#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:41:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179488 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/85/4338504.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_4338504
loop_
_publ_author_name
'Correa-Ascencio, Marisol'
'Galván-Miranda, Elizabeth K'
'Rascón-Cruz, Fernando'
'Jiménez-Sandoval, Omar'
'Jiménez-Sandoval, Sergio J'
'Cea-Olivares, Raymundo'
'Jancik, Vojtech'
'Toscano, R. Alfredo'
'García-Montalvo, Verónica'
_publ_section_title
;
 Lanthanide(III) complexes with
 4,5-bis(diphenylphosphinoyl)-1,2,3-triazolate and the use of
 1,10-phenanthroline as auxiliary ligand.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4109
_journal_page_last               4116
_journal_paper_doi               10.1021/ic902120e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'2(C82 H72 La N9 O8 P6 S2), 2(C2 H6 O S), C H3 O S'
_chemical_formula_sum            'C169 H159 La2 N18 O19 P12 S7'
_chemical_formula_weight         3620.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.769(2)
_cell_angle_beta                 99.367(2)
_cell_angle_gamma                92.057(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8502(14)
_cell_length_b                   13.6418(16)
_cell_length_c                   27.146(3)
_cell_measurement_reflns_used    5027
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.33
_cell_volume                     4270.9(9)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23C (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_sigmaI/netI    0.1500
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35310
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_correction_T_min  0.8601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1857
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.797
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1217
_refine_ls_number_reflns         15634
_refine_ls_number_restraints     591
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0546P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                9666
_reflns_number_total             15634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902120e_si_001.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338504
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.71174(3) 0.89696(3) 0.739927(15) 0.02377(12) Uani 1 1 d D . .
P1 P 0.75124(15) 0.63488(13) 0.74449(7) 0.0328(4) Uani 1 1 d D . .
P2 P 0.49860(17) 0.46773(13) 0.77696(8) 0.0402(5) Uani 1 1 d . . .
P3 P 0.57018(16) 0.79469(14) 0.59886(7) 0.0351(4) Uani 1 1 d . . .
P4 P 0.89264(15) 0.88646(14) 0.62946(7) 0.0351(4) Uani 1 1 d . . .
P5 P 0.99351(15) 0.99049(13) 0.83412(7) 0.0344(4) Uani 1 1 d . . .
P6 P 0.70816(15) 0.96439(14) 0.88417(7) 0.0336(4) Uani 1 1 d . . .
O1 O 0.8028(4) 0.7359(3) 0.74328(18) 0.0389(12) Uani 1 1 d . A .
O2 O 0.6032(4) 0.4121(4) 0.7741(2) 0.0583(15) Uani 1 1 d . B .
O3 O 0.6093(4) 0.8247(3) 0.65485(16) 0.0393(12) Uani 1 1 d . C .
O4 O 0.8370(4) 0.9086(3) 0.67501(16) 0.0389(12) Uani 1 1 d . C .
O5 O 0.9012(3) 0.9362(3) 0.79385(16) 0.0349(11) Uani 1 1 d . C .
O6 O 0.6843(4) 0.9416(3) 0.82787(16) 0.0403(12) Uani 1 1 d . C .
N1 N 0.5765(4) 0.7442(4) 0.7574(2) 0.0293(13) Uani 1 1 d . A .
N2 N 0.4706(5) 0.7466(4) 0.7675(2) 0.0379(14) Uani 1 1 d . . .
N3 N 0.4333(5) 0.6580(4) 0.7750(2) 0.0372(14) Uani 1 1 d . A .
C4 C 0.5191(6) 0.5958(5) 0.7705(3) 0.0355(17) Uani 1 1 d . A .
C5 C 0.6106(5) 0.6509(5) 0.7593(2) 0.0290(15) Uani 1 1 d . A .
C6 C 0.7434(14) 0.5571(11) 0.6842(4) 0.0457(19) Uani 0.70(2) 1 d PDU A 1
C7 C 0.7888(13) 0.5944(10) 0.6465(5) 0.058(2) Uani 0.70(2) 1 d PDU A 1
H7 H 0.8222 0.6587 0.6523 0.070 Uiso 0.70(2) 1 calc PR A 1
C8 C 0.7840(16) 0.5352(9) 0.6002(5) 0.067(3) Uani 0.70(2) 1 d PDU A 1
H8 H 0.8124 0.5606 0.5744 0.081 Uiso 0.70(2) 1 calc PR A 1
C9 C 0.7380(15) 0.4393(9) 0.5916(5) 0.066(3) Uani 0.70(2) 1 d PDU A 1
H9 H 0.7425 0.3975 0.5616 0.079 Uiso 0.70(2) 1 calc PR A 1
C10 C 0.6853(15) 0.4056(11) 0.6276(5) 0.064(3) Uani 0.70(2) 1 d PDU A 1
H10 H 0.6437 0.3446 0.6203 0.077 Uiso 0.70(2) 1 calc PR A 1
C11 C 0.6943(14) 0.4632(11) 0.6749(5) 0.057(2) Uani 0.70(2) 1 d PDU A 1
H11 H 0.6663 0.4372 0.7006 0.068 Uiso 0.70(2) 1 calc PR A 1
C6B C 0.749(3) 0.557(2) 0.6841(9) 0.051(3) Uani 0.30(2) 1 d PDU A 2
C7B C 0.829(3) 0.588(2) 0.6573(11) 0.058(3) Uani 0.30(2) 1 d PDU A 2
H7B H 0.8700 0.6482 0.6696 0.069 Uiso 0.30(2) 1 calc PR A 2
C8B C 0.850(3) 0.533(2) 0.6131(11) 0.065(3) Uani 0.30(2) 1 d PDU A 2
H8B H 0.9035 0.5572 0.5956 0.078 Uiso 0.30(2) 1 calc PR A 2
C9B C 0.792(3) 0.444(2) 0.5954(11) 0.065(3) Uani 0.30(2) 1 d PDU A 2
H9B H 0.8060 0.4055 0.5658 0.078 Uiso 0.30(2) 1 calc PR A 2
C10B C 0.714(3) 0.410(2) 0.6216(13) 0.063(3) Uani 0.30(2) 1 d PDU A 2
H10B H 0.6787 0.3462 0.6114 0.075 Uiso 0.30(2) 1 calc PR A 2
C11B C 0.686(3) 0.470(2) 0.6633(12) 0.055(3) Uani 0.30(2) 1 d PDU A 2
H11B H 0.6233 0.4511 0.6772 0.066 Uiso 0.30(2) 1 calc PR A 2
C12 C 0.8340(6) 0.5743(5) 0.7909(3) 0.0386(18) Uani 1 1 d . A .
C13 C 0.9241(7) 0.5188(6) 0.7772(3) 0.060(2) Uani 1 1 d . . .
H13 H 0.9375 0.5099 0.7440 0.071 Uiso 1 1 calc R A .
C14 C 0.9921(8) 0.4779(7) 0.8133(4) 0.080(3) Uani 1 1 d . A .
H14 H 1.0532 0.4422 0.8045 0.096 Uiso 1 1 calc R . .
C15 C 0.9734(8) 0.4879(7) 0.8610(4) 0.082(3) Uani 1 1 d . . .
H15 H 1.0210 0.4590 0.8848 0.098 Uiso 1 1 calc R A .
C16 C 0.8853(9) 0.5398(9) 0.8748(4) 0.099(4) Uani 1 1 d . A .
H16 H 0.8708 0.5452 0.9077 0.119 Uiso 1 1 calc R . .
C17 C 0.8162(7) 0.5851(7) 0.8390(3) 0.065(3) Uani 1 1 d . . .
H17 H 0.7575 0.6231 0.8486 0.078 Uiso 1 1 calc R A .
C18 C 0.368(4) 0.425(4) 0.729(2) 0.044(7) Uani 0.40(5) 1 d PDU B 1
C19 C 0.375(4) 0.338(3) 0.6957(17) 0.056(7) Uani 0.40(5) 1 d PDU B 1
H19 H 0.4414 0.3036 0.6985 0.067 Uiso 0.40(5) 1 calc PR B 1
C20 C 0.280(4) 0.301(3) 0.6577(17) 0.075(9) Uani 0.40(5) 1 d PDU B 1
H20 H 0.2817 0.2408 0.6366 0.090 Uiso 0.40(5) 1 calc PR B 1
C21 C 0.188(4) 0.357(3) 0.6529(15) 0.079(9) Uani 0.40(5) 1 d PDU B 1
H21 H 0.1297 0.3360 0.6255 0.095 Uiso 0.40(5) 1 calc PR B 1
C22 C 0.174(4) 0.440(3) 0.6853(17) 0.073(8) Uani 0.40(5) 1 d PDU B 1
H22 H 0.1064 0.4726 0.6819 0.087 Uiso 0.40(5) 1 calc PR B 1
C23 C 0.267(4) 0.476(3) 0.7242(16) 0.049(7) Uani 0.40(5) 1 d PDU B 1
H23 H 0.2609 0.5336 0.7467 0.059 Uiso 0.40(5) 1 calc PR B 1
C18B C 0.392(3) 0.411(3) 0.7269(15) 0.039(5) Uani 0.60(5) 1 d PDU B 2
C19B C 0.414(3) 0.324(2) 0.6969(12) 0.058(6) Uani 0.60(5) 1 d PDU B 2
H19B H 0.4827 0.2942 0.7041 0.070 Uiso 0.60(5) 1 calc PR B 2
C20B C 0.330(3) 0.2835(19) 0.6553(10) 0.071(6) Uani 0.60(5) 1 d PDU B 2
H20B H 0.3439 0.2258 0.6346 0.086 Uiso 0.60(5) 1 calc PR B 2
C21B C 0.231(3) 0.327(2) 0.6450(9) 0.071(7) Uani 0.60(5) 1 d PDU B 2
H21B H 0.1764 0.2970 0.6176 0.085 Uiso 0.60(5) 1 calc PR B 2
C22B C 0.205(2) 0.413(2) 0.6731(9) 0.057(5) Uani 0.60(5) 1 d PDU B 2
H22B H 0.1363 0.4413 0.6651 0.069 Uiso 0.60(5) 1 calc PR B 2
C23B C 0.288(2) 0.456(2) 0.7147(12) 0.050(5) Uani 0.60(5) 1 d PDU B 2
H23B H 0.2740 0.5145 0.7344 0.060 Uiso 0.60(5) 1 calc PR B 2
C24 C 0.4509(6) 0.4682(5) 0.8369(3) 0.0382(18) Uani 1 1 d . B .
C25 C 0.3482(7) 0.5041(6) 0.8470(3) 0.059(2) Uani 1 1 d . . .
H25 H 0.2995 0.5298 0.8224 0.071 Uiso 1 1 calc R B .
C26 C 0.3182(8) 0.5019(7) 0.8936(3) 0.065(2) Uani 1 1 d . B .
H26 H 0.2491 0.5266 0.9003 0.078 Uiso 1 1 calc R . .
C27 C 0.3868(11) 0.4647(7) 0.9299(4) 0.085(3) Uani 1 1 d . . .
H27 H 0.3646 0.4631 0.9611 0.102 Uiso 1 1 calc R B .
C28 C 0.4893(11) 0.4290(8) 0.9208(4) 0.098(4) Uani 1 1 d . B .
H28 H 0.5374 0.4042 0.9460 0.117 Uiso 1 1 calc R . .
C29 C 0.5215(8) 0.4302(7) 0.8735(3) 0.071(3) Uani 1 1 d . . .
H29 H 0.5905 0.4052 0.8669 0.085 Uiso 1 1 calc R B .
N30 N 0.8477(5) 0.7925(4) 0.5328(2) 0.0453(16) Uani 1 1 d . . .
N31 N 0.7644(6) 0.7453(5) 0.4973(2) 0.0506(17) Uani 1 1 d . C .
N32 N 0.6655(5) 0.7405(5) 0.5152(2) 0.0477(16) Uani 1 1 d . . .
C33 C 0.6858(6) 0.7838(5) 0.5643(2) 0.0356(17) Uani 1 1 d . C .
C34 C 0.8028(6) 0.8174(5) 0.5754(2) 0.0315(16) Uani 1 1 d . C .
C35 C 1.0176(6) 0.8162(5) 0.6426(3) 0.0394(18) Uani 1 1 d . C .
C36 C 1.0473(7) 0.7992(6) 0.6922(3) 0.056(2) Uani 1 1 d . . .
H36 H 1.0053 0.8249 0.7168 0.067 Uiso 1 1 calc R C .
C37 C 1.1410(7) 0.7429(7) 0.7047(3) 0.068(3) Uani 1 1 d . C .
H37 H 1.1609 0.7301 0.7376 0.081 Uiso 1 1 calc R . .
C38 C 1.2036(7) 0.7066(6) 0.6684(3) 0.059(2) Uani 1 1 d . . .
H38 H 1.2673 0.6711 0.6770 0.071 Uiso 1 1 calc R C .
C39 C 1.1730(7) 0.7224(7) 0.6199(3) 0.067(3) Uani 1 1 d . C .
H39 H 1.2155 0.6970 0.5954 0.081 Uiso 1 1 calc R . .
C40 C 1.0796(7) 0.7756(6) 0.6068(3) 0.058(2) Uani 1 1 d . . .
H40 H 1.0580 0.7842 0.5733 0.069 Uiso 1 1 calc R C .
C41 C 0.9331(6) 1.0010(5) 0.6092(3) 0.0388(18) Uani 1 1 d . C .
C42 C 0.8766(8) 1.0827(6) 0.6234(4) 0.078(3) Uani 1 1 d . . .
H42 H 0.8246 1.0784 0.6453 0.094 Uiso 1 1 calc R C .
C43 C 0.8930(10) 1.1710(8) 0.6069(5) 0.101(4) Uani 1 1 d . C .
H43 H 0.8552 1.2267 0.6179 0.122 Uiso 1 1 calc R . .
C44 C 0.9691(9) 1.1741(7) 0.5727(4) 0.076(3) Uani 1 1 d . . .
H44 H 0.9782 1.2316 0.5589 0.092 Uiso 1 1 calc R C .
C45 C 1.0283(9) 1.0967(8) 0.5595(4) 0.084(3) Uani 1 1 d . C .
H45 H 1.0818 1.1021 0.5384 0.101 Uiso 1 1 calc R . .
C46 C 1.0113(8) 1.0075(7) 0.5770(4) 0.078(3) Uani 1 1 d . . .
H46 H 1.0520 0.9529 0.5671 0.093 Uiso 1 1 calc R C .
C47 C 0.4817(6) 0.8855(6) 0.5731(3) 0.0430(19) Uani 1 1 d . C .
C48 C 0.5304(8) 0.9807(7) 0.5784(4) 0.072(3) Uani 1 1 d . . .
H48 H 0.6063 0.9949 0.5941 0.087 Uiso 1 1 calc R C .
C49 C 0.4667(10) 1.0558(8) 0.5604(4) 0.091(4) Uani 1 1 d . C .
H49 H 0.4996 1.1201 0.5645 0.110 Uiso 1 1 calc R . .
C50 C 0.3545(12) 1.0340(10) 0.5366(5) 0.103(4) Uani 1 1 d . . .
H50 H 0.3115 1.0835 0.5243 0.123 Uiso 1 1 calc R C .
C51 C 0.3087(9) 0.9429(11) 0.5315(4) 0.099(4) Uani 1 1 d . C .
H51 H 0.2329 0.9291 0.5157 0.119 Uiso 1 1 calc R . .
C52 C 0.3703(7) 0.8665(7) 0.5491(3) 0.070(3) Uani 1 1 d . . .
H52 H 0.3359 0.8027 0.5445 0.084 Uiso 1 1 calc R C .
C53 C 0.4909(6) 0.6772(5) 0.5859(2) 0.0351(17) Uani 1 1 d . C .
C54 C 0.4500(7) 0.6274(6) 0.5374(3) 0.065(3) Uani 1 1 d . . .
H54 H 0.4598 0.6565 0.5094 0.078 Uiso 1 1 calc R C .
C55 C 0.3948(8) 0.5344(7) 0.5309(3) 0.070(3) Uani 1 1 d . C .
H55 H 0.3678 0.5008 0.4984 0.084 Uiso 1 1 calc R . .
C56 C 0.3790(7) 0.4909(6) 0.5719(4) 0.062(2) Uani 1 1 d . . .
H56 H 0.3418 0.4282 0.5674 0.074 Uiso 1 1 calc R C .
C57 C 0.4187(7) 0.5408(6) 0.6190(3) 0.060(2) Uani 1 1 d . C .
H57 H 0.4094 0.5113 0.6470 0.072 Uiso 1 1 calc R . .
C58 C 0.4719(6) 0.6332(6) 0.6263(3) 0.047(2) Uani 1 1 d . . .
H58 H 0.4956 0.6670 0.6590 0.056 Uiso 1 1 calc R C .
N59 N 0.8601(5) 1.0768(5) 0.9577(2) 0.0520(17) Uani 1 1 d . . .
N60 N 0.9681(6) 1.1156(5) 0.9687(3) 0.062(2) Uani 1 1 d . C .
N61 N 1.0210(5) 1.0936(5) 0.9293(3) 0.0564(18) Uani 1 1 d . . .
C62 C 0.9463(6) 1.0377(5) 0.8910(3) 0.0362(17) Uani 1 1 d . C .
C63 C 0.8426(6) 1.0290(5) 0.9100(3) 0.0384(18) Uani 1 1 d . C .
C64 C 0.7014(6) 0.8554(5) 0.9126(2) 0.0337(16) Uani 1 1 d . C .
C65 C 0.6062(6) 0.7864(6) 0.8941(3) 0.0447(19) Uani 1 1 d . . .
H65 H 0.5502 0.7987 0.8679 0.054 Uiso 1 1 calc R C .
C66 C 0.5964(7) 0.7001(6) 0.9152(3) 0.055(2) Uani 1 1 d . C .
H66 H 0.5333 0.6553 0.9036 0.067 Uiso 1 1 calc R . .
C67 C 0.6812(8) 0.6819(6) 0.9534(3) 0.057(2) Uani 1 1 d . . .
H67 H 0.6760 0.6237 0.9669 0.068 Uiso 1 1 calc R C .
C68 C 0.7723(8) 0.7483(7) 0.9713(3) 0.066(3) Uani 1 1 d . C .
H68 H 0.8280 0.7352 0.9974 0.079 Uiso 1 1 calc R . .
C69 C 0.7833(7) 0.8339(6) 0.9517(3) 0.051(2) Uani 1 1 d . . .
H69 H 0.8463 0.8783 0.9646 0.061 Uiso 1 1 calc R C .
C70 C 0.6014(6) 1.0417(5) 0.9058(3) 0.0414(18) Uani 1 1 d . C .
C71 C 0.5275(7) 1.0808(7) 0.8712(3) 0.067(3) Uani 1 1 d . . .
H71 H 0.5325 1.0657 0.8371 0.081 Uiso 1 1 calc R C .
C72 C 0.4449(8) 1.1429(8) 0.8862(4) 0.088(3) Uani 1 1 d . C .
H72 H 0.3964 1.1698 0.8619 0.105 Uiso 1 1 calc R . .
C73 C 0.4339(8) 1.1645(7) 0.9346(4) 0.070(3) Uani 1 1 d . . .
H73 H 0.3775 1.2055 0.9441 0.084 Uiso 1 1 calc R C .
C74 C 0.5065(9) 1.1259(7) 0.9699(4) 0.076(3) Uani 1 1 d . C .
H74 H 0.4999 1.1410 1.0039 0.091 Uiso 1 1 calc R . .
C75 C 0.5902(7) 1.0643(7) 0.9557(3) 0.064(2) Uani 1 1 d . . .
H75 H 0.6390 1.0382 0.9802 0.077 Uiso 1 1 calc R C .
C76 C 1.1040(6) 0.9079(5) 0.8505(2) 0.0333(16) Uani 1 1 d . C .
C77 C 1.2077(6) 0.9429(6) 0.8800(3) 0.053(2) Uani 1 1 d . . .
H77 H 1.2216 1.0103 0.8924 0.064 Uiso 1 1 calc R C .
C78 C 1.2919(7) 0.8767(7) 0.8910(3) 0.061(2) Uani 1 1 d . C .
H78 H 1.3625 0.8996 0.9105 0.073 Uiso 1 1 calc R . .
C79 C 1.2692(8) 0.7794(7) 0.8730(4) 0.072(3) Uani 1 1 d . . .
H79 H 1.3250 0.7352 0.8806 0.087 Uiso 1 1 calc R C .
C80 C 1.1672(9) 0.7436(6) 0.8441(4) 0.077(3) Uani 1 1 d . C .
H80 H 1.1546 0.6760 0.8318 0.093 Uiso 1 1 calc R . .
C81 C 1.0820(7) 0.8076(6) 0.8329(3) 0.054(2) Uani 1 1 d . . .
H81 H 1.0113 0.7835 0.8138 0.065 Uiso 1 1 calc R C .
C82 C 1.0610(5) 1.0916(5) 0.8111(3) 0.0380(18) Uani 1 1 d . C .
C83 C 1.1238(7) 1.1710(5) 0.8435(3) 0.057(2) Uani 1 1 d . . .
H83 H 1.1301 1.1757 0.8784 0.068 Uiso 1 1 calc R C .
C84 C 1.1765(7) 1.2423(6) 0.8225(4) 0.075(3) Uani 1 1 d . C .
H84 H 1.2209 1.2944 0.8438 0.090 Uiso 1 1 calc R . .
C85 C 1.1651(8) 1.2385(7) 0.7711(4) 0.070(3) Uani 1 1 d . . .
H85 H 1.2009 1.2877 0.7578 0.084 Uiso 1 1 calc R C .
C86 C 1.0999(7) 1.1607(7) 0.7393(4) 0.067(3) Uani 1 1 d . C .
H86 H 1.0911 1.1576 0.7044 0.081 Uiso 1 1 calc R . .
C87 C 1.0481(6) 1.0877(6) 0.7596(3) 0.050(2) Uani 1 1 d . . .
H87 H 1.0041 1.0355 0.7382 0.060 Uiso 1 1 calc R C .
S1 S 0.39805(16) 0.92812(15) 0.71230(8) 0.0483(5) Uani 1 1 d D . .
O7 O 0.5187(4) 0.9698(4) 0.73299(18) 0.0489(13) Uani 1 1 d D C .
C88 C 0.3342(8) 1.0184(8) 0.6796(3) 0.087(3) Uani 1 1 d . C .
H88A H 0.3351 1.0794 0.7026 0.130 Uiso 1 1 calc R . .
H88B H 0.2564 0.9962 0.6651 0.130 Uiso 1 1 calc R . .
H88C H 0.3760 1.0290 0.6532 0.130 Uiso 1 1 calc R . .
C89 C 0.3231(7) 0.9503(7) 0.7640(3) 0.073(3) Uani 1 1 d . C .
H89A H 0.3526 0.9110 0.7892 0.110 Uiso 1 1 calc R . .
H89B H 0.2430 0.9323 0.7524 0.110 Uiso 1 1 calc R . .
H89C H 0.3331 1.0194 0.7784 0.110 Uiso 1 1 calc R . .
S2 S 0.6960(2) 1.17810(16) 0.75178(12) 0.0776(8) Uani 1 1 d D . .
O8 O 0.7439(19) 1.0782(5) 0.7378(11) 0.062(3) Uani 0.690(13) 1 d PDU C 1
C90 C 0.7771(18) 1.2587(9) 0.7267(8) 0.134(7) Uani 0.690(13) 1 d PDU C 1
H90A H 0.8530 1.2361 0.7274 0.200 Uiso 0.690(13) 1 calc PR C 1
H90B H 0.7809 1.3239 0.7463 0.200 Uiso 0.690(13) 1 calc PR C 1
H90C H 0.7425 1.2610 0.6924 0.200 Uiso 0.690(13) 1 calc PR C 1
C91 C 0.7598(19) 1.2212(12) 0.8145(5) 0.133(7) Uani 0.690(13) 1 d PDU C 1
H91A H 0.7195 1.1910 0.8368 0.199 Uiso 0.690(13) 1 calc PR C 1
H91B H 0.7567 1.2921 0.8216 0.199 Uiso 0.690(13) 1 calc PR C 1
H91C H 0.8383 1.2042 0.8196 0.199 Uiso 0.690(13) 1 calc PR C 1
O8B O 0.743(4) 1.0788(10) 0.742(3) 0.064(5) Uani 0.310(13) 1 d PDU C 2
C90B C 0.817(2) 1.256(2) 0.7744(17) 0.121(8) Uani 0.310(13) 1 d PDU C 2
H90D H 0.7945 1.3215 0.7857 0.181 Uiso 0.310(13) 1 calc PR C 2
H90E H 0.8610 1.2582 0.7480 0.181 Uiso 0.310(13) 1 calc PR C 2
H90F H 0.8616 1.2316 0.8022 0.181 Uiso 0.310(13) 1 calc PR C 2
C91B C 0.628(4) 1.188(3) 0.8022(13) 0.137(11) Uani 0.310(13) 1 d PDU C 2
H91D H 0.5522 1.1572 0.7922 0.206 Uiso 0.310(13) 1 calc PR C 2
H91E H 0.6235 1.2573 0.8152 0.206 Uiso 0.310(13) 1 calc PR C 2
H91F H 0.6700 1.1564 0.8280 0.206 Uiso 0.310(13) 1 calc PR C 2
S3 S 0.8746(10) 0.3827(7) 0.9958(4) 0.126(4) Uani 0.550(14) 1 d PDU D 1
O9 O 0.827(3) 0.4773(14) 1.0073(9) 0.132(9) Uani 0.550(14) 1 d PDU D 1
C92 C 0.816(3) 0.317(2) 0.9389(8) 0.193(15) Uani 0.550(14) 1 d PDU D 1
H92A H 0.7350 0.3075 0.9372 0.290 Uiso 0.550(14) 1 calc PR D 1
H92B H 0.8492 0.2538 0.9346 0.290 Uiso 0.550(14) 1 calc PR D 1
H92C H 0.8314 0.3531 0.9127 0.290 Uiso 0.550(14) 1 calc PR D 1
C93 C 0.862(3) 0.3033(14) 1.0344(8) 0.148(11) Uani 0.550(14) 1 d PDU D 1
H93A H 0.8562 0.3387 1.0672 0.221 Uiso 0.550(14) 1 calc PR D 1
H93B H 0.9274 0.2641 1.0369 0.221 Uiso 0.550(14) 1 calc PR D 1
H93C H 0.7937 0.2606 1.0216 0.221 Uiso 0.550(14) 1 calc PR D 1
S3B S 0.8090(14) 0.3683(12) 0.9753(7) 0.167(6) Uani 0.450(14) 1 d PDU D 2
O9B O 0.784(3) 0.4710(14) 0.9842(10) 0.101(7) Uani 0.450(14) 1 d PDU D 2
C92B C 0.744(3) 0.2874(19) 0.9993(15) 0.162(13) Uani 0.450(14) 1 d PDU D 2
H92D H 0.7909 0.2324 1.0032 0.243 Uiso 0.450(14) 1 calc PR D 2
H92E H 0.6728 0.2643 0.9774 0.243 Uiso 0.450(14) 1 calc PR D 2
H92F H 0.7285 0.3169 1.0318 0.243 Uiso 0.450(14) 1 calc PR D 2
C93B C 0.9469(18) 0.349(2) 0.979(2) 0.194(15) Uani 0.450(14) 1 d PDU D 2
H93D H 0.9557 0.2854 0.9597 0.291 Uiso 0.450(14) 1 calc PR D 2
H93E H 0.9804 0.3493 1.0139 0.291 Uiso 0.450(14) 1 calc PR D 2
H93F H 0.9845 0.4002 0.9662 0.291 Uiso 0.450(14) 1 calc PR D 2
S4 S 0.0085(6) 0.5704(5) 0.5131(3) 0.113(2) Uani 0.50 1 d PD . .
O10 O 0.1015(14) 0.6228(12) 0.4958(6) 0.132(6) Uani 0.50 1 d PD . .
C94 C 0.0799(14) 0.4706(13) 0.5369(6) 0.069(5) Uani 0.50 1 d P . .
H94A H 0.0268 0.4304 0.5497 0.104 Uiso 0.50 1 d PR . .
H94B H 0.1099 0.4308 0.5103 0.104 Uiso 0.50 1 d PR . .
H94C H 0.1417 0.4969 0.5637 0.104 Uiso 0.50 1 d PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O6 La1 O5 71.44(14) . .
O6 La1 O3 142.30(14) . .
O5 La1 O3 145.14(14) . .
O6 La1 O8B 85.4(13) . .
O5 La1 O8B 77.1(16) . .
O3 La1 O8B 107.7(17) . .
O6 La1 O1 100.82(15) . .
O5 La1 O1 73.63(14) . .
O3 La1 O1 87.67(15) . .
O8B La1 O1 146.2(11) . .
O6 La1 O8 87.9(6) . .
O5 La1 O8 78.1(7) . .
O3 La1 O8 105.5(8) . .
O8B La1 O8 2.5(19) . .
O1 La1 O8 145.7(5) . .
O6 La1 O4 147.88(15) . .
O5 La1 O4 78.81(14) . .
O3 La1 O4 69.39(14) . .
O8B La1 O4 76.3(8) . .
O1 La1 O4 81.69(15) . .
O8 La1 O4 74.1(4) . .
O6 La1 O7 75.96(15) . .
O5 La1 O7 136.61(15) . .
O3 La1 O7 74.87(15) . .
O8B La1 O7 72.4(11) . .
O1 La1 O7 141.41(15) . .
O8 La1 O7 72.8(5) . .
O4 La1 O7 121.46(16) . .
O6 La1 N1 74.78(15) . .
O5 La1 N1 118.29(15) . .
O3 La1 N1 76.37(15) . .
O8B La1 N1 147.9(7) . .
O1 La1 N1 64.03(14) . .
O8 La1 N1 149.3(3) . .
O4 La1 N1 132.03(15) . .
O7 La1 N1 78.35(16) . .
O1 P1 C5 107.0(3) . .
O1 P1 C12 111.9(3) . .
C5 P1 C12 109.7(3) . .
O1 P1 C6 110.4(5) . .
C5 P1 C6 110.3(6) . .
C12 P1 C6 107.5(6) . .
O1 P1 C6B 109.6(12) . .
C5 P1 C6B 112.3(12) . .
C12 P1 C6B 106.3(14) . .
O2 P2 C18B 107.5(9) . .
O2 P2 C4 113.1(3) . .
C18B P2 C4 107.9(16) . .
O2 P2 C24 111.8(3) . .
C18B P2 C24 110.6(18) . .
C4 P2 C24 105.9(3) . .
O2 P2 C18 118.1(13) . .
C4 P2 C18 103(2) . .
C24 P2 C18 104(3) . .
O3 P3 C33 113.0(3) . .
O3 P3 C53 110.4(3) . .
C33 P3 C53 107.3(3) . .
O3 P3 C47 111.2(3) . .
C33 P3 C47 105.8(3) . .
C53 P3 C47 108.9(3) . .
O4 P4 C34 114.7(3) . .
O4 P4 C41 109.9(3) . .
C34 P4 C41 104.5(3) . .
O4 P4 C35 110.9(3) . .
C34 P4 C35 106.8(3) . .
C41 P4 C35 109.8(3) . .
O5 P5 C62 114.3(3) . .
O5 P5 C76 109.9(3) . .
C62 P5 C76 106.3(3) . .
O5 P5 C82 110.4(3) . .
C62 P5 C82 108.9(3) . .
C76 P5 C82 106.8(3) . .
O6 P6 C63 114.6(3) . .
O6 P6 C64 112.3(3) . .
C63 P6 C64 107.4(3) . .
O6 P6 C70 109.4(3) . .
C63 P6 C70 106.4(3) . .
C64 P6 C70 106.4(3) . .
P1 O1 La1 130.4(2) . .
P3 O3 La1 165.8(3) . .
P4 O4 La1 162.8(3) . .
P5 O5 La1 159.4(3) . .
P6 O6 La1 161.4(3) . .
N2 N1 C5 107.7(5) . .
N2 N1 La1 128.1(4) . .
C5 N1 La1 124.2(4) . .
N3 N2 N1 110.9(5) . .
N2 N3 C4 107.6(5) . .
N3 C4 C5 107.0(6) . .
N3 C4 P2 120.3(5) . .
C5 C4 P2 132.7(5) . .
N1 C5 C4 106.9(6) . .
N1 C5 P1 113.0(4) . .
C4 C5 P1 140.1(5) . .
C11 C6 C7 119.6(10) . .
C11 C6 P1 121.6(10) . .
C7 C6 P1 118.8(9) . .
C8 C7 C6 119.3(10) . .
C9 C8 C7 120.9(11) . .
C10 C9 C8 119.3(11) . .
C9 C10 C11 119.5(11) . .
C6 C11 C10 120.7(10) . .
C11B C6B C7B 116.4(16) . .
C11B C6B P1 130(2) . .
C7B C6B P1 113.3(19) . .
C6B C7B C8B 122.9(17) . .
C9B C8B C7B 119.1(18) . .
C8B C9B C10B 119.5(19) . .
C9B C10B C11B 120.3(18) . .
C6B C11B C10B 121.0(18) . .
C17 C12 C13 119.2(7) . .
C17 C12 P1 122.0(6) . .
C13 C12 P1 118.7(6) . .
C14 C13 C12 118.9(8) . .
C15 C14 C13 121.8(9) . .
C14 C15 C16 120.2(9) . .
C15 C16 C17 119.3(10) . .
C12 C17 C16 120.5(8) . .
C19 C18 C23 119.2(17) . .
C19 C18 P2 117(2) . .
C23 C18 P2 124(2) . .
C18 C19 C20 120.2(17) . .
C21 C20 C19 117.9(19) . .
C20 C21 C22 125(2) . .
C21 C22 C23 117.6(18) . .
C22 C23 C18 120.1(17) . .
C19B C18B C23B 119.5(13) . .
C19B C18B P2 119.1(14) . .
C23B C18B P2 121.3(15) . .
C18B C19B C20B 118.3(13) . .
C21B C20B C19B 120.9(15) . .
C20B C21B C22B 122.9(15) . .
C21B C22B C23B 117.5(14) . .
C18B C23B C22B 120.9(13) . .
C29 C24 C25 119.4(7) . .
C29 C24 P2 117.1(6) . .
C25 C24 P2 123.5(6) . .
C26 C25 C24 119.9(8) . .
C27 C26 C25 121.3(9) . .
C26 C27 C28 119.9(9) . .
C27 C28 C29 119.8(9) . .
C24 C29 C28 119.7(9) . .
N31 N30 C34 107.5(6) . .
N30 N31 N32 110.8(6) . .
N31 N32 C33 107.9(6) . .
N32 C33 C34 106.4(6) . .
N32 C33 P3 119.5(5) . .
C34 C33 P3 134.0(5) . .
N30 C34 C33 107.4(6) . .
N30 C34 P4 118.3(5) . .
C33 C34 P4 134.2(5) . .
C40 C35 C36 119.2(7) . .
C40 C35 P4 124.6(6) . .
C36 C35 P4 116.2(6) . .
C35 C36 C37 119.2(8) . .
C38 C37 C36 119.9(8) . .
C39 C38 C37 120.5(8) . .
C38 C39 C40 120.2(8) . .
C35 C40 C39 120.9(8) . .
C42 C41 C46 118.8(8) . .
C42 C41 P4 117.6(6) . .
C46 C41 P4 123.4(6) . .
C41 C42 C43 122.8(9) . .
C42 C43 C44 117.1(10) . .
C45 C44 C43 121.4(9) . .
C44 C45 C46 120.7(9) . .
C41 C46 C45 119.1(8) . .
C52 C47 C48 118.4(8) . .
C52 C47 P3 124.6(7) . .
C48 C47 P3 117.0(6) . .
C47 C48 C49 120.5(10) . .
C50 C49 C48 119.5(10) . .
C51 C50 C49 119.6(11) . .
C50 C51 C52 122.1(12) . .
C47 C52 C51 119.9(10) . .
C58 C53 C54 118.6(7) . .
C58 C53 P3 117.8(5) . .
C54 C53 P3 123.6(6) . .
C55 C54 C53 119.6(8) . .
C56 C55 C54 120.8(8) . .
C57 C56 C55 118.9(8) . .
C56 C57 C58 121.3(8) . .
C57 C58 C53 120.8(7) . .
N60 N59 C63 107.9(6) . .
N61 N60 N59 110.4(6) . .
N60 N61 C62 108.5(6) . .
N61 C62 C63 105.4(6) . .
N61 C62 P5 119.6(5) . .
C63 C62 P5 134.9(5) . .
N59 C63 C62 107.8(6) . .
N59 C63 P6 119.3(5) . .
C62 C63 P6 132.8(5) . .
C69 C64 C65 118.1(7) . .
C69 C64 P6 124.2(6) . .
C65 C64 P6 117.6(5) . .
C66 C65 C64 120.0(7) . .
C67 C66 C65 119.4(8) . .
C68 C67 C66 120.7(8) . .
C67 C68 C69 121.1(8) . .
C68 C69 C64 120.7(8) . .
C71 C70 C75 117.8(7) . .
C71 C70 P6 118.7(6) . .
C75 C70 P6 123.5(6) . .
C70 C71 C72 120.9(8) . .
C73 C72 C71 121.2(9) . .
C72 C73 C74 119.0(8) . .
C73 C74 C75 120.6(9) . .
C70 C75 C74 120.4(8) . .
C77 C76 C81 120.3(7) . .
C77 C76 P5 121.6(5) . .
C81 C76 P5 118.1(6) . .
C76 C77 C78 119.8(7) . .
C79 C78 C77 119.0(8) . .
C78 C79 C80 122.0(8) . .
C79 C80 C81 120.2(8) . .
C76 C81 C80 118.7(8) . .
C87 C82 C83 120.3(7) . .
C87 C82 P5 117.4(6) . .
C83 C82 P5 122.3(6) . .
C84 C83 C82 118.2(8) . .
C85 C84 C83 121.9(9) . .
C84 C85 C86 119.3(8) . .
C87 C86 C85 119.7(9) . .
C82 C87 C86 120.5(8) . .
O7 S1 C88 105.0(4) . .
O7 S1 C89 105.2(4) . .
C88 S1 C89 96.1(4) . .
S1 O7 La1 134.0(3) . .
O8B S2 C91B 111.5(17) . .
O8B S2 C90B 103(2) . .
C91B S2 C90B 102.1(17) . .
O8 S2 C90 104.0(7) . .
O8 S2 C91 105.7(13) . .
C90 S2 C91 94.7(10) . .
S2 O8 La1 142.6(8) . .
S2 O8B La1 146.3(18) . .
O9 S3 C93 116.6(16) . .
O9 S3 C92 114.2(16) . .
C93 S3 C92 102.7(13) . .
O9B S3B C92B 120.8(18) . .
O9B S3B C93B 114(2) . .
C92B S3B C93B 111.2(16) . .
O10 S4 C94 104.8(11) . 2_566
O10 S4 C94 101.8(10) . .
C94 S4 C94 110.1(7) 2_566 .
O10 S4 S4 113.4(8) . 2_566
C94 S4 S4 59.7(7) 2_566 2_566
C94 S4 S4 50.4(6) . 2_566
S4 C94 S4 69.9(7) 2_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O6 2.450(4) .
La1 O5 2.465(4) .
La1 O3 2.467(4) .
La1 O8B 2.487(14) .
La1 O1 2.490(4) .
La1 O8 2.499(8) .
La1 O4 2.501(4) .
La1 O7 2.517(5) .
La1 N1 2.728(5) .
P1 O1 1.495(4) .
P1 C5 1.790(7) .
P1 C12 1.791(7) .
P1 C6 1.797(9) .
P1 C6B 1.808(15) .
P2 O2 1.483(5) .
P2 C18B 1.76(2) .
P2 C4 1.795(7) .
P2 C24 1.806(7) .
P2 C18 1.86(3) .
P3 O3 1.503(5) .
P3 C33 1.781(7) .
P3 C53 1.785(7) .
P3 C47 1.801(8) .
P4 O4 1.490(5) .
P4 C34 1.782(7) .
P4 C41 1.808(7) .
P4 C35 1.808(7) .
P5 O5 1.498(4) .
P5 C62 1.764(7) .
P5 C76 1.803(7) .
P5 C82 1.811(7) .
P6 O6 1.490(5) .
P6 C63 1.776(7) .
P6 C64 1.782(7) .
P6 C70 1.791(7) .
N1 N2 1.328(7) .
N1 C5 1.355(8) .
N2 N3 1.328(7) .
N3 C4 1.356(8) .
C4 C5 1.397(8) .
C6 C11 1.358(11) .
C6 C7 1.383(11) .
C7 C8 1.378(12) .
C8 C9 1.370(12) .
C9 C10 1.366(12) .
C10 C11 1.387(12) .
C6B C11B 1.369(15) .
C6B C7B 1.378(15) .
C7B C8B 1.380(16) .
C8B C9B 1.359(16) .
C9B C10B 1.367(16) .
C10B C11B 1.386(16) .
C12 C17 1.344(10) .
C12 C13 1.397(10) .
C13 C14 1.365(11) .
C14 C15 1.336(13) .
C15 C16 1.353(13) .
C16 C17 1.399(11) .
C18 C19 1.394(14) .
C18 C23 1.410(14) .
C19 C20 1.411(16) .
C20 C21 1.353(16) .
C21 C22 1.365(16) .
C22 C23 1.406(15) .
C18B C19B 1.393(12) .
C18B C23B 1.404(12) .
C19B C20B 1.406(14) .
C20B C21B 1.348(14) .
C21B C22B 1.366(14) .
C22B C23B 1.406(13) .
C24 C29 1.369(10) .
C24 C25 1.382(10) .
C25 C26 1.373(11) .
C26 C27 1.346(13) .
C27 C28 1.370(13) .
C28 C29 1.402(12) .
N30 N31 1.332(8) .
N30 C34 1.351(8) .
N31 N32 1.342(8) .
N32 C33 1.352(8) .
C33 C34 1.415(9) .
C35 C40 1.373(10) .
C35 C36 1.394(10) .
C36 C37 1.398(10) .
C37 C38 1.371(11) .
C38 C39 1.359(11) .
C39 C40 1.374(10) .
C41 C42 1.359(10) .
C41 C46 1.383(10) .
C42 C43 1.366(12) .
C43 C44 1.400(13) .
C44 C45 1.324(12) .
C45 C46 1.392(12) .
C47 C52 1.370(10) .
C47 C48 1.379(11) .
C48 C49 1.395(12) .
C49 C50 1.381(15) .
C50 C51 1.316(15) .
C51 C52 1.392(13) .
C53 C58 1.374(9) .
C53 C54 1.387(9) .
C54 C55 1.380(11) .
C55 C56 1.374(11) .
C56 C57 1.355(11) .
C57 C58 1.361(10) .
N59 N60 1.336(8) .
N59 C63 1.339(8) .
N60 N61 1.328(8) .
N61 C62 1.362(8) .
C62 C63 1.416(9) .
C64 C69 1.390(9) .
C64 C65 1.416(9) .
C65 C66 1.394(10) .
C66 C67 1.379(11) .
C67 C68 1.359(11) .
C68 C69 1.367(10) .
C70 C71 1.361(10) .
C70 C75 1.371(10) .
C71 C72 1.387(11) .
C72 C73 1.331(12) .
C73 C74 1.362(12) .
C74 C75 1.387(11) .
C76 C77 1.379(9) .
C76 C81 1.379(9) .
C77 C78 1.396(10) .
C78 C79 1.344(11) .
C79 C80 1.360(12) .
C80 C81 1.385(11) .
C82 C87 1.374(10) .
C82 C83 1.393(10) .
C83 C84 1.379(11) .
C84 C85 1.373(12) .
C85 C86 1.384(12) .
C86 C87 1.380(10) .
S1 O7 1.506(5) .
S1 C88 1.748(8) .
S1 C89 1.774(8) .
S2 O8B 1.486(14) .
S2 O8 1.513(8) .
S2 C91B 1.689(17) .
S2 C90B 1.718(17) .
S2 C90 1.720(12) .
S2 C91 1.750(13) .
S3 O9 1.436(12) .
S3 C93 1.636(15) .
S3 C92 1.687(17) .
S3B O9B 1.435(13) .
S3B C92B 1.601(17) .
S3B C93B 1.654(17) .
S4 O10 1.470(12) .
S4 C94 1.587(16) 2_566
S4 C94 1.778(16) .
S4 S4 1.935(13) 2_566
C94 S4 1.587(16) 2_566
