C102 116(2) . .
C93 C94 C95 127(2) . .
C102 C94 C95 117(2) . .
C96 C95 C94 122(2) . .
C95 C96 C97 123(2) . .
C98 C97 C101 118(2) . .
C98 C97 C96 125(2) . .
C101 C97 C96 117(2) . .
C99 C98 C97 118(2) . .
C98 C99 C100 122(3) . .
N10 C100 C99 121(2) . .
N10 C101 C97 123(2) . .
N10 C101 C102 117.1(18) . .
C97 C101 C102 120(2) . .
N9 C102 C94 125(2) . .
N9 C102 C101 114.4(18) . .
C94 C102 C101 121(2) . .
N11 C103 C104 123(2) . .
C105 C104 C103 118(2) . .
C104 C105 C106 120(2) . .
C105 C106 C114 119(2) . .
C105 C106 C107 123.6(19) . .
C114 C106 C107 118(2) . .
C108 C107 C106 120.8(19) . .
C107 C108 C109 121(2) . .
C113 C109 C110 117.0(18) . .
C113 C109 C108 119(2) . .
C110 C109 C108 124(2) . .
C111 C110 C109 118.3(19) . .
C110 C111 C112 121(2) . .
N12 C112 C111 122.8(19) . .
N12 C113 C109 125.7(19) . .
N12 C113 C114 114.0(16) . .
C109 C113 C114 120.3(17) . .
N11 C114 C106 122.4(19) . .
N11 C114 C113 116.2(16) . .
C106 C114 C113 121.5(18) . .
N13 C115 C116 123.1(18) . .
C117 C116 C115 118.8(19) . .
C116 C117 C118 120.7(19) . .
C117 C118 C126 117.0(19) . .
C117 C118 C119 126.9(19) . .
C126 C118 C119 116.0(18) . .
C120 C119 C118 124.3(19) . .
C119 C120 C121 119(2) . .
C122 C121 C125 116.0(18) . .
C122 C121 C120 123.4(18) . .
C125 C121 C120 120.4(18) . .
C121 C122 C123 119.7(18) . .
C124 C123 C122 120.6(18) . .
N14 C124 C123 121.8(16) . .
N14 C125 C121 125.1(17) . .
N14 C125 C126 116.8(15) . .
C121 C125 C126 118.1(16) . .
N13 C126 C118 123.2(16) . .
N13 C126 C125 114.6(15) . .
C118 C126 C125 122.1(16) . .
N15 C127 C128 123.2(16) . .
C129 C128 C127 119.0(17) . .
C128 C129 C130 119.2(19) . .
C129 C130 C138 118.1(18) . .
C129 C130 C131 125.0(18) . .
C138 C130 C131 116.8(17) . .
C132 C131 C130 121.5(18) . .
C131 C132 C133 122.8(17) . .
C134 C133 C137 117.9(18) . .
C134 C133 C132 125.4(16) . .
C137 C133 C132 116.7(16) . .
C135 C134 C133 118.3(17) . .
C134 C135 C136 121.1(18) . .
N16 C136 C135 121.8(19) . .
N16 C137 C133 122.0(16) . .
N16 C137 C138 118.0(15) . .
C133 C137 C138 120.0(17) . .
N15 C138 C130 122.6(16) . .
N15 C138 C137 115.3(16) . .
C130 C138 C137 122.2(17) . .
N17 C139 C140 123.2(16) . .
C141 C140 C139 119.6(16) . .
C140 C141 C142 119.8(16) . .
C141 C142 C150 116.5(16) . .
C141 C142 C143 125.9(16) . .
C150 C142 C143 117.6(16) . .
C144 C143 C142 121.1(16) . .
C143 C144 C145 121.6(17) . .
C149 C145 C146 117.1(17) . .
C149 C145 C144 118.9(17) . .
C146 C145 C144 124.0(17) . .
C147 C146 C145 118.0(18) . .
C146 C147 C148 122(2) . .
N18 C148 C147 120.3(19) . .
N18 C149 C145 123.3(16) . .
N18 C149 C150 116.9(14) . .
C145 C149 C150 119.6(15) . .
N17 C150 C142 123.7(15) . .
N17 C150 C149 115.2(14) . .
C142 C150 C149 121.0(14) . .
C151 N19 C162 117.0(18) . .
C151 N19 Fe4 126.9(14) . .
C162 N19 Fe4 115.1(13) . .
C151 N19 Fe4B 131.3(14) . .
C162 N19 Fe4B 110.3(13) . .
C160 N20 C161 118(2) . .
C160 N20 Fe4B 127.1(18) . .
C161 N20 Fe4B 113.7(13) . .
C160 N20 Fe4 129.3(18) . .
C161 N20 Fe4 112.4(13) . .
N19 C151 C152 121.1(19) . .
C153 C152 C151 120.6(19) . .
C152 C153 C154 119(2) . .
C162 C154 C153 117.8(18) . .
C162 C154 C155 117.8(19) . .
C153 C154 C155 124.4(19) . .
C156 C155 C154 121.2(19) . .
C155 C156 C157 123.2(18) . .
C158 C157 C161 116(2) . .
C158 C157 C156 127.0(19) . .
C161 C157 C156 117.1(18) . .
C159 C158 C157 119.5(19) . .
C158 C159 C160 121(2) . .
N20 C160 C159 122(2) . .
N20 C161 C157 124.4(18) . .
N20 C161 C162 116.5(18) . .
C157 C161 C162 119.0(19) . .
N19 C162 C154 124.5(19) . .
N19 C162 C161 113.9(19) . .
C154 C162 C161 121.5(19) . .
N24 Fe4 N22 169.6(11) . .
N24 Fe4 N21 92.7(11) . .
N22 Fe4 N21 83.3(12) . .
N24 Fe4 N23 81.2(9) . .
N22 Fe4 N23 89.3(11) . .
N21 Fe4 N23 92.0(10) . .
N24 Fe4 N19 94.3(9) . .
N22 Fe4 N19 95.6(11) . .
N21 Fe4 N19 95.9(10) . .
N23 Fe4 N19 171.2(8) . .
N24 Fe4 N20 88.4(8) . .
N22 Fe4 N20 96.2(10) . .
N21 Fe4 N20 176.1(11) . .
N23 Fe4 N20 91.8(7) . .
N19 Fe4 N20 80.3(7) . .
C174 N21 C163 117(2) . .
C174 N21 Fe4 114.6(19) . .
C163 N21 Fe4 128(3) . .
C172 N22 C173 119(3) . .
C172 N22 Fe4 131(2) . .
C173 N22 Fe4 109(2) . .
N21 C163 C164 120(4) . .
C165 C164 C163 121(4) . .
C164 C165 C166 121(4) . .
C167 C166 C174 117(4) . .
C167 C166 C165 128(3) . .
C174 C166 C165 115(4) . .
C168 C167 C166 126(4) . .
C167 C168 C169 115(4) . .
C173 C169 C168 122(3) . .
C173 C169 C170 121(3) . .
C168 C169 C170 117(3) . .
C171 C170 C169 112(4) . .
C170 C171 C172 124(4) . .
N22 C172 C171 123(4) . .
N22 C173 C174 121(3) . .
N22 C173 C169 121(3) . .
C174 C173 C169 117(3) . .
N21 C174 C173 111(3) . .
N21 C174 C166 126(3) . .
C173 C174 C166 123(3) . .
C186 N23 C175 109.8(16) . .
C186 N23 Fe4 117.8(14) . .
C175 N23 Fe4 132.3(14) . .
C184 N24 C185 124.2(19) . .
C184 N24 Fe4 125.4(16) . .
C185 N24 Fe4 110.3(17) . .
N23 C175 C176 132(2) . .
C177 C176 C175 107.8(17) . .
C176 C177 C178 130.4(18) . .
C186 C178 C177 107.9(19) . .
C186 C178 C179 118(2) . .
C177 C178 C179 134(2) . .
C180 C179 C178 119(2) . .
C179 C180 C181 123(2) . .
C180 C181 C185 120(2) . .
C180 C181 C182 118(2) . .
C185 C181 C182 121(2) . .
C183 C182 C181 118(2) . .
C182 C183 C184 122(2) . .
N24 C184 C183 116(2) . .
N24 C185 C186 122(2) . .
N24 C185 C181 117.8(18) . .
C186 C185 C181 120(2) . .
N23 C186 C185 108(2) . .
N23 C186 C178 132.5(17) . .
C185 C186 C178 119(2) . .
C187 N25 C191 121(3) . .
N25 C187 C188 121(2) . .
N25 C187 C192 121.0(14) . .
C188 C187 C192 118.2(13) . .
C189 C188 C187 119(3) . .
C190 C189 C188 120(3) . .
C189 C190 C191 119(3) . .
N25 C191 C190 121(3) . .
N20 Fe4B N24B 91.6(11) . .
N20 Fe4B N21B 168.0(11) . .
N24B Fe4B N21B 97.1(12) . .
N20 Fe4B N23B 100.7(9) . .
N24B Fe4B N23B 85.4(15) . .
N21B Fe4B N23B 88.3(7) . .
N20 Fe4B N22B 89.1(13) . .
N24B Fe4B N22B 176.2(14) . .
N21B Fe4B N22B 82.8(13) . .
N23B Fe4B N22B 90.8(13) . .
N20 Fe4B N19 82.2(8) . .
N24B Fe4B N19 99.9(12) . .
N21B Fe4B N19 88.1(7) . .
N23B Fe4B N19 173.9(13) . .
N22B Fe4B N19 83.9(10) . .
C74B N21B C63B 121(2) . .
C74B N21B Fe4B 114(2) . .
C63B N21B Fe4B 125.3(19) . .
C73B N22B C72B 114(2) . .
C73B N22B Fe4B 111(2) . .
C72B N22B Fe4B 134(2) . .
N21B C63B C64B 121(2) . .
C63B C64B C65B 119(2) . .
C64B C65B C66B 120(2) . .
C67B C66B C74B 115(3) . .
C67B C66B C65B 126(3) . .
C74B C66B C65B 119(2) . .
C66B C67B C68B 126(3) . .
C67B C68B C69B 115(3) . .
C68B C69B C73B 125(3) . .
C68B C69B C70B 122(3) . .
C73B C69B C70B 113(2) . .
C69B C70B C71B 126(2) . .
C72B C71B C70B 113(2) . .
N22B C72B C71B 127(2) . .
N22B C73B C74B 118(3) . .
N22B C73B C69B 127(2) . .
C74B C73B C69B 114(3) . .
N21B C74B C73B 114(3) . .
N21B C74B C66B 121(2) . .
C73B C74B C66B 125(3) . .
C86B N23B C75B 121(3) . .
C86B N23B Fe4B 113(2) . .
C75B N23B Fe4B 126(2) . .
C85B N24B C84B 118(3) . .
C85B N24B Fe4B 106(2) . .
C84B N24B Fe4B 136(2) . .
N23B C75B C76B 121(3) . .
C75B C76B C77B 119(3) . .
C76B C77B C78B 120(3) . .
C79B C78B C86B 112(3) . .
C79B C78B C77B 129(3) . .
C86B C78B C77B 119(3) . .
C80B C79B C78B 128(3) . .
C81B C80B C79B 112(3) . .
C80B C81B C85B 128(3) . .
C80B C81B C82B 116(3) . .
C85B C81B C82B 116(3) . .
C83B C82B C81B 122(3) . .
C84B C83B C82B 116(3) . .
N24B C84B C83B 124(3) . .
N24B C85B C86B 124(3) . .
N24B C85B C81B 124(3) . .
C86B C85B C81B 112(3) . .
N23B C86B C85B 111(3) . .
N23B C86B C78B 121(3) . .
C85B C86B C78B 128(3) . .
C15A O40A C6 111(2) . .
O40A C15A C16A 118(2) . .
O40A C15A C20A 122(2) . .
C16A C15A C20A 120.0 . .
C15A C16A C17A 120.0 . .
C18A C17A C16A 120.0 . .
C17A C18A C19A 120.0 . .
C17A C18A C21A 116.7(19) . .
C19A C18A C21A 122.2(19) . .
C20A C19A C18A 120.0 . .
C19A C20A C15A 120.0 . .
O44A C21A O43A 127(2) . .
O44A C21A C18A 118(2) . .
O43A C21A C18A 113(2) . .
C21A O43A Pr8 147(2) . 3_666
C15 O40 C6 119(2) . .
O40 C15 C16 124(2) . .
O40 C15 C20 116(2) . .
C16 C15 C20 120.0 . .
C15 C16 C17 120.0 . .
C18 C17 C16 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 C21 118(2) . .
C17 C18 C21 122(2) . .
C18 C19 C20 120.0 . .
C19 C20 C15 120.0 . .
O44 C21 O43 126(2) . .
O44 C21 C18 117(2) . .
O43 C21 C18 117(2) . .
O44 C21 Pr8 63.2(16) . 3_666
O43 C21 Pr8 63.3(16) . 3_666
C18 C21 Pr8 178(3) . 3_666
C21 O43 Pr8 89.7(17) . 3_666
C21 O44 Pr8 90.0(18) . 3_666
C204 N27 C200 121(3) . .
N27 C200 C201 121(3) . .
N27 C200 C199 120.9(15) . .
C201 C200 C199 118.3(14) . .
C200 C201 C202 119(3) . .
C203 C202 C201 120(3) . .
C202 C203 C204 119(3) . .
N27 C204 C203 121(3) . .
C215 N29 C216 62.5(13) 3_676 .
C215 N29 C212 177.7(16) 3_676 .
C216 N29 C212 120(2) . .
N29 C212 C213 122(2) . .
N29 C212 C211 120.3(13) . .
C213 C212 C211 118.0(12) . .
C214 C213 C212 118(2) . .
C213 C214 C215 121(2) . .
N29 C215 C214 177.1(14) 3_676 .
N29 C215 C216 59.2(12) 3_676 .
C214 C215 C216 118(2) . .
N29 C216 N29 180.0 3_676 .
N29 C216 C215 122(2) 3_676 3_676
N29 C216 C215 58(2) . 3_676
N29 C216 C215 58(2) 3_676 .
N29 C216 C215 122(2) . .
C215 C216 C215 179.996(12) 3_676 .
C206 N28 C210 121(3) . .
N28 C206 C207 121(3) . .
N28 C206 C205 120.9(15) . .
C207 C206 C205 118.3(14) . .
C208 C207 C206 119(3) . .
C207 C208 C209 120(3) . .
C208 C209 C210 119(3) . .
N28 C210 C209 121(3) . .
N26 N26 C193 65(4) 3_576 3_576
N26 N26 C193 57(4) 3_576 .
C193 N26 C193 123(5) 3_576 .
N26 N26 C197 163(7) 3_576 .
C193 N26 C197 113(6) 3_576 .
C193 N26 C197 121(3) . .
N26 N26 C198 128(7) 3_576 3_576
C193 N26 C198 66(5) 3_576 3_576
C193 N26 C198 161(5) . 3_576
C197 N26 C198 48(3) . 3_576
N26 C193 N26 57(5) 3_576 .
N26 C193 C194 163(6) 3_576 .
N26 C193 C194 121(3) . .
N26 C193 C198 67(5) 3_576 .
N26 C193 C198 120.9(15) . .
C194 C193 C198 118.3(14) . .
C193 C194 C195 119(3) . .
C196 C195 C194 120(3) . .
C197 C196 C195 119(3) . .
C198 C197 N26 75(6) 3_576 .
C198 C197 C196 157(6) 3_576 .
N26 C197 C196 121(3) . .
C197 C198 C193 105(5) 3_576 .
C197 C198 N26 58(4) 3_576 3_576
C193 C198 N26 48(3) . 3_576
C19F N26A C19B 120(3) . .
N26A C19B C19C 122(3) . .
N26A C19B C19G 120.5(15) . .
C19C C19B C19G 117.7(14) . .
C19D C19C C19B 118(3) . .
C19C C19D C19E 121(3) . .
C19D C19E C19F 118(3) . .
N26A C19F C19E 122(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O49 2.377(13) 1_455
Pr1 O37 2.418(16) .
Pr1 O1 2.501(13) .
Pr1 O5 2.522(11) .
Pr1 O3 2.530(14) .
Pr1 O6 2.672(13) .
Pr1 O4 2.687(13) .
Pr1 O2 2.77(2) .
Pr1 Cl1 2.991(5) .
Pr1 Cl2 2.994(6) .
Pr1 Sb6 3.6645(15) .
Pr1 Sb8 3.6687(15) .
Pr2 O7 2.458(15) .
Pr2 O18 2.475(14) .
Pr2 O8 2.490(12) .
Pr2 O14 2.756(14) .
Pr2 O2 2.762(17) .
Pr2 O13 2.770(12) .
Pr2 Cl5 2.867(9) .
Pr2 Cl4 2.892(7) .
Pr2 Cl1 2.933(5) .
Pr2 Cl3 2.964(6) .
Pr2 Sb2 3.6812(17) .
Pr2 Sb10 3.6896(17) .
Pr3 O8A 2.39(3) .
Pr3 O9 2.462(12) .
Pr3 O10 2.498(12) .
Pr3 O16 2.500(13) .
Pr3 O15 2.651(14) .
Pr3 O14 2.702(13) .
Pr3 O4 2.837(14) .
Pr3 Cl8 2.911(11) .
Pr3 Cl1 2.936(5) .
Pr3 Cl6 2.960(6) .
Pr3 Cl7 2.964(5) .
Pr3 Sb3 3.6781(17) .
Pr4 O46 2.321(12) .
Pr4 O11 2.413(12) .
Pr4 O17 2.466(14) .
Pr4 O12 2.472(13) .
Pr4 O13 2.710(14) .
Pr4 O6 2.726(14) .
Pr4 O15 2.880(18) .
Pr4 Cl1 2.901(4) .
Pr4 Cl10 2.954(5) .
Pr4 Cl9 2.990(5) .
Pr4 Sb6 3.6509(18) .
Pr4 Sb7 3.6584(15) .
Pr5 O51 2.335(12) .
Pr5 O24 2.442(11) .
Pr5 O22 2.459(11) .
Pr5 O20 2.481(11) .
Pr5 O23 2.714(10) .
Pr5 O19 2.731(11) .
Pr5 O21 2.870(13) .
Pr5 Cl16 2.956(4) .
Pr5 Cl15 2.962(4) .
Pr5 Cl17 2.983(5) .
Pr5 Sb14 3.6418(14) .
Pr5 Sb16 3.6670(13) .
Pr6 O25 2.434(10) .
Pr6 O34 2.455(11) .
Pr6 O30 2.464(11) .
Pr6 O33 2.665(10) .
Pr6 O19 2.698(11) .
Pr6 Cl19 2.890(4) .
Pr6 O31 2.920(16) .
Pr6 Cl18 2.969(4) .
Pr6 Cl20 2.971(4) .
Pr6 Cl15 2.972(4) .
Pr6 Sb22 3.6609(14) .
Pr6 Sb13 3.6829(13) .
Pr7 O42 2.366(11) 3_766
Pr7 O29 2.480(12) .
Pr7 O28 2.486(11) .
Pr7 O35 2.503(10) .
Pr7 O32 2.679(14) .
Pr7 O23 2.709(11) .
Pr7 O33 2.881(12) .
Pr7 Cl21 2.933(4) .
Pr7 Cl15 2.959(4) .
Pr7 Cl22 2.999(6) .
Pr7 Sb14 3.6648(14) .
Pr7 Sb15 3.7178(13) .
Pr8 O43A 2.36(3) 3_666
Pr8 O43 2.43(3) 3_666
Pr8 O36 2.431(11) .
Pr8 O44 2.43(3) 3_666
Pr8 O27 2.448(11) .
Pr8 O26 2.506(11) .
Pr8 O31 2.644(14) .
Pr8 C21 2.718(18) 3_666
Pr8 O21 2.727(13) .
Pr8 Cl15 2.900(4) .
Pr8 O32 2.898(15) .
Pr8 Cl24 2.997(7) .
Sb1 O8 1.985(16) .
Sb1 O2 1.990(15) .
Sb1 O3 1.993(13) .
Sb2 O8 1.959(15) .
Sb2 O9 1.983(13) .
Sb2 O14 2.010(13) .
Sb3 O9 1.973(14) .
Sb3 O3 1.986(14) .
Sb3 O4 1.983(12) .
Sb4 O1 1.971(13) .
Sb4 O7 1.996(15) .
Sb4 O2 1.996(16) .
Sb5 O7 1.979(13) .
Sb5 O13 1.997(14) .
Sb5 O12 1.997(13) .
Sb6 O12 1.954(14) .
Sb6 O1 1.978(13) .
Sb6 O6 1.990(11) .
Sb7 O11 1.980(12) .
Sb7 O5 1.997(10) .
Sb7 O6 2.031(12) .
Sb8 O10 1.969(12) .
Sb8 O5 1.989(11) .
Sb8 O4 1.997(12) .
Sb9 O11 1.985(12) .
Sb9 O15 1.996(13) .
Sb9 O10 1.998(11) .
Sb10 O17 1.975(15) .
Sb10 O18 1.988(13) .
Sb10 O13 1.990(14) .
Sb11 O16 1.977(13) .
Sb11 O15 1.991(13) .
Sb11 O17 2.002(17) .
Sb12 O18 1.984(16) .
Sb12 O16 1.992(14) .
Sb12 O14 1.997(14) .
Sb13 O24 1.972(9) .
Sb13 O30 1.978(10) .
Sb13 O19 1.985(11) .
Sb14 O23 1.979(11) .
Sb14 O24 1.994(10) .
Sb14 O29 1.997(12) .
Sb15 O29 1.966(11) .
Sb15 O30 1.999(9) .
Sb15 O33 2.002(11) .
Sb16 O22 1.972(11) .
Sb16 O28 1.989(11) .
Sb16 O23 2.027(10) .
Sb17 O21 2.008(11) .
Sb17 O22 2.022(11) .
Sb17 O27 2.042(12) .
Sb18 O27 1.947(13) .
Sb18 O28 1.999(12) .
Sb18 O32 2.009(11) .
Sb19 O35 1.993(10) .
Sb19 O32 1.998(12) .
Sb19 O36 2.010(12) .
Sb20 O35 1.983(10) .
Sb20 O33 1.995(11) .
Sb20 O34 2.000(11) .
Sb21 O34 1.960(11) .
Sb21 O31 1.962(11) .
Sb21 O36 1.985(11) .
Sb22 O20 1.988(10) .
Sb22 O25 2.006(11) .
Sb22 O19 2.029(11) .
Sb23 O21 1.965(12) .
Sb23 O20 1.971(11) .
Sb23 O26 1.991(12) .
Sb24 O26 1.981(10) .
Sb24 O25 1.996(12) .
Sb24 O31 2.012(11) .
Fe1 N1 1.943(18) .
Fe1 N2 1.957(18) .
Fe1 N3 1.960(15) .
Fe1 N6 1.973(19) .
Fe1 N4 1.993(16) .
Fe1 N5 2.000(16) .
Fe2 N9 1.955(15) .
Fe2 N12 1.956(16) .
Fe2 N8 1.962(16) .
Fe2 N11 1.973(15) .
Fe2 N7 1.980(17) .
Fe2 N10 1.987(15) .
Fe3 N14 1.959(14) .
Fe3 N16 1.983(14) .
Fe3 N18 1.983(15) .
Fe3 N17 1.982(13) .
Fe3 N15 1.984(14) .
Fe3 N13 1.986(16) .
O37 C1 1.21(3) .
O38 C1 1.29(3) .
O39 C8 1.37(2) .
O39 C4 1.38(2) .
O41 C14 1.28(3) .
O42 C14 1.20(3) .
O42 Pr7 2.366(11) 3_766
O45 C22 1.25(3) .
O46 C22 1.17(2) .
O47 C29 1.39(2) .
O47 C25 1.43(2) .
O48 C36 1.40(3) .
O48 C27 1.40(2) .
O49 C42 1.23(3) .
O49 Pr1 2.377(13) 1_655
O50 C42 1.26(3) .
O51 C35 1.24(2) .
O52 C35 1.24(2) .
N1 C54 1.36(3) .
N1 C43 1.37(2) .
N2 C53 1.36(3) .
N2 C52 1.37(3) .
N3 C66 1.37(2) .
N3 C55 1.37(3) .
N4 C64 1.32(3) .
N4 C65 1.36(3) .
N5 C78 1.34(3) .
N5 C67 1.34(3) .
N6 C76 1.31(3) .
N6 C77 1.36(3) .
N7 C79 1.32(2) .
N7 C90 1.37(3) .
N8 C88 1.34(3) .
N8 C89 1.38(3) .
N9 C91 1.33(2) .
N9 C102 1.38(2) .
N10 C100 1.31(3) .
N10 C101 1.36(3) .
N11 C103 1.33(3) .
N11 C114 1.37(2) .
N12 C112 1.33(2) .
N12 C113 1.37(2) .
N13 C115 1.34(2) .
N13 C126 1.34(2) .
N14 C124 1.35(2) .
N14 C125 1.36(2) .
N15 C127 1.30(2) .
N15 C138 1.38(2) .
N16 C137 1.33(2) .
N16 C136 1.33(2) .
N17 C139 1.33(2) .
N17 C150 1.360(19) .
N18 C148 1.34(2) .
N18 C149 1.37(2) .
C1 C2 1.48(3) .
C2 C7 1.37(3) .
C2 C3 1.41(3) .
C3 C4 1.39(3) .
C4 C5 1.37(2) .
C5 C6 1.38(3) .
C6 O40 1.384(15) .
C6 O40A 1.387(15) .
C6 C7 1.40(3) .
C8 C9 1.35(2) .
C8 C13 1.37(3) .
C9 C10 1.39(2) .
C10 C11 1.38(3) .
C11 C12 1.36(3) .
C11 C14 1.53(3) .
C12 C13 1.37(3) .
C22 C23 1.54(3) .
C23 C24 1.39(3) .
C23 C28 1.40(3) .
C24 C25 1.33(3) .
C25 C26 1.37(3) .
C26 C27 1.40(3) .
C27 C28 1.39(3) .
C29 C30 1.37(2) .
C29 C34 1.40(3) .
C30 C31 1.40(3) .
C31 C32 1.37(2) .
C32 C33 1.37(2) .
C32 C35 1.53(2) .
C33 C34 1.36(3) .
C36 C41 1.38(3) .
C36 C37 1.39(4) .
C37 C38 1.36(3) .
C38 C39 1.39(3) .
C39 C40 1.35(3) .
C39 C42 1.48(3) .
C40 C41 1.35(4) .
C43 C44 1.38(3) .
C44 C45 1.35(3) .
C45 C46 1.40(3) .
C46 C54 1.39(3) .
C46 C47 1.41(3) .
C47 C48 1.41(4) .
C48 C49 1.39(4) .
C49 C53 1.39(3) .
C49 C50 1.41(4) .
C50 C51 1.34(4) .
C51 C52 1.41(4) .
C53 C54 1.40(3) .
C55 C56 1.38(3) .
C56 C57 1.39(3) .
C57 C58 1.43(3) .
C58 C66 1.37(3) .
C58 C59 1.42(3) .
C59 C60 1.37(3) .
C60 C61 1.41(3) .
C61 C62 1.38(3) .
C61 C65 1.42(3) .
C62 C63 1.31(3) .
C63 C64 1.38(3) .
C65 C66 1.41(3) .
C67 C68 1.38(4) .
C68 C69 1.34(4) .
C69 C70 1.40(4) .
C70 C78 1.38(4) .
C70 C71 1.45(4) .
C71 C72 1.37(4) .
C72 C73 1.42(4) .
C73 C77 1.33(4) .
C73 C74 1.41(4) .
C74 C75 1.37(4) .
C75 C76 1.41(4) .
C77 C78 1.43(4) .
C79 C80 1.41(3) .
C80 C81 1.40(3) .
C81 C82 1.38(4) .
C82 C90 1.39(3) .
C82 C83 1.44(3) .
C83 C84 1.33(4) .
C84 C85 1.42(4) .
C85 C89 1.38(3) .
C85 C86 1.42(4) .
C86 C87 1.40(4) .
C87 C88 1.35(3) .
C89 C90 1.41(3) .
C91 C92 1.40(3) .
C92 C93 1.42(3) .
C93 C94 1.37(3) .
C94 C102 1.41(3) .
C94 C95 1.43(3) .
C95 C96 1.31(4) .
C96 C97 1.44(3) .
C97 C98 1.39(4) .
C97 C101 1.41(3) .
C98 C99 1.35(4) .
C99 C100 1.42(3) .
C101 C102 1.43(3) .
C103 C104 1.42(3) .
C104 C105 1.34(3) .
C105 C106 1.38(3) .
C106 C114 1.39(2) .
C106 C107 1.45(3) .
C107 C108 1.37(4) .
C108 C109 1.43(3) .
C109 C113 1.38(3) .
C109 C110 1.41(3) .
C110 C111 1.36(3) .
C111 C112 1.40(3) .
C113 C114 1.43(3) .
C115 C116 1.40(3) .
C116 C117 1.35(3) .
C117 C118 1.38(3) .
C118 C126 1.42(2) .
C118 C119 1.45(3) .
C119 C120 1.33(3) .
C120 C121 1.46(3) .
C121 C122 1.38(3) .
C121 C125 1.41(2) .
C122 C123 1.39(3) .
C123 C124 1.38(3) .
C125 C126 1.44(2) .
C127 C128 1.42(2) .
C128 C129 1.37(3) .
C129 C130 1.39(3) .
C130 C138 1.41(3) .
C130 C131 1.44(3) .
C131 C132 1.34(3) .
C132 C133 1.45(3) .
C133 C134 1.41(3) .
C133 C137 1.42(2) .
C134 C135 1.33(3) .
C135 C136 1.39(3) .
C137 C138 1.43(2) .
C139 C140 1.39(2) .
C140 C141 1.38(3) .
C141 C142 1.39(2) .
C142 C150 1.42(2) .
C142 C143 1.43(2) .
C143 C144 1.35(3) .
C144 C145 1.43(3) .
C145 C149 1.40(2) .
C145 C146 1.41(3) .
C146 C147 1.37(3) .
C147 C148 1.38(3) .
C149 C150 1.42(2) .
N19 C151 1.33(2) .
N19 C162 1.37(3) .
N19 Fe4 1.999(18) .
N19 Fe4B 2.05(2) .
N20 C160 1.32(3) .
N20 C161 1.36(3) .
N20 Fe4B 1.92(2) .
N20 Fe4 2.05(2) .
C151 C152 1.43(3) .
C152 C153 1.37(3) .
C153 C154 1.39(3) .
C154 C162 1.38(3) .
C154 C155 1.42(2) .
C155 C156 1.35(3) .
C156 C157 1.42(3) .
C157 C158 1.40(3) .
C157 C161 1.41(3) .
C158 C159 1.36(3) .
C159 C160 1.40(3) .
C161 C162 1.45(3) .
Fe4 N24 1.943(12) .
Fe4 N22 1.946(12) .
Fe4 N21 1.949(12) .
Fe4 N23 1.950(11) .
N21 C174 1.352(6) .
N21 C163 1.36(5) .
N22 C172 1.32(4) .
N22 C173 1.352(6) .
C163 C164 1.47(5) .
C164 C165 1.27(6) .
C165 C166 1.47(6) .
C166 C167 1.38(6) .
C166 C174 1.390(7) .
C167 C168 1.33(6) .
C168 C169 1.49(5) .
C169 C173 1.390(7) .
C169 C170 1.51(5) .
C170 C171 1.37(5) .
C171 C172 1.41(6) .
C173 C174 1.389(7) .
N23 C186 1.351(6) .
N23 C175 1.352(6) .
N24 C184 1.349(6) .
N24 C185 1.352(6) .
C175 C176 1.42(3) .
C176 C177 1.393(10) .
C177 C178 1.42(4) .
C178 C186 1.390(7) .
C178 C179 1.47(5) .
C179 C180 1.29(5) .
C180 C181 1.35(4) .
C181 C185 1.390(7) .
C181 C182 1.42(4) .
C182 C183 1.32(5) .
C183 C184 1.45(4) .
C185 C186 1.387(7) .
N25 C187 1.364(10) .
N25 C191 1.367(10) .
C187 C188 1.405(10) .
C187 C192 1.548(10) .
C188 C189 1.405(10) .
C189 C190 1.404(10) .
C190 C191 1.407(10) .
Fe4B N24B 1.944(12) .
Fe4B N21B 1.945(12) .
Fe4B N23B 1.946(12) .
Fe4B N22B 1.947(12) .
N21B C74B 1.353(6) .
N21B C63B 1.353(6) .
N22B C73B 1.354(6) .
N22B C72B 1.354(6) .
C63B C64B 1.393(10) .
C64B C65B 1.394(10) .
C65B C66B 1.394(10) .
C66B C67B 1.380(10) .
C66B C74B 1.388(6) .
C67B C68B 1.380(10) .
C68B C69B 1.383(10) .
C69B C73B 1.388(6) .
C69B C70B 1.396(10) .
C70B C71B 1.397(10) .
C71B C72B 1.397(10) .
C73B C74B 1.384(7) .
N23B C86B 1.353(6) .
N23B C75B 1.352(6) .
N24B C85B 1.352(6) .
N24B C84B 1.352(6) .
C75B C76B 1.393(10) .
C76B C77B 1.394(10) .
C77B C78B 1.394(10) .
C78B C79B 1.384(10) .
C78B C86B 1.388(6) .
C79B C80B 1.384(10) .
C80B C81B 1.383(10) .
C81B C85B 1.388(6) .
C81B C82B 1.396(10) .
C82B C83B 1.394(10) .
C83B C84B 1.394(10) .
C85B C86B 1.385(7) .
O40A C15A 1.383(15) .
C15A C16A 1.3900 .
C15A C20A 1.3900 .
C16A C17A 1.3900 .
C17A C18A 1.3900 .
C18A C19A 1.3900 .
C18A C21A 1.550(10) .
C19A C20A 1.3900 .
C21A O44A 1.22(2) .
C21A O43A 1.22(2) .
O43A Pr8 2.36(3) 3_666
O40 C15 1.384(15) .
C15 C16 1.3900 .
C15 C20 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C18 C21 1.549(10) .
C19 C20 1.3900 .
C21 O44 1.22(2) .
C21 O43 1.23(2) .
C21 Pr8 2.718(18) 3_666
O43 Pr8 2.43(3) 3_666
O44 Pr8 2.43(3) 3_666
N27 C204 1.365(10) .
N27 C200 1.365(10) .
C199 C200 1.548(10) .
C200 C201 1.405(10) .
C201 C202 1.406(10) .
C202 C203 1.406(10) .
C203 C204 1.406(10) .
N29 C215 1.35(5) 3_676
N29 C216 1.363(10) .
N29 C212 1.368(10) .
C211 C212 1.551(10) .
C212 C213 1.405(10) .
C213 C214 1.403(10) .
C214 C215 1.403(10) .
C215 N29 1.35(5) 3_676
C215 C216 1.408(10) .
C216 N29 1.363(10) 3_676
C216 C215 1.407(10) 3_676
N28 C206 1.365(10) .
N28 C210 1.366(10) .
C205 C206 1.548(10) .
C206 C207 1.404(10) .
C207 C208 1.405(10) .
C208 C209 1.406(10) .
C209 C210 1.406(10) .
N26 N26 1.26(11) 3_576
N26 C193 1.26(8) 3_576
N26 C193 1.365(10) .
N26 C197 1.367(10) .
N26 C198 1.56(11) 3_576
C193 N26 1.26(8) 3_576
C193 C194 1.404(10) .
C193 C198 1.549(10) .
C194 C195 1.407(10) .
C195 C196 1.407(10) .
C196 C197 1.404(10) .
C197 C198 1.20(8) 3_576
C198 C197 1.20(8) 3_576
C198 N26 1.56(11) 3_576
N26A C19F 1.366(10) .
N26A C19B 1.366(10) .
C19B C19C 1.409(10) .
C19B C19G 1.551(10) .
C19C C19D 1.403(10) .
C19D C19E 1.405(10) .
C19E C19F 1.405(10) .
