#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:22:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179813 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/09/7010928.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_7010928
loop_
_publ_author_name
'Flor de Maria Ramírez'
'Loïc Charbonnière'
'Gilles Muller'
'Rosario Scopelliti'
'Jean-Claude G. Bünzli'
_publ_section_title
;
 A p-tert-butylcalix[4]arene functionalised at its lower rim with
 ether-amide pendant arms acts as an inorganic--organic receptor:
 structural and photophysical properties of its lanthanide complexes
;
_journal_issue                   21
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3205
_journal_page_last               3213
_journal_paper_doi               10.1039/b105513p
_journal_year                    2001
_chemical_formula_sum            'C87 H138 F9 Lu N4 O24 S3'
_chemical_formula_weight         2066.16
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.134(4)
_cell_length_b                   23.251(5)
_cell_length_c                   22.640(5)
_cell_measurement_reflns_used    '319 spots from first image'
_cell_measurement_temperature    143(2)
_cell_volume                     10655(4)
_computing_cell_refinement       'marresearch, marHKL, 1.9.1'
_computing_data_collection       'marresearch, mar345, 1.2.11'
_computing_data_reduction        'marresearch, marHKL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'marresearch mar345 IPDS'
_diffrn_measurement_method
'60 images with a deltaphi = 3 degrees and exp. time = 180 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36879
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.828
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       0.0154(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         13438
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.1082
_refine_ls_shift/su_max          0.727
_refine_ls_shift/su_mean         0.050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2974
_refine_ls_wR_factor_ref         0.3209
_reflns_number_gt                7843
_reflns_number_total             13438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105513p.txt
_cod_data_source_block           bunz50
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010928
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.20591(2) 0.33367(2) 0.21346(3) 0.0656(4) Uani 1 1 d . . .
O1 O 0.3991(4) 0.4298(3) 0.2501(4) 0.070(2) Uani 1 1 d . . .
O2 O 0.4205(4) 0.3048(3) 0.3173(4) 0.070(2) Uani 1 1 d . . .
O3 O 0.3793(4) 0.2394(3) 0.1854(4) 0.070(2) Uani 1 1 d . . .
O4 O 0.3571(4) 0.3706(3) 0.1147(4) 0.068(2) Uani 1 1 d . . .
O5 O 0.2487(4) 0.4291(3) 0.2405(5) 0.076(3) Uani 1 1 d . . .
O6 O 0.1279(4) 0.4010(4) 0.1816(5) 0.082(3) Uani 1 1 d . . .
O7 O 0.2766(4) 0.2964(3) 0.3145(4) 0.064(2) Uani 1 1 d . . .
O8 O 0.1783(5) 0.3679(4) 0.2971(6) 0.087(3) Uani 1 1 d . . .
O9 O 0.2351(4) 0.2364(3) 0.1918(4) 0.066(2) Uani 1 1 d . . .
O10 O 0.1463(4) 0.2651(4) 0.2450(4) 0.072(3) Uani 1 1 d . . .
O11 O 0.2135(4) 0.3718(4) 0.1134(4) 0.077(3) Uani 1 1 d . . .
O12 O 0.1309(4) 0.2984(4) 0.1270(5) 0.076(3) Uani 1 1 d . . .
O13 O 0.3151(4) 0.3343(3) 0.2131(4) 0.069(2) Uani 1 1 d . . .
N1 N 0.0820(5) 0.4860(4) 0.1939(8) 0.107(5) Uani 1 1 d . . .
N2 N 0.1634(9) 0.3535(7) 0.3864(11) 0.124(5) Uani 1 1 d . . .
N3 N 0.0982(5) 0.1788(4) 0.2382(7) 0.081(4) Uani 1 1 d . . .
N4 N 0.0596(6) 0.3053(7) 0.0325(7) 0.118(5) Uani 1 1 d . . .
C1 C 0.4634(6) 0.4511(5) 0.2570(9) 0.080(5) Uani 1 1 d . . .
C2 C 0.4780(7) 0.4792(6) 0.2081(8) 0.078(4) Uani 1 1 d . . .
C3 C 0.5409(7) 0.5054(6) 0.2233(8) 0.083(4) Uani 1 1 d . . .
H3 H 0.5522 0.5255 0.1913 0.080 Uiso 1 1 calc R . .
C4 C 0.5868(7) 0.5045(6) 0.2795(8) 0.081(4) Uani 1 1 d . . .
C5 C 0.5710(7) 0.4736(6) 0.3266(9) 0.087(5) Uani 1 1 d . . .
H5 H 0.6022 0.4709 0.3662 0.080 Uiso 1 1 calc R . .
C6 C 0.5100(6) 0.4472(5) 0.3156(7) 0.071(4) Uani 1 1 d . . .
C7 C 0.4971(6) 0.4072(5) 0.3661(8) 0.079(4) Uani 1 1 d . . .
H7A H 0.5175 0.4241 0.4074 0.080 Uiso 1 1 calc R . .
H7B H 0.4490 0.4038 0.3601 0.080 Uiso 1 1 calc R . .
C8 C 0.4896(6) 0.3011(5) 0.3349(7) 0.074(4) Uani 1 1 d . . .
C9 C 0.5266(6) 0.3476(5) 0.3625(8) 0.076(4) Uani 1 1 d . . .
C10 C 0.5976(7) 0.3422(5) 0.3867(8) 0.081(5) Uani 1 1 d . . .
H10 H 0.6232 0.3736 0.4077 0.080 Uiso 1 1 calc R . .
C11 C 0.6286(6) 0.2901(6) 0.3789(7) 0.081(4) Uani 1 1 d . . .
C12 C 0.5884(6) 0.2445(6) 0.3525(7) 0.081(4) Uani 1 1 d . . .
H12 H 0.6082 0.2081 0.3505 0.080 Uiso 1 1 calc R . .
C13 C 0.5209(6) 0.2496(5) 0.3289(7) 0.076(4) Uani 1 1 d . . .
C14 C 0.4833(6) 0.2004(5) 0.2905(7) 0.077(4) Uani 1 1 d . . .
H14A H 0.5011 0.1638 0.3109 0.080 Uiso 1 1 calc R . .
H14B H 0.4365 0.2029 0.2903 0.080 Uiso 1 1 calc R . .
C15 C 0.4399(6) 0.2229(5) 0.1781(8) 0.066(4) Uani 1 1 d . . .
C16 C 0.4855(6) 0.1980(5) 0.2262(7) 0.070(4) Uani 1 1 d . . .
C17 C 0.5462(7) 0.1750(5) 0.2160(9) 0.077(4) Uani 1 1 d . . .
H17 H 0.5791 0.1581 0.2493 0.080 Uiso 1 1 calc R . .
C18 C 0.5552(7) 0.1776(6) 0.1609(9) 0.086(5) Uani 1 1 d . . .
C19 C 0.5096(7) 0.2059(6) 0.1135(8) 0.087(4) Uani 1 1 d . . .
H19 H 0.5169 0.2082 0.0741 0.080 Uiso 1 1 calc R . .
C20 C 0.4515(7) 0.2317(6) 0.1226(9) 0.083(5) Uani 1 1 d . . .
C21 C 0.4077(7) 0.2689(6) 0.0714(7) 0.092(5) Uani 1 1 d . . .
H21A H 0.3636 0.2728 0.0779 0.080 Uiso 1 1 calc R . .
H21B H 0.4020 0.2498 0.0311 0.080 Uiso 1 1 calc R . .
C22 C 0.4150(7) 0.3743(6) 0.0999(7) 0.077(4) Uani 1 1 d . . .
C23 C 0.4376(7) 0.3286(6) 0.0702(8) 0.083(5) Uani 1 1 d . . .
C24 C 0.4918(8) 0.3351(7) 0.0501(8) 0.086(5) Uani 1 1 d . . .
H24 H 0.5081 0.3028 0.0332 0.080 Uiso 1 1 calc R . .
C25 C 0.5246(7) 0.3881(9) 0.0536(9) 0.107(6) Uani 1 1 d . . .
C26 C 0.5033(7) 0.4307(7) 0.0869(8) 0.095(5) Uani 1 1 d . . .
H26 H 0.5274 0.4657 0.0937 0.080 Uiso 1 1 calc R . .
C27 C 0.4518(6) 0.4267(6) 0.1102(7) 0.081(4) Uani 1 1 d . . .
C28 C 0.4331(6) 0.4769(5) 0.1437(7) 0.072(4) Uani 1 1 d . . .
H28A H 0.4367 0.5130 0.1218 0.080 Uiso 1 1 calc R . .
H28B H 0.3867 0.4727 0.1445 0.080 Uiso 1 1 calc R . .
C29 C 0.6508(7) 0.5381(7) 0.2886(10) 0.106(6) Uani 1 1 d . . .
C30 C 0.6785(8) 0.5346(11) 0.2397(9) 0.160(11) Uani 1 1 d . . .
H30A H 0.6465 0.5484 0.2018 0.080 Uiso 1 1 calc R . .
H30B H 0.6900 0.4945 0.2342 0.080 Uiso 1 1 calc R . .
H30C H 0.7184 0.5584 0.2487 0.080 Uiso 1 1 calc R . .
C31 C 0.6971(10) 0.5259(12) 0.3534(10) 0.183(12) Uani 1 1 d . . .
H31A H 0.7139 0.4865 0.3550 0.080 Uiso 1 1 calc R . .
H31B H 0.6728 0.5306 0.3840 0.080 Uiso 1 1 calc R . .
H31C H 0.7343 0.5529 0.3624 0.080 Uiso 1 1 calc R . .
C32 C 0.6298(8) 0.6042(8) 0.2910(13) 0.170(11) Uani 1 1 d . . .
H32A H 0.6255 0.6223 0.2509 0.080 Uiso 1 1 calc R . .
H32B H 0.6637 0.6244 0.3230 0.080 Uiso 1 1 calc R . .
H32C H 0.5875 0.6063 0.3005 0.080 Uiso 1 1 calc R . .
C33 C 0.6988(9) 0.2848(7) 0.4025(10) 0.100(6) Uani 1 1 d . . .
C34 C 0.7386(8) 0.3416(7) 0.4304(11) 0.153(11) Uani 1 1 d . . .
H34A H 0.7598 0.3362 0.4747 0.080 Uiso 1 1 calc R . .
H34B H 0.7081 0.3742 0.4242 0.080 Uiso 1 1 calc R . .
H34C H 0.7725 0.3492 0.4096 0.080 Uiso 1 1 calc R . .
C35 C 0.7313(8) 0.2559(7) 0.3625(9) 0.115(6) Uani 1 1 d . . .
H35A H 0.7148 0.2164 0.3551 0.080 Uiso 1 1 calc R . .
H35B H 0.7791 0.2554 0.3822 0.080 Uiso 1 1 calc R . .
H35C H 0.7219 0.2765 0.3232 0.080 Uiso 1 1 calc R . .
C36 C 0.7160(8) 0.2478(13) 0.4584(13) 0.195(15) Uani 1 1 d . . .
H36A H 0.7026 0.2081 0.4467 0.080 Uiso 1 1 calc R . .
H36B H 0.6929 0.2618 0.4875 0.080 Uiso 1 1 calc R . .
H36C H 0.7638 0.2492 0.4780 0.080 Uiso 1 1 calc R . .
C37 C 0.6189(8) 0.1502(8) 0.1500(10) 0.103(6) Uani 1 1 d . . .
C38 C 0.6780(9) 0.1711(10) 0.1949(13) 0.165(11) Uani 1 1 d . . .
H38A H 0.7171 0.1558 0.1852 0.080 Uiso 1 1 calc R . .
H38B H 0.6781 0.1584 0.2362 0.080 Uiso 1 1 calc R . .
H38C H 0.6788 0.2132 0.1937 0.080 Uiso 1 1 calc R . .
C39 C 0.6229(13) 0.1563(13) 0.0882(13) 0.240(19) Uani 1 1 d . . .
H39A H 0.6465 0.1232 0.0779 0.080 Uiso 1 1 calc R . .
H39B H 0.6468 0.1917 0.0849 0.080 Uiso 1 1 calc R . .
H39C H 0.5783 0.1580 0.0596 0.080 Uiso 1 1 calc R . .
C40 C 0.6155(9) 0.0828(9) 0.1673(10) 0.148(9) Uani 1 1 d . . .
H40A H 0.5786 0.0644 0.1368 0.080 Uiso 1 1 calc R . .
H40B H 0.6089 0.0795 0.2083 0.080 Uiso 1 1 calc R . .
H40C H 0.6569 0.0639 0.1674 0.080 Uiso 1 1 calc R . .
C41 C 0.5803(9) 0.3942(9) 0.0212(11) 0.115(6) Uani 1 1 d . . .
C42 C 0.6096(8) 0.4586(8) 0.0303(9) 0.129(7) Uani 1 1 d . . .
H42A H 0.6322 0.4666 -0.0010 0.080 Uiso 1 1 calc R . .
H42B H 0.6410 0.4623 0.0715 0.080 Uiso 1 1 calc R . .
H42C H 0.5734 0.4861 0.0260 0.080 Uiso 1 1 calc R . .
C43 C 0.5539(10) 0.3851(9) -0.0420(12) 0.142(8) Uani 1 1 d . . .
H43A H 0.5166 0.3585 -0.0493 0.080 Uiso 1 1 calc R . .
H43B H 0.5880 0.3687 -0.0587 0.080 Uiso 1 1 calc R . .
H43C H 0.5388 0.4218 -0.0625 0.080 Uiso 1 1 calc R . .
C44 C 0.6354(10) 0.3514(10) 0.0455(15) 0.201(14) Uani 1 1 d . . .
H44A H 0.6171 0.3124 0.0415 0.080 Uiso 1 1 calc R . .
H44B H 0.6575 0.3595 0.0890 0.080 Uiso 1 1 calc R . .
H44C H 0.6673 0.3544 0.0217 0.080 Uiso 1 1 calc R . .
C45 C 0.3617(6) 0.4684(5) 0.2780(7) 0.068(4) Uani 1 1 d . . .
H45A H 0.3435 0.5005 0.2495 0.080 Uiso 1 1 calc R . .
H45B H 0.3909 0.4847 0.3167 0.080 Uiso 1 1 calc R . .
C46 C 0.3069(6) 0.4356(6) 0.2914(7) 0.075(4) Uani 1 1 d . . .
H46A H 0.3234 0.3968 0.3063 0.080 Uiso 1 1 calc R . .
H46B H 0.2945 0.4552 0.3253 0.080 Uiso 1 1 calc R . .
C47 C 0.2021(5) 0.4746(5) 0.2351(9) 0.098(6) Uani 1 1 d . . .
H47A H 0.2136 0.5072 0.2121 0.080 Uiso 1 1 calc R . .
H47B H 0.2021 0.4883 0.2765 0.080 Uiso 1 1 calc R . .
C48 C 0.1344(7) 0.4510(6) 0.2008(8) 0.087(5) Uani 1 1 d . . .
C49 C 0.0865(9) 0.5442(7) 0.2147(12) 0.123(8) Uani 1 1 d . . .
H49A H 0.0550 0.5683 0.1837 0.080 Uiso 1 1 calc R . .
H49B H 0.1316 0.5590 0.2195 0.080 Uiso 1 1 calc R . .
C50 C 0.0710(9) 0.5481(7) 0.2752(12) 0.170(13) Uani 1 1 d . . .
H50A H 0.0269 0.5321 0.2707 0.080 Uiso 1 1 calc R . .
H50B H 0.0719 0.5884 0.2879 0.080 Uiso 1 1 calc R . .
H50C H 0.1039 0.5262 0.3065 0.080 Uiso 1 1 calc R . .
C51 C 0.0151(6) 0.4625(7) 0.1600(10) 0.109(6) Uani 1 1 d . . .
H51A H -0.0195 0.4836 0.1728 0.080 Uiso 1 1 calc R . .
H51B H 0.0125 0.4214 0.1704 0.080 Uiso 1 1 calc R . .
C52 C 0.0027(12) 0.4693(11) 0.0871(12) 0.232(18) Uani 1 1 d . . .
H52A H -0.0422 0.4567 0.0655 0.080 Uiso 1 1 calc R . .
H52B H 0.0347 0.4457 0.0740 0.080 Uiso 1 1 calc R . .
H52C H 0.0081 0.5098 0.0773 0.080 Uiso 1 1 calc R . .
C53 C 0.3934(6) 0.2748(6) 0.3599(7) 0.074(4) Uani 1 1 d . . .
H53A H 0.3904 0.3010 0.3934 0.080 Uiso 1 1 calc R . .
H53B H 0.4223 0.2421 0.3785 0.080 Uiso 1 1 calc R . .
C54 C 0.3258(5) 0.2533(5) 0.3256(6) 0.066(4) Uani 1 1 d . . .
H54A H 0.3273 0.2370 0.2856 0.080 Uiso 1 1 calc R . .
H54B H 0.3134 0.2219 0.3496 0.080 Uiso 1 1 calc R . .
C55 C 0.2496(7) 0.2966(7) 0.3646(9) 0.097(5) Uani 1 1 d . . .
H55A H 0.2837 0.3065 0.4034 0.080 Uiso 1 1 calc R . .
H55B H 0.2306 0.2586 0.3695 0.080 Uiso 1 1 calc R . .
C56 C 0.1936(8) 0.3445(8) 0.3473(11) 0.086(5) Uani 1 1 d . . .
C57 C 0.1782(12) 0.3265(10) 0.4469(15) 0.161(10) Uani 1 1 d DU . .
H57A H 0.1613 0.3510 0.4747 0.080 Uiso 1 1 calc R . .
H57B H 0.2267 0.3231 0.4646 0.080 Uiso 1 1 calc R . .
C58 C 0.1468(19) 0.2667(12) 0.4426(16) 0.38(3) Uani 1 1 d DU . .
H58A H 0.1200 0.2643 0.4714 0.080 Uiso 1 1 calc R . .
H58B H 0.1817 0.2375 0.4533 0.080 Uiso 1 1 calc R . .
H58C H 0.1187 0.2601 0.4005 0.080 Uiso 1 1 calc R . .
C59 C 0.1053(13) 0.3932(11) 0.3728(13) 0.169(10) Uani 1 1 d . . .
H59A H 0.1009 0.4073 0.4127 0.080 Uiso 1 1 calc R . .
H59B H 0.1157 0.4269 0.3506 0.080 Uiso 1 1 calc R . .
C60 C 0.0442(11) 0.3722(14) 0.3389(17) 0.28(2) Uani 1 1 d . . .
H60A H 0.0492 0.3329 0.3253 0.080 Uiso 1 1 calc R . .
H60B H 0.0262 0.3968 0.3028 0.080 Uiso 1 1 calc R . .
H60C H 0.0140 0.3722 0.3646 0.080 Uiso 1 1 calc R . .
C61 C 0.3293(6) 0.1977(5) 0.1576(7) 0.068(4) Uani 1 1 d . . .
H61A H 0.3302 0.1661 0.1871 0.080 Uiso 1 1 calc R . .
H61B H 0.3383 0.1812 0.1205 0.080 Uiso 1 1 calc R . .
C62 C 0.2612(5) 0.2259(5) 0.1394(7) 0.066(4) Uani 1 1 d . . .
H62A H 0.2638 0.2630 0.1187 0.080 Uiso 1 1 calc R . .
H62B H 0.2299 0.2008 0.1094 0.080 Uiso 1 1 calc R . .
C63 C 0.1951(6) 0.1889(6) 0.2014(7) 0.071(4) Uani 1 1 d . . .
H63A H 0.2233 0.1600 0.2289 0.080 Uiso 1 1 calc R . .
H63B H 0.1731 0.1701 0.1615 0.080 Uiso 1 1 calc R . .
C64 C 0.1440(7) 0.2117(6) 0.2303(7) 0.081(5) Uani 1 1 d . . .
C65 C 0.0947(7) 0.1169(6) 0.2215(8) 0.094(5) Uani 1 1 d . . .
H65A H 0.1369 0.1052 0.2143 0.080 Uiso 1 1 calc R . .
H65B H 0.0890 0.0940 0.2565 0.080 Uiso 1 1 calc R . .
C66 C 0.0408(7) 0.1042(6) 0.1668(8) 0.105(6) Uani 1 1 d . . .
H66A H 0.0002 0.1225 0.1703 0.080 Uiso 1 1 calc R . .
H66B H 0.0343 0.0625 0.1628 0.080 Uiso 1 1 calc R . .
H66C H 0.0514 0.1192 0.1303 0.080 Uiso 1 1 calc R . .
C67 C 0.0528(7) 0.2023(7) 0.2694(10) 0.127(7) Uani 1 1 d DU . .
H67A H 0.0763 0.2258 0.3056 0.080 Uiso 1 1 calc R . .
H67B H 0.0278 0.1715 0.2830 0.080 Uiso 1 1 calc R . .
C68 C 0.0086(14) 0.2384(12) 0.2203(14) 0.265(19) Uani 1 1 d DU . .
H68A H 0.0345 0.2568 0.1960 0.080 Uiso 1 1 calc R . .
H68B H -0.0122 0.2681 0.2392 0.080 Uiso 1 1 calc R . .
H68C H -0.0257 0.2142 0.1933 0.080 Uiso 1 1 calc R . .
C69 C 0.3016(6) 0.3994(6) 0.0705(7) 0.081(4) Uani 1 1 d . . .
H69A H 0.3181 0.4319 0.0508 0.080 Uiso 1 1 calc R . .
H69B H 0.2787 0.3720 0.0378 0.080 Uiso 1 1 calc R . .
C70 C 0.2566(6) 0.4201(5) 0.1019(7) 0.072(4) Uani 1 1 d . . .
H70A H 0.2283 0.4505 0.0769 0.080 Uiso 1 1 calc R . .
H70B H 0.2816 0.4373 0.1418 0.080 Uiso 1 1 calc R . .
C71 C 0.1543(6) 0.3676(8) 0.0629(8) 0.102(5) Uani 1 1 d . . .
H71A H 0.1652 0.3582 0.0243 0.080 Uiso 1 1 calc R . .
H71B H 0.1299 0.4045 0.0571 0.080 Uiso 1 1 calc R . .
C72 C 0.1149(7) 0.3224(8) 0.0783(9) 0.097(6) Uani 1 1 d . . .
C73 C 0.0183(10) 0.2591(14) 0.0450(11) 0.37(2) Uani 1 1 d DU . .
H73A H -0.0288 0.2653 0.0224 0.080 Uiso 1 1 calc R . .
H73B H 0.0228 0.2563 0.0897 0.080 Uiso 1 1 calc R . .
C74 C 0.045(2) 0.2060(17) 0.0222(18) 0.51(2) Uani 1 1 d DU . .
H74A H 0.0190 0.1724 0.0277 0.080 Uiso 1 1 calc R . .
H74B H 0.0912 0.2005 0.0458 0.080 Uiso 1 1 calc R . .
H74C H 0.0415 0.2105 -0.0216 0.080 Uiso 1 1 calc R . .
C75 C 0.0402(10) 0.3295(12) -0.0317(10) 0.185(15) Uani 1 1 d . . .
H75A H 0.0746 0.3572 -0.0348 0.080 Uiso 1 1 calc R . .
H75B H 0.0402 0.2977 -0.0608 0.080 Uiso 1 1 calc R . .
C76 C -0.0183(13) 0.3559(11) -0.0502(10) 0.174(11) Uani 1 1 d . . .
H76A H -0.0529 0.3298 -0.0453 0.080 Uiso 1 1 calc R . .
H76B H -0.0275 0.3669 -0.0936 0.080 Uiso 1 1 calc R . .
H76C H -0.0174 0.3904 -0.0251 0.080 Uiso 1 1 calc R . .
S1 S -0.1483(2) 0.57451(19) 0.1186(3) 0.1084(17) Uani 1 1 d . . .
O14 O -0.0839(5) 0.5778(4) 0.1426(7) 0.128(5) Uani 1 1 d . . .
O15 O -0.1802(7) 0.6097(6) 0.1588(8) 0.166(6) Uani 1 1 d . . .
O16 O -0.1811(8) 0.5825(8) 0.0592(8) 0.188(8) Uani 1 1 d . . .
C77 C -0.1772(12) 0.5105(10) 0.1370(15) 0.151(10) Uani 1 1 d . . .
F1 F -0.1504(7) 0.4657(5) 0.1133(7) 0.168(6) Uani 1 1 d . . .
F2 F -0.1441(8) 0.4906(6) 0.1955(9) 0.189(6) Uani 1 1 d . . .
F3 F -0.2348(6) 0.5002(6) 0.1254(9) 0.201(7) Uani 1 1 d . . .
S2 S 0.2421(3) 0.1069(2) 0.3672(3) 0.1238(19) Uani 1 1 d . . .
O17 O 0.2029(5) 0.0554(4) 0.3536(6) 0.115(4) Uani 1 1 d . . .
O18 O 0.2100(6) 0.1543(4) 0.3751(6) 0.112(4) Uani 1 1 d . . .
O19 O 0.3023(9) 0.1066(6) 0.3423(10) 0.220(11) Uani 1 1 d . . .
C78 C 0.282(2) 0.0942(16) 0.4416(15) 0.22(2) Uani 1 1 d . . .
F4 F 0.2568(10) 0.0821(11) 0.4785(9) 0.281(13) Uani 1 1 d . . .
F5 F 0.3368(8) 0.0550(11) 0.4475(11) 0.293(13) Uani 1 1 d . . .
F6 F 0.3278(11) 0.1468(13) 0.4612(15) 0.37(2) Uani 1 1 d . . .
S3 S 0.2775(4) 0.5515(2) 0.4039(4) 0.176(3) Uani 1 1 d DU . .
O20 O 0.2853(10) 0.5660(5) 0.3459(6) 0.189(7) Uani 1 1 d DU . .
O21 O 0.2390(6) 0.4977(4) 0.4009(7) 0.163(5) Uani 1 1 d DU . .
O22 O 0.2445(10) 0.5947(5) 0.4292(7) 0.252(11) Uani 1 1 d DU . .
C79 C 0.3488(6) 0.5358(7) 0.4619(6) 0.211(8) Uani 1 1 d DU . .
F7 F 0.3335(10) 0.5232(7) 0.5128(7) 0.251(8) Uani 1 1 d DU . .
F8 F 0.3836(13) 0.5833(8) 0.4684(11) 0.423(16) Uani 1 1 d DU . .
F9 F 0.3782(7) 0.4929(9) 0.4437(8) 0.310(12) Uani 1 1 d DU . .
O23 O 0.6962(8) 0.3352(6) 0.2132(9) 0.166(8) Uani 1 1 d . . .
C80 C 0.8106(15) 0.3239(16) 0.2191(18) 0.34(3) Uani 1 1 d . . .
H80A H 0.8249 0.2970 0.2537 0.080 Uiso 1 1 calc R . .
H80B H 0.8478 0.3485 0.2176 0.080 Uiso 1 1 calc R . .
H80C H 0.7952 0.3022 0.1805 0.080 Uiso 1 1 calc R . .
C81 C 0.7557(13) 0.3602(14) 0.2273(15) 0.205(14) Uani 1 1 d . . .
H81A H 0.7674 0.3729 0.2709 0.080 Uiso 1 1 calc R . .
H81B H 0.7525 0.3951 0.2015 0.080 Uiso 1 1 calc R . .
C82 C 0.6475(9) 0.3666(10) 0.2228(13) 0.152(9) Uani 1 1 d . . .
H82A H 0.6389 0.3995 0.1938 0.080 Uiso 1 1 calc R . .
H82B H 0.6622 0.3823 0.2652 0.080 Uiso 1 1 calc R . .
C83 C 0.5853(10) 0.3352(7) 0.2151(9) 0.113(6) Uani 1 1 d . . .
H83A H 0.5632 0.3296 0.1711 0.080 Uiso 1 1 calc R . .
H83B H 0.5565 0.3573 0.2337 0.080 Uiso 1 1 calc R . .
H83C H 0.5947 0.2976 0.2354 0.080 Uiso 1 1 calc R . .
O24 O -0.3991(8) 0.7105(11) 0.0984(9) 0.226(11) Uani 1 1 d D . .
C84 C -0.3537(19) 0.6132(18) 0.0789(17) 0.42(4) Uani 1 1 d D . .
H84A H -0.3361 0.5790 0.1034 0.080 Uiso 1 1 calc R . .
H84B H -0.3205 0.6285 0.0605 0.080 Uiso 1 1 calc R . .
H84C H -0.3936 0.6028 0.0461 0.080 Uiso 1 1 calc R . .
C85 C -0.3702(17) 0.6576(12) 0.1193(15) 0.36(4) Uani 1 1 d D . .
H85A H -0.3997 0.6387 0.1404 0.080 Uiso 1 1 calc R . .
H85B H -0.3286 0.6662 0.1516 0.080 Uiso 1 1 calc R . .
C86 C -0.409(2) 0.7625(13) 0.1237(15) 0.49(6) Uani 1 1 d D . .
H86A H -0.3678 0.7674 0.1579 0.080 Uiso 1 1 calc R . .
H86B H -0.4434 0.7534 0.1440 0.080 Uiso 1 1 calc R . .
C87 C -0.425(2) 0.8218(14) 0.102(2) 0.40(4) Uani 1 1 d D . .
H87A H -0.4322 0.8452 0.1357 0.080 Uiso 1 1 calc R . .
H87B H -0.4654 0.8218 0.0673 0.080 Uiso 1 1 calc R . .
H87C H -0.3886 0.8380 0.0888 0.080 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Lu Lu -0.4720 5.8584 '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
_geom_angle_publ_flag
O6 Lu1 O10 99.7(3) . . ?
O6 Lu1 O8 71.5(4) . . ?
O10 Lu1 O8 71.7(3) . . ?
O6 Lu1 O12 73.1(3) . . ?
O10 Lu1 O12 72.9(3) . . ?
O8 Lu1 O12 123.8(3) . . ?
O6 Lu1 O13 129.7(3) . . ?
O10 Lu1 O13 130.6(3) . . ?
O8 Lu1 O13 119.7(3) . . ?
O12 Lu1 O13 116.5(3) . . ?
O6 Lu1 O5 68.0(3) . . ?
O10 Lu1 O5 140.3(3) . . ?
O8 Lu1 O5 68.5(3) . . ?
O12 Lu1 O5 131.7(3) . . ?
O13 Lu1 O5 72.1(3) . . ?
O6 Lu1 O9 142.4(3) . . ?
O10 Lu1 O9 66.8(3) . . ?
O8 Lu1 O9 129.3(4) . . ?
O12 Lu1 O9 69.4(3) . . ?
O13 Lu1 O9 72.1(3) . . ?
O5 Lu1 O9 144.1(3) . . ?
O6 Lu1 O11 71.9(3) . . ?
O10 Lu1 O11 136.5(3) . . ?
O8 Lu1 O11 137.1(4) . . ?
O12 Lu1 O11 63.7(3) . . ?
O13 Lu1 O11 70.6(3) . . ?
O5 Lu1 O11 77.6(3) . . ?
O9 Lu1 O11 93.5(3) . . ?
O6 Lu1 O7 136.8(4) . . ?
O10 Lu1 O7 73.0(3) . . ?
O8 Lu1 O7 65.8(3) . . ?
O12 Lu1 O7 138.0(3) . . ?
O13 Lu1 O7 70.7(3) . . ?
O5 Lu1 O7 90.3(3) . . ?
O9 Lu1 O7 75.1(3) . . ?
O11 Lu1 O7 141.4(3) . . ?
C1 O1 C45 111.3(9) . . ?
C8 O2 C53 111.3(9) . . ?
C15 O3 C61 110.3(9) . . ?
C22 O4 C69 113.8(11) . . ?
C47 O5 C46 113.8(10) . . ?
C47 O5 Lu1 117.4(6) . . ?
C46 O5 Lu1 118.3(7) . . ?
C48 O6 Lu1 123.3(9) . . ?
C55 O7 C54 107.8(10) . . ?
C55 O7 Lu1 117.5(7) . . ?
C54 O7 Lu1 128.6(8) . . ?
C56 O8 Lu1 123.8(10) . . ?
C63 O9 C62 111.5(10) . . ?
C63 O9 Lu1 119.2(8) . . ?
C62 O9 Lu1 119.7(6) . . ?
C64 O10 Lu1 125.5(10) . . ?
C71 O11 C70 110.1(10) . . ?
C71 O11 Lu1 115.7(8) . . ?
C70 O11 Lu1 128.4(8) . . ?
C72 O12 Lu1 124.3(10) . . ?
C48 N1 C49 124.1(13) . . ?
C48 N1 C51 117.4(12) . . ?
C49 N1 C51 118.4(12) . . ?
C56 N2 C57 125(2) . . ?
C56 N2 C59 121(2) . . ?
C57 N2 C59 114(2) . . ?
C64 N3 C67 118.1(13) . . ?
C64 N3 C65 121.9(14) . . ?
C67 N3 C65 119.8(11) . . ?
C72 N4 C73 119.4(15) . . ?
C72 N4 C75 123.7(16) . . ?
C73 N4 C75 116.9(15) . . ?
C2 C1 O1 120.2(14) . . ?
C2 C1 C6 121.7(13) . . ?
O1 C1 C6 117.9(15) . . ?
C1 C2 C3 114.6(15) . . ?
C1 C2 C28 122.3(12) . . ?
C3 C2 C28 122.8(15) . . ?
C4 C3 C2 126.1(16) . . ?
C3 C4 C5 117.2(13) . . ?
C3 C4 C29 119.0(16) . . ?
C5 C4 C29 123.8(16) . . ?
C6 C5 C4 120.3(15) . . ?
C5 C6 C1 120.1(15) . . ?
C5 C6 C7 118.9(13) . . ?
C1 C6 C7 120.6(12) . . ?
C9 C7 C6 110.0(12) . . ?
C9 C8 C13 119.8(11) . . ?
C9 C8 O2 119.3(11) . . ?
C13 C8 O2 120.7(11) . . ?
C8 C9 C10 119.6(11) . . ?
C8 C9 C7 123.4(11) . . ?
C10 C9 C7 116.9(11) . . ?
C11 C10 C9 119.7(12) . . ?
C12 C11 C10 117.5(12) . . ?
C12 C11 C33 122.6(14) . . ?
C10 C11 C33 119.7(14) . . ?
C13 C12 C11 122.8(12) . . ?
C12 C13 C8 120.3(11) . . ?
C12 C13 C14 118.1(11) . . ?
C8 C13 C14 121.3(11) . . ?
C16 C14 C13 115.9(13) . . ?
C16 C15 C20 121.9(13) . . ?
C16 C15 O3 119.1(15) . . ?
C20 C15 O3 119.0(12) . . ?
C15 C16 C14 124.0(13) . . ?
C15 C16 C17 118.7(15) . . ?
C14 C16 C17 116.5(13) . . ?
C18 C17 C16 120.2(14) . . ?
C17 C18 C19 119.8(14) . . ?
C17 C18 C37 119.6(15) . . ?
C19 C18 C37 120.5(18) . . ?
C18 C19 C20 121.5(16) . . ?
C15 C20 C19 117.2(14) . . ?
C15 C20 C21 123.6(13) . . ?
C19 C20 C21 119.1(17) . . ?
C20 C21 C23 111.4(12) . . ?
O4 C22 C23 121.4(12) . . ?
O4 C22 C27 119.9(12) . . ?
C23 C22 C27 118.5(14) . . ?
C24 C23 C22 120.6(13) . . ?
C24 C23 C21 120.1(15) . . ?
C22 C23 C21 118.4(15) . . ?
C23 C24 C25 122.0(15) . . ?
C26 C25 C24 115.0(16) . . ?
C26 C25 C41 126.4(18) . . ?
C24 C25 C41 118.7(18) . . ?
C27 C26 C25 126.0(16) . . ?
C26 C27 C22 117.3(15) . . ?
C26 C27 C28 120.3(13) . . ?
C22 C27 C28 122.3(13) . . ?
C2 C28 C27 109.5(11) . . ?
C30 C29 C4 114.9(16) . . ?
C30 C29 C31 116.6(16) . . ?
C4 C29 C31 109.4(17) . . ?
C30 C29 C32 105.3(19) . . ?
C4 C29 C32 104.7(12) . . ?
C31 C29 C32 104.6(18) . . ?
C11 C33 C36 109.9(17) . . ?
C11 C33 C35 115.6(17) . . ?
C36 C33 C35 102.8(16) . . ?
C11 C33 C34 116.7(14) . . ?
C36 C33 C34 99.8(18) . . ?
C35 C33 C34 109.9(16) . . ?
C39 C37 C38 112(2) . . ?
C39 C37 C18 114.1(16) . . ?
C38 C37 C18 111.1(15) . . ?
C39 C37 C40 110.5(18) . . ?
C38 C37 C40 104.1(16) . . ?
C18 C37 C40 104.7(15) . . ?
C43 C41 C44 108(2) . . ?
C43 C41 C25 109.7(18) . . ?
C44 C41 C25 112.0(17) . . ?
C43 C41 C42 107.3(18) . . ?
C44 C41 C42 109.7(17) . . ?
C25 C41 C42 109.8(16) . . ?
O1 C45 C46 109.0(10) . . ?
O5 C46 C45 115.4(11) . . ?
O5 C47 C48 107.6(11) . . ?
O6 C48 N1 121.7(13) . . ?
O6 C48 C47 120.8(12) . . ?
N1 C48 C47 117.5(13) . . ?
N1 C49 C50 110.3(18) . . ?
N1 C51 C52 110.0(17) . . ?
O2 C53 C54 108.6(11) . . ?
O7 C54 C53 113.4(9) . . ?
O7 C55 C56 104.5(14) . . ?
O8 C56 N2 122.3(19) . . ?
O8 C56 C55 121.5(16) . . ?
N2 C56 C55 116(2) . . ?
N2 C57 C58 111(2) . . ?
C60 C59 N2 118(2) . . ?
O3 C61 C62 110.3(9) . . ?
O9 C62 C61 113.5(11) . . ?
O9 C63 C64 108.5(11) . . ?
N3 C64 O10 121.0(16) . . ?
N3 C64 C63 120.7(13) . . ?
O10 C64 C63 118.3(13) . . ?
C66 C65 N3 112.5(11) . . ?
N3 C67 C68 102.0(18) . . ?
C70 C69 O4 109.3(13) . . ?
C69 C70 O11 110.8(11) . . ?
O11 C71 C72 106.7(14) . . ?
O12 C72 N4 120.8(16) . . ?
O12 C72 C71 122.2(14) . . ?
N4 C72 C71 116.9(17) . . ?
N4 C73 C74 103(3) . . ?
C76 C75 N4 117(2) . . ?
O14 S1 O16 125.8(11) . . ?
O14 S1 O15 107.8(9) . . ?
O16 S1 O15 109.6(11) . . ?
O14 S1 C77 110.5(10) . . ?
O16 S1 C77 104.3(12) . . ?
O15 S1 C77 94.1(14) . . ?
F3 C77 F1 106(2) . . ?
F3 C77 F2 110(2) . . ?
F1 C77 F2 88.1(17) . . ?
F3 C77 S1 122.4(19) . . ?
F1 C77 S1 111(2) . . ?
F2 C77 S1 114.0(16) . . ?
O18 S2 O17 115.6(8) . . ?
O18 S2 O19 124.2(9) . . ?
O17 S2 O19 113.9(7) . . ?
O18 S2 C78 98.2(11) . . ?
O17 S2 C78 99.4(17) . . ?
O19 S2 C78 97.6(16) . . ?
F4 C78 F5 108(3) . . ?
F4 C78 F6 112(4) . . ?
F5 C78 F6 93(3) . . ?
F4 C78 S2 124(3) . . ?
F5 C78 S2 111(2) . . ?
F6 C78 S2 104(2) . . ?
O20 S3 O22 113.9(7) . . ?
O20 S3 O21 111.7(8) . . ?
O22 S3 O21 106.5(8) . . ?
O20 S3 C79 116.7(12) . . ?
O22 S3 C79 105.1(10) . . ?
O21 S3 C79 101.7(9) . . ?
F9 C79 F8 112.1(10) . . ?
F9 C79 F7 111.5(10) . . ?
F8 C79 F7 111.1(10) . . ?
F9 C79 S3 108.1(11) . . ?
F8 C79 S3 104.2(15) . . ?
F7 C79 S3 109.4(12) . . ?
C81 O23 C82 116(2) . . ?
O23 C81 C80 116(3) . . ?
O23 C82 C83 115(2) . . ?
C85 O24 C86 137(3) . . ?
O24 C85 C84 124(3) . . ?
O24 C86 C87 137(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O6 2.237(8) . ?
Lu1 O10 2.271(8) . ?
Lu1 O8 2.281(13) . ?
Lu1 O12 2.288(10) . ?
Lu1 O13 2.311(9) . ?
Lu1 O5 2.408(8) . ?
Lu1 O9 2.430(8) . ?
Lu1 O11 2.481(10) . ?
Lu1 O7 2.500(9) . ?
O1 C1 1.413(15) . ?
O1 C45 1.454(14) . ?
O2 C8 1.402(13) . ?
O2 C53 1.436(16) . ?
O3 C15 1.391(15) . ?
O3 C61 1.439(13) . ?
O4 C22 1.362(16) . ?
O4 C69 1.467(14) . ?
O5 C47 1.427(14) . ?
O5 C46 1.430(14) . ?
O6 C48 1.234(16) . ?
O7 C55 1.410(18) . ?
O7 C54 1.414(13) . ?
O8 C56 1.22(2) . ?
O9 C63 1.446(14) . ?
O9 C62 1.465(16) . ?
O10 C64 1.282(15) . ?
O11 C71 1.434(16) . ?
O11 C70 1.515(14) . ?
O12 C72 1.195(19) . ?
N1 C48 1.346(16) . ?
N1 C49 1.428(19) . ?
N1 C51 1.504(18) . ?
N2 C56 1.25(2) . ?
N2 C57 1.46(3) . ?
N2 C59 1.50(3) . ?
N3 C64 1.286(17) . ?
N3 C67 1.46(2) . ?
N3 C65 1.483(17) . ?
N4 C72 1.38(2) . ?
N4 C73 1.46(3) . ?
N4 C75 1.50(2) . ?
C1 C2 1.39(2) . ?
C1 C6 1.410(19) . ?
C2 C3 1.411(19) . ?
C2 C28 1.50(2) . ?
C3 C4 1.36(2) . ?
C4 C5 1.40(2) . ?
C4 C29 1.52(2) . ?
C5 C6 1.385(18) . ?
C6 C7 1.56(2) . ?
C7 C9 1.530(17) . ?
C8 C9 1.376(17) . ?
C8 C13 1.392(17) . ?
C9 C10 1.447(18) . ?
C10 C11 1.414(18) . ?
C11 C12 1.382(18) . ?
C11 C33 1.43(2) . ?
C12 C13 1.378(17) . ?
C13 C14 1.517(17) . ?
C14 C16 1.471(19) . ?
C15 C16 1.359(18) . ?
C15 C20 1.36(2) . ?
C16 C17 1.47(2) . ?
C17 C18 1.32(2) . ?
C18 C19 1.39(2) . ?
C18 C37 1.57(2) . ?
C19 C20 1.434(19) . ?
C20 C21 1.53(2) . ?
C21 C23 1.528(19) . ?
C22 C23 1.41(2) . ?
C22 C27 1.429(18) . ?
C23 C24 1.36(2) . ?
C24 C25 1.40(2) . ?
C25 C26 1.40(2) . ?
C25 C41 1.56(2) . ?
C26 C27 1.34(2) . ?
C27 C28 1.504(19) . ?
C29 C30 1.40(2) . ?
C29 C31 1.54(3) . ?
C29 C32 1.60(2) . ?
C33 C36 1.49(3) . ?
C33 C35 1.45(2) . ?
C33 C34 1.59(2) . ?
C37 C39 1.43(3) . ?
C37 C38 1.45(3) . ?
C37 C40 1.62(3) . ?
C41 C43 1.39(2) . ?
C41 C44 1.51(2) . ?
C41 C42 1.61(3) . ?
C45 C46 1.488(17) . ?
C47 C48 1.521(18) . ?
C49 C50 1.50(3) . ?
C51 C52 1.60(3) . ?
C53 C54 1.502(16) . ?
C55 C56 1.59(2) . ?
C57 C58 1.532(18) . ?
C59 C60 1.39(3) . ?
C61 C62 1.526(16) . ?
C63 C64 1.51(2) . ?
C65 C66 1.452(19) . ?
C67 C68 1.489(17) . ?
C69 C70 1.425(18) . ?
C71 C72 1.44(2) . ?
C73 C74 1.51(2) . ?
C75 C76 1.33(3) . ?
S1 O14 1.314(11) . ?
S1 O16 1.336(16) . ?
S1 O15 1.518(16) . ?
S1 C77 1.71(2) . ?
C77 F3 1.19(2) . ?
C77 F1 1.37(3) . ?
C77 F2 1.39(3) . ?
S2 O18 1.334(11) . ?
S2 O17 1.438(10) . ?
S2 O19 1.533(13) . ?
S2 C78 1.68(3) . ?
C78 F4 1.15(3) . ?
C78 F5 1.44(3) . ?
C78 F6 1.54(5) . ?
S3 O20 1.409(8) . ?
S3 O22 1.434(8) . ?
S3 O21 1.483(8) . ?
S3 C79 1.730(9) . ?
C79 F9 1.304(9) . ?
C79 F8 1.312(9) . ?
C79 F7 1.315(9) . ?
O23 C81 1.34(3) . ?
O23 C82 1.33(2) . ?
C80 C81 1.49(4) . ?
C82 C83 1.47(2) . ?
O24 C85 1.396(18) . ?
O24 C86 1.380(18) . ?
C84 C85 1.49(2) . ?
C86 C87 1.471(19) . ?
