#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:40:29 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/71/7127110.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_7127110
loop_
_publ_author_name
'Borah, Aditya'
'Dey, Sourav'
'Gupta, Sandeep K.'
'Walawalkar, Mrinalini G.'
'Rajaraman, Gopalan'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Enhancing the barrier height for Yb(III) single-ion magnets by modulating
 axial ligand fields.
;
_journal_issue                   79
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11879
_journal_page_last               11882
_journal_paper_doi               10.1039/d0cc01370f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'2(C74 H60 F6 O10 P4 S2 Yb), 2(C F3 O3 S), 0.5(C4 H12 O2)'
_chemical_formula_sum            'C152 H126 F18 O27 P8 S6 Yb2'
_chemical_formula_weight         3512.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-08 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                94.5990(10)
_cell_angle_beta                 108.1590(10)
_cell_angle_gamma                90.6140(10)
_cell_formula_units_Z            1
_cell_length_a                   13.6979(2)
_cell_length_b                   14.6330(2)
_cell_length_c                   19.8834(2)
_cell_measurement_reflns_used    65893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.9880
_cell_measurement_theta_min      2.1290
_cell_volume                     3772.09(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'DIAMOND (Crystal Impact GbR, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            143550
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.492
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         13224
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0459P)²+7.6113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12628
_reflns_number_total             13224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01370f2.cif
_cod_data_source_block           Yb_2
_cod_depositor_comments
'Adding full bibliography for 7127109--7127111.cif.'
_cod_original_cell_volume        3772.08(9)
_cod_database_code               7127110
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_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_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
Yb1 Yb 0.19122(2) 0.73662(2) 0.27147(2) 0.02537(6) Uani 1 1 d . . . . .
S1 S 0.40636(8) 0.75821(8) 0.43148(5) 0.0408(2) Uani 1 1 d . . . . .
P2 P 0.25047(7) 0.51650(6) 0.19409(5) 0.0300(2) Uani 1 1 d . . . . .
P3 P 0.33849(7) 0.87133(7) 0.18585(5) 0.0313(2) Uani 1 1 d . . . . .
P1 P 0.09578(7) 0.61568(6) 0.39650(5) 0.0298(2) Uani 1 1 d . . . . .
P4 P 0.07770(7) 0.94773(6) 0.31625(5) 0.0317(2) Uani 1 1 d . . . . .
F2 F 0.5619(2) 0.6905(2) 0.3971(2) 0.0864(11) Uani 1 1 d . . . . .
F1 F 0.5449(2) 0.8324(2) 0.38412(18) 0.0756(9) Uani 1 1 d . . . . .
F3 F 0.6019(2) 0.7879(2) 0.48984(18) 0.0821(10) Uani 1 1 d . . . . .
O4 O 0.13977(18) 0.86337(16) 0.31539(13) 0.0308(5) Uani 1 1 d . . . . .
O3 O 0.2631(2) 0.81916(17) 0.21147(14) 0.0344(6) Uani 1 1 d . . . . .
O1 O 0.1323(2) 0.66193(17) 0.34323(13) 0.0338(6) Uani 1 1 d . . . . .
O5 O 0.3449(2) 0.7457(2) 0.35661(14) 0.0392(6) Uani 1 1 d . . . . .
O7 O 0.4091(3) 0.6781(3) 0.46797(19) 0.0714(11) Uani 1 1 d . . . . .
O6 O 0.3932(3) 0.8443(3) 0.46495(19) 0.0715(11) Uani 1 1 d . . . . .
O2 O 0.23753(19) 0.61085(17) 0.22613(13) 0.0317(5) Uani 1 1 d . . . . .
O8 O 0.0375(2) 0.7288(2) 0.18896(15) 0.0460(7) Uani 1 1 d . . . . .
C39 C 0.5327(4) 0.6637(4) 0.1933(3) 0.0621(13) Uani 1 1 d . . . . .
H39 H 0.5547 0.6140 0.2216 0.075 Uiso 1 1 calc R U . . .
C4 C -0.2505(4) 0.5589(4) 0.3260(3) 0.0661(15) Uani 1 1 d . . . . .
H4 H -0.3217 0.5424 0.3119 0.079 Uiso 1 1 calc R U . . .
C0AA C -0.0422(3) 0.6033(3) 0.3682(2) 0.0341(8) Uani 1 1 d . . . . .
C2 C -0.0920(3) 0.5672(3) 0.2990(2) 0.0464(10) Uani 1 1 d . . . . .
H2 H -0.0548 0.5585 0.2660 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1961(4) 0.7738(3) 0.6156(2) 0.0499(11) Uani 1 1 d . . . . .
H10 H 0.2148 0.8074 0.6609 0.060 Uiso 1 1 calc R U . . .
C5 C -0.2026(4) 0.5972(4) 0.3931(3) 0.0617(14) Uani 1 1 d . . . . .
H5 H -0.2408 0.6083 0.4253 0.074 Uiso 1 1 calc R U . . .
C11 C 0.1800(4) 0.6799(3) 0.6098(2) 0.0517(11) Uani 1 1 d . . . . .
H11 H 0.1885 0.6485 0.6511 0.062 Uiso 1 1 calc R U . . .
C53 C 0.4353(4) 1.0457(3) 0.3645(3) 0.0516(11) Uani 1 1 d . . . . .
H53 H 0.4145 1.0605 0.4053 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1515(4) 0.6316(3) 0.5435(2) 0.0446(10) Uani 1 1 d . . . . .
H12 H 0.1406 0.5669 0.5395 0.054 Uiso 1 1 calc R U . . .
C3 C -0.1964(4) 0.5438(4) 0.2781(3) 0.0623(14) Uani 1 1 d . . . . .
H3 H -0.2305 0.5175 0.2312 0.075 Uiso 1 1 calc R U . . .
C69 C 0.0877(4) 1.0608(4) 0.1403(3) 0.0662(14) Uani 1 1 d . . . . .
H69 H 0.0731 1.0418 0.0912 0.079 Uiso 1 1 calc R U . . .
C61 C -0.0570(3) 0.9185(3) 0.2901(2) 0.0353(8) Uani 1 1 d . . . . .
C37 C 0.4293(2) 0.7939(2) 0.1699(2) 0.0300(8) Uani 1 1 d . . . . .
C63 C -0.1917(3) 0.8080(3) 0.2821(2) 0.0462(10) Uani 1 1 d . . . . .
H63 H -0.2130 0.7488 0.2898 0.055 Uiso 1 1 calc R U . . .
C41 C 0.5374(5) 0.7441(4) 0.0967(3) 0.0711(15) Uani 1 1 d . . . . .
H41 H 0.5635 0.7511 0.0583 0.085 Uiso 1 1 calc R U . . .
C15 C 0.2837(4) 0.4010(3) 0.4306(2) 0.0493(11) Uani 1 1 d . . . . .
H15 H 0.3554 0.3920 0.4428 0.059 Uiso 1 1 calc R U . . .
C55 C 0.1172(3) 1.0052(2) 0.4045(2) 0.0364(8) Uani 1 1 d . . . . .
C73 C 0.5361(3) 0.7682(3) 0.4241(3) 0.0547(12) Uani 1 1 d . . . . .
C59 C 0.0885(5) 1.1072(4) 0.4964(3) 0.0695(16) Uani 1 1 d . . . . .
H59 H 0.0446 1.1455 0.5138 0.083 Uiso 1 1 calc R U . . .
C17 C 0.1126(4) 0.3375(3) 0.4023(2) 0.0451(10) Uani 1 1 d . . . . .
H17 H 0.0669 0.2857 0.3948 0.054 Uiso 1 1 calc R U . . .
C42 C 0.4669(4) 0.8051(4) 0.1092(3) 0.0574(12) Uani 1 1 d . . . . .
H42 H 0.4435 0.8531 0.0793 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0746(3) 0.4251(3) 0.3960(2) 0.0376(9) Uani 1 1 d . . . . .
H18 H 0.0027 0.4334 0.3845 0.045 Uiso 1 1 calc R U . . .
C67 C 0.0974(3) 1.0280(3) 0.2579(2) 0.0384(9) Uani 1 1 d . . . . .
C19 C 0.1334(3) 0.4488(3) 0.1680(2) 0.0338(8) Uani 1 1 d . . . . .
C71 C 0.1453(6) 1.1772(4) 0.2354(4) 0.091(2) Uani 1 1 d . . . . .
H71 H 0.1701 1.2383 0.2522 0.109 Uiso 1 1 calc R U . . .
C43 C 0.2752(3) 0.9221(3) 0.1054(2) 0.0407(9) Uani 1 1 d . . . . .
C36 C 0.4171(3) 0.5073(3) 0.3145(2) 0.0433(9) Uani 1 1 d . . . . .
H36 H 0.4157 0.5723 0.3195 0.052 Uiso 1 1 calc R U . . .
C45 C 0.1578(6) 0.9029(5) -0.0129(3) 0.086(2) Uani 1 1 d . . . . .
H45 H 0.1098 0.8655 -0.0500 0.103 Uiso 1 1 calc R U . . .
C38 C 0.4640(3) 0.7235(3) 0.2088(2) 0.0441(10) Uani 1 1 d . . . . .
H38 H 0.4407 0.7146 0.2482 0.053 Uiso 1 1 calc R U . . .
C47 C 0.2497(5) 1.0434(5) 0.0285(4) 0.096(2) Uani 1 1 d . . . . .
H47 H 0.2650 1.1042 0.0203 0.116 Uiso 1 1 calc R U . . .
C40 C 0.5695(4) 0.6743(4) 0.1386(3) 0.0672(15) Uani 1 1 d . . . . .
H40 H 0.6178 0.6330 0.1295 0.081 Uiso 1 1 calc R U . . .
C49 C 0.4098(3) 0.9579(3) 0.2527(2) 0.0348(8) Uani 1 1 d . . . . .
C7 C 0.1386(3) 0.6771(3) 0.4825(2) 0.0335(8) Uani 1 1 d . . . . .
C51 C 0.5516(4) 1.0679(3) 0.2985(3) 0.0515(11) Uani 1 1 d . . . . .
H51 H 0.6101 1.0986 0.2935 0.062 Uiso 1 1 calc R U . . .
C44 C 0.2034(4) 0.8686(4) 0.0519(3) 0.0633(14) Uani 1 1 d . . . . .
H44 H 0.1854 0.8083 0.0596 0.076 Uiso 1 1 calc R U . . .
C20 C 0.0792(3) 0.4228(3) 0.0972(2) 0.0472(10) Uani 1 1 d . . . . .
H20 H 0.1060 0.4381 0.0607 0.057 Uiso 1 1 calc R U . . .
C46 C 0.1811(6) 0.9896(6) -0.0237(3) 0.094(2) Uani 1 1 d . . . . .
H46 H 0.1490 1.0126 -0.0684 0.113 Uiso 1 1 calc R U . . .
C21 C -0.0142(4) 0.3746(4) 0.0801(3) 0.0642(14) Uani 1 1 d . . . . .
H21 H -0.0513 0.3569 0.0318 0.077 Uiso 1 1 calc R U . . .
C48 C 0.2980(4) 1.0110(4) 0.0940(3) 0.0705(16) Uani 1 1 d . . . . .
H48 H 0.3461 1.0492 0.1305 0.085 Uiso 1 1 calc R U . . .
C22 C -0.0535(4) 0.3524(4) 0.1327(3) 0.0556(12) Uani 1 1 d . . . . .
H22 H -0.1175 0.3192 0.1205 0.067 Uiso 1 1 calc R U . . .
C50 C 0.4968(3) 1.0021(3) 0.2465(2) 0.0454(10) Uani 1 1 d . . . . .
H50 H 0.5185 0.9867 0.2062 0.055 Uiso 1 1 calc R U . . .
C23 C -0.0007(4) 0.3780(3) 0.2029(2) 0.0518(11) Uani 1 1 d . . . . .
H23 H -0.0284 0.3628 0.2390 0.062 Uiso 1 1 calc R U . . .
C52 C 0.5215(3) 1.0892(3) 0.3578(2) 0.0469(10) Uani 1 1 d . . . . .
H52 H 0.5601 1.1336 0.3941 0.056 Uiso 1 1 calc R U . . .
C24 C 0.0927(3) 0.4257(3) 0.2209(2) 0.0443(10) Uani 1 1 d . . . . .
H24 H 0.1294 0.4428 0.2694 0.053 Uiso 1 1 calc R U . . .
C54 C 0.3792(3) 0.9807(3) 0.3117(2) 0.0430(9) Uani 1 1 d . . . . .
H54 H 0.3194 0.9516 0.3161 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2933(3) 0.5242(3) 0.1179(2) 0.0349(8) Uani 1 1 d . . . . .
C56 C 0.2175(3) 0.9958(3) 0.4474(2) 0.0440(10) Uani 1 1 d . . . . .
H56 H 0.2620 0.9573 0.4307 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3523(4) 0.4572(3) 0.0985(3) 0.0511(11) Uani 1 1 d . . . . .
H26 H 0.3724 0.4066 0.1263 0.061 Uiso 1 1 calc R U . . .
C58 C 0.1886(5) 1.0977(4) 0.5380(3) 0.0656(14) Uani 1 1 d . . . . .
H58 H 0.2135 1.1303 0.5837 0.079 Uiso 1 1 calc R U . . .
C27 C 0.3818(5) 0.4642(4) 0.0387(3) 0.0679(15) Uani 1 1 d . . . . .
H27 H 0.4220 0.4181 0.0251 0.082 Uiso 1 1 calc R U . . .
C60 C 0.0518(4) 1.0607(3) 0.4292(3) 0.0558(12) Uani 1 1 d . . . . .
H60 H -0.0172 1.0667 0.4005 0.067 Uiso 1 1 calc R U . . .
C28 C 0.3533(4) 0.5376(4) -0.0012(3) 0.0615(14) Uani 1 1 d . . . . .
H28 H 0.3734 0.5418 -0.0425 0.074 Uiso 1 1 calc R U . . .
C62 C -0.0883(3) 0.8315(3) 0.3009(2) 0.0392(9) Uani 1 1 d . . . . .
H62 H -0.0386 0.7884 0.3212 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1418(3) 0.5008(2) 0.40664(18) 0.0310(8) Uani 1 1 d . . . . .
C64 C -0.2639(3) 0.8696(3) 0.2525(3) 0.0552(12) Uani 1 1 d . . . . .
H64 H -0.3350 0.8530 0.2398 0.066 Uiso 1 1 calc R U . . .
C65 C -0.2335(4) 0.9553(3) 0.2413(3) 0.0583(13) Uani 1 1 d . . . . .
H65 H -0.2840 0.9976 0.2207 0.070 Uiso 1 1 calc R U . . .
C66 C -0.1304(3) 0.9808(3) 0.2597(3) 0.0485(11) Uani 1 1 d . . . . .
H66 H -0.1100 1.0402 0.2517 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2468(3) 0.4887(3) 0.4243(2) 0.0401(9) Uani 1 1 d . . . . .
H14 H 0.2931 0.5402 0.4320 0.048 Uiso 1 1 calc R U . . .
C68 C 0.0748(4) 1.0000(3) 0.1867(3) 0.0510(11) Uani 1 1 d . . . . .
H68 H 0.0504 0.9389 0.1696 0.061 Uiso 1 1 calc R U . . .
C32 C 0.3467(4) 0.3618(3) 0.2520(2) 0.0485(10) Uani 1 1 d . . . . .
H32 H 0.2969 0.3270 0.2143 0.058 Uiso 1 1 calc R U . . .
C70 C 0.1225(5) 1.1504(4) 0.1665(4) 0.084(2) Uani 1 1 d . . . . .
H70 H 0.1301 1.1931 0.1347 0.100 Uiso 1 1 calc R U . . .
C33 C 0.4222(5) 0.3184(4) 0.3014(3) 0.0653(14) Uani 1 1 d . . . . .
H33 H 0.4241 0.2534 0.2969 0.078 Uiso 1 1 calc R U . . .
C72 C 0.1333(4) 1.1175(3) 0.2828(3) 0.0630(14) Uani 1 1 d . . . . .
H72 H 0.1494 1.1372 0.3318 0.076 Uiso 1 1 calc R U . . .
C34 C 0.4943(4) 0.3678(4) 0.3566(3) 0.0652(15) Uani 1 1 d . . . . .
H34 H 0.5458 0.3371 0.3900 0.078 Uiso 1 1 calc R U . . .
C16 C 0.2155(4) 0.3265(3) 0.4191(2) 0.0490(11) Uani 1 1 d . . . . .
H16 H 0.2413 0.2665 0.4231 0.059 Uiso 1 1 calc R U . . .
C35 C 0.4916(4) 0.4614(4) 0.3632(3) 0.0596(13) Uani 1 1 d . . . . .
H35 H 0.5412 0.4955 0.4017 0.072 Uiso 1 1 calc R U . . .
C29 C 0.2954(4) 0.6054(4) 0.0185(2) 0.0552(12) Uani 1 1 d . . . . .
H29 H 0.2765 0.6565 -0.0088 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1566(3) 0.7715(3) 0.4895(2) 0.0427(9) Uani 1 1 d . . . . .
H8 H 0.1492 0.8034 0.4485 0.051 Uiso 1 1 calc R U . . .
C30 C 0.2654(3) 0.5985(3) 0.0781(2) 0.0434(9) Uani 1 1 d . . . . .
H30 H 0.2255 0.6448 0.0917 0.052 Uiso 1 1 calc R U . . .
C9 C 0.1850(4) 0.8189(3) 0.5554(2) 0.0524(11) Uani 1 1 d . . . . .
H9 H 0.1973 0.8834 0.5597 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3448(3) 0.4571(3) 0.2584(2) 0.0365(8) Uani 1 1 d . . . . .
C57 C 0.2530(4) 1.0418(3) 0.5142(3) 0.0553(12) Uani 1 1 d . . . . .
H57 H 0.3215 1.0348 0.5435 0.066 Uiso 1 1 calc R U . . .
C1 C -0.0983(3) 0.6200(3) 0.4148(2) 0.0441(10) Uani 1 1 d . . . . .
H1 H -0.0653 0.6472 0.4616 0.053 Uiso 1 1 calc R U . . .
S2B S -0.0333(2) 0.6749(2) 0.12640(14) 0.0524(6) Uani 0.45 1 d D . P A 1
F6B F -0.1605(5) 0.8055(6) 0.1181(3) 0.080(2) Uani 0.45 1 d D . P A 1
F5B F -0.1881(10) 0.7242(7) 0.0226(6) 0.099(4) Uani 0.45 1 d . U P A 1
F4B F -0.0400(10) 0.8038(8) 0.0567(5) 0.118(4) Uani 0.45 1 d D U P A 1
O10B O -0.1178(8) 0.6278(10) 0.1437(5) 0.116(4) Uani 0.45 1 d D . P A 1
O9B O 0.0078(11) 0.6244(8) 0.0794(7) 0.129(4) Uani 0.45 1 d D . P A 1
C74B C -0.1185(6) 0.7546(6) 0.0743(5) 0.082(4) Uani 0.45 1 d D U P A 1
S2A S -0.01193(15) 0.72779(17) 0.11365(10) 0.0434(5) Uani 0.55 1 d D . P A 2
F4A F -0.1009(8) 0.5811(6) 0.1130(6) 0.170(4) Uani 0.55 1 d D U P A 2
F5A F -0.1862(7) 0.6759(6) 0.0346(3) 0.105(3) Uani 0.55 1 d D U P A 2
F6A F -0.1827(5) 0.6876(7) 0.1429(4) 0.122(3) Uani 0.55 1 d D U P A 2
O10A O -0.0458(10) 0.8166(5) 0.0938(6) 0.129(4) Uani 0.55 1 d D . P A 2
O9A O 0.0327(8) 0.6652(7) 0.0789(5) 0.116(4) Uani 0.55 1 d D . P A 2
C74A C -0.1329(6) 0.6670(7) 0.1000(4) 0.091(4) Uani 0.55 1 d D U P A 2
S3 S 0.29239(12) 0.76244(12) 0.82899(8) 0.0717(4) Uani 1 1 d . . . . .
F9 F 0.4847(4) 0.7282(6) 0.8680(5) 0.211(4) Uani 1 1 d . . . . .
F8 F 0.3971(5) 0.6821(6) 0.7596(4) 0.178(3) Uani 1 1 d . . . . .
F7 F 0.3817(6) 0.6101(5) 0.8436(4) 0.185(3) Uani 1 1 d . . . . .
O13 O 0.3150(5) 0.8458(4) 0.8056(3) 0.126(2) Uani 1 1 d . . . . .
O12 O 0.2056(4) 0.7122(5) 0.7793(3) 0.131(2) Uani 1 1 d . . . . .
O11 O 0.2947(4) 0.7667(4) 0.9017(2) 0.1015(16) Uani 1 1 d . . . . .
C75 C 0.3849(9) 0.6954(7) 0.8245(4) 0.115(3) Uani 1 1 d . . . . .
O100 O 0.5431(11) 1.0255(10) 1.0910(8) 0.148(5) Uani 0.5 1 d D U P B 1
C101 C 0.507(3) 1.0606(17) 1.0248(10) 0.22(2) Uani 0.5 1 d D U P B 1
C1AA C 0.4610(19) 0.980(2) 0.9703(7) 0.115(8) Uani 0.5 1 d D . P B 1
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'
F F 0.0171 0.0103 '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'
Yb Yb -0.3850 5.5486 '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
O2 Yb1 O3 91.06(10) . . ?
O2 Yb1 O1 92.08(9) . . ?
O3 Yb1 O1 173.15(9) . . ?
O2 Yb1 O4 178.37(9) . . ?
O3 Yb1 O4 89.32(9) . . ?
O1 Yb1 O4 87.72(9) . . ?
O2 Yb1 O8 92.41(10) . . ?
O3 Yb1 O8 94.21(11) . . ?
O1 Yb1 O8 91.75(11) . . ?
O4 Yb1 O8 85.98(10) . . ?
O2 Yb1 O5 88.58(10) . . ?
O3 Yb1 O5 86.54(10) . . ?
O1 Yb1 O5 87.45(10) . . ?
O4 Yb1 O5 93.02(10) . . ?
O8 Yb1 O5 178.75(10) . . ?
O6 S1 O7 119.1(3) . . ?
O6 S1 O5 113.0(2) . . ?
O7 S1 O5 113.5(2) . . ?
O6 S1 C73 104.0(2) . . ?
O7 S1 C73 103.6(2) . . ?
O5 S1 C73 100.7(2) . . ?
O2 P2 C19 111.67(16) . . ?
O2 P2 C31 109.77(17) . . ?
C19 P2 C31 107.44(18) . . ?
O2 P2 C25 110.72(16) . . ?
C19 P2 C25 108.82(18) . . ?
C31 P2 C25 108.31(18) . . ?
O3 P3 C37 108.63(16) . . ?
O3 P3 C43 111.51(18) . . ?
C37 P3 C43 108.83(19) . . ?
O3 P3 C49 111.05(17) . . ?
C37 P3 C49 106.66(17) . . ?
C43 P3 C49 110.00(19) . . ?
O1 P1 C7 112.00(16) . . ?
O1 P1 C0AA 111.20(16) . . ?
C7 P1 C0AA 108.81(18) . . ?
O1 P1 C13 111.76(16) . . ?
C7 P1 C13 107.11(17) . . ?
C0AA P1 C13 105.67(17) . . ?
O4 P4 C67 112.00(17) . . ?
O4 P4 C61 111.20(16) . . ?
C67 P4 C61 107.94(19) . . ?
O4 P4 C55 109.27(17) . . ?
C67 P4 C55 107.13(19) . . ?
C61 P4 C55 109.18(18) . . ?
P4 O4 Yb1 157.81(16) . . ?
P3 O3 Yb1 164.63(17) . . ?
P1 O1 Yb1 176.03(17) . . ?
S1 O5 Yb1 150.32(18) . . ?
P2 O2 Yb1 169.42(17) . . ?
S2A O8 Yb1 142.6(2) . . ?
S2B O8 Yb1 146.1(2) . . ?
C40 C39 C38 121.5(5) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C1 C0AA C2 119.5(4) . . ?
C1 C0AA P1 122.2(3) . . ?
C2 C0AA P1 118.0(3) . . ?
C3 C2 C0AA 119.7(4) . . ?
C3 C2 H2 120.1 . . ?
C0AA C2 H2 120.1 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C4 C5 C1 120.3(5) . . ?
C4 C5 H5 119.8 . . ?
C1 C5 H5 119.8 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C52 C53 C54 119.9(4) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C11 C12 C7 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C68 C69 C70 119.0(6) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 H69 120.5 . . ?
C66 C61 C62 119.7(4) . . ?
C66 C61 P4 121.4(3) . . ?
C62 C61 P4 118.9(3) . . ?
C38 C37 C42 117.4(4) . . ?
C38 C37 P3 123.8(3) . . ?
C42 C37 P3 118.8(3) . . ?
C64 C63 C62 120.4(4) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C40 C41 C42 120.8(5) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C56 C55 C60 119.8(4) . . ?
C56 C55 P4 118.2(3) . . ?
C60 C55 P4 121.9(3) . . ?
F1 C73 F2 107.7(5) . . ?
F1 C73 F3 109.1(4) . . ?
F2 C73 F3 108.5(4) . . ?
F1 C73 S1 112.6(3) . . ?
F2 C73 S1 111.1(3) . . ?
F3 C73 S1 107.8(4) . . ?
C58 C59 C60 120.1(5) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C41 C42 C37 118.6(5) . . ?
C41 C42 H42 120.7 . . ?
C37 C42 H42 120.7 . . ?
C17 C18 C13 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C68 C67 C72 119.8(4) . . ?
C68 C67 P4 118.8(3) . . ?
C72 C67 P4 121.5(4) . . ?
C20 C19 C24 119.2(4) . . ?
C20 C19 P2 122.5(3) . . ?
C24 C19 P2 118.2(3) . . ?
C70 C71 C72 121.0(6) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C44 C43 C48 119.3(4) . . ?
C44 C43 P3 117.9(3) . . ?
C48 C43 P3 122.8(4) . . ?
C31 C36 C35 119.4(4) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C46 C45 C44 120.4(6) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C37 C38 C39 121.7(4) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C46 C47 C48 120.8(6) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C39 C40 C41 120.1(5) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C54 C49 C50 119.2(4) . . ?
C54 C49 P3 119.9(3) . . ?
C50 C49 P3 120.9(3) . . ?
C8 C7 C12 118.9(4) . . ?
C8 C7 P1 120.4(3) . . ?
C12 C7 P1 120.6(3) . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C43 C48 C47 119.2(6) . . ?
C43 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C51 C50 C49 120.4(4) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C51 C52 C53 120.1(4) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C23 C24 C19 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C49 C54 C53 120.4(4) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C30 C25 C26 120.1(4) . . ?
C30 C25 P2 118.7(3) . . ?
C26 C25 P2 121.2(3) . . ?
C57 C56 C55 120.5(4) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C27 C26 C25 119.7(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C57 C58 C59 120.8(5) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C55 C60 C59 119.3(5) . . ?
C55 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C63 C62 C61 119.8(4) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C14 C13 C18 119.9(4) . . ?
C14 C13 P1 118.4(3) . . ?
C18 C13 P1 121.6(3) . . ?
C63 C64 C65 120.0(4) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.9(4) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C61 119.2(4) . . ?
C65 C66 H66 120.4 . . ?
C61 C66 H66 120.4 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C67 C68 C69 120.0(5) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C33 C32 C31 119.3(5) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C71 C70 C69 121.0(5) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C34 C33 C32 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C71 C72 C67 119.2(5) . . ?
C71 C72 H72 120.4 . . ?
C67 C72 H72 120.4 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C29 C30 C25 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C36 C31 C32 119.8(4) . . ?
C36 C31 P2 119.4(3) . . ?
C32 C31 P2 120.7(3) . . ?
C58 C57 C56 119.6(5) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C0AA C1 C5 120.0(5) . . ?
C0AA C1 H1 120.0 . . ?
C5 C1 H1 120.0 . . ?
O9B S2B O8 118.8(6) . . ?
O9B S2B O10B 115.6(7) . . ?
O8 S2B O10B 112.2(4) . . ?
O9B S2B C74B 106.0(7) . . ?
O8 S2B C74B 107.2(3) . . ?
O10B S2B C74B 93.0(7) . . ?
F5B C74B F6B 107.9(9) . . ?
F5B C74B F4B 113.3(11) . . ?
F6B C74B F4B 113.3(9) . . ?
F5B C74B S2B 118.4(7) . . ?
F6B C74B S2B 108.0(6) . . ?
F4B C74B S2B 95.6(7) . . ?
O9A S2A O10A 127.8(7) . . ?
O9A S2A O8 109.5(5) . . ?
O10A S2A O8 111.5(5) . . ?
O9A S2A C74A 99.2(6) . . ?
O10A S2A C74A 101.2(7) . . ?
O8 S2A C74A 103.3(3) . . ?
F6A C74A F5A 112.4(7) . . ?
F6A C74A F4A 105.2(8) . . ?
F5A C74A F4A 114.6(8) . . ?
F6A C74A S2A 118.1(6) . . ?
F5A C74A S2A 105.4(6) . . ?
F4A C74A S2A 101.0(7) . . ?
O13 S3 O11 115.3(4) . . ?
O13 S3 O12 113.2(4) . . ?
O11 S3 O12 115.2(3) . . ?
O13 S3 C75 105.5(4) . . ?
O11 S3 C75 105.0(4) . . ?
O12 S3 C75 100.5(5) . . ?
F7 C75 F8 103.2(8) . . ?
F7 C75 F9 101.9(8) . . ?
F8 C75 F9 102.3(9) . . ?
F7 C75 S3 118.0(8) . . ?
F8 C75 S3 115.0(7) . . ?
F9 C75 S3 114.4(7) . . ?
C1AA O100 C101 32(3) 2_677 . ?
C1AA C101 O100 59.2(16) 2_677 . ?
C1AA C101 C1AA 67(3) 2_677 . ?
O100 C101 C1AA 106.8(16) . . ?
C1AA C101 C101 46(2) 2_677 2_677 ?
O100 C101 C101 92.0(18) . 2_677 ?
C1AA C101 C101 20.2(14) . 2_677 ?
C101 C1AA O100 89(3) 2_677 2_677 ?
C101 C1AA C1AA 85(3) 2_677 2_677 ?
O100 C1AA C1AA 128.5(18) 2_677 2_677 ?
C101 C1AA C101 113(3) 2_677 . ?
O100 C1AA C101 125.4(17) 2_677 . ?
C1AA C1AA C101 28(2) 2_677 . ?
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
Yb1 O2 2.172(2) . ?
Yb1 O3 2.189(2) . ?
Yb1 O1 2.198(2) . ?
Yb1 O4 2.203(2) . ?
Yb1 O8 2.224(3) . ?
Yb1 O5 2.248(3) . ?
S1 O6 1.417(4) . ?
S1 O7 1.422(4) . ?
S1 O5 1.460(3) . ?
S1 C73 1.833(5) . ?
P2 O2 1.509(3) . ?
P2 C19 1.785(4) . ?
P2 C31 1.797(4) . ?
P2 C25 1.797(4) . ?
P3 O3 1.511(3) . ?
P3 C37 1.775(3) . ?
P3 C43 1.789(4) . ?
P3 C49 1.795(4) . ?
P1 O1 1.506(3) . ?
P1 C7 1.787(4) . ?
P1 C0AA 1.798(4) . ?
P1 C13 1.806(4) . ?
P4 O4 1.508(3) . ?
P4 C67 1.790(4) . ?
P4 C61 1.792(4) . ?
P4 C55 1.800(4) . ?
F2 C73 1.318(6) . ?
F1 C73 1.306(6) . ?
F3 C73 1.343(5) . ?
O8 S2A 1.437(3) . ?
O8 S2B 1.478(4) . ?
C39 C40 1.350(8) . ?
C39 C38 1.380(7) . ?
C39 H39 0.9500 . ?
C4 C5 1.360(8) . ?
C4 C3 1.383(8) . ?
C4 H4 0.9500 . ?
C0AA C1 1.385(6) . ?
C0AA C2 1.390(6) . ?
C2 C3 1.390(7) . ?
C2 H2 0.9500 . ?
C10 C9 1.380(7) . ?
C10 C11 1.380(7) . ?
C10 H10 0.9500 . ?
C5 C1 1.386(6) . ?
C5 H5 0.9500 . ?
C11 C12 1.383(6) . ?
C11 H11 0.9500 . ?
C53 C52 1.383(6) . ?
C53 C54 1.386(6) . ?
C53 H53 0.9500 . ?
C12 C7 1.395(5) . ?
C12 H12 0.9500 . ?
C3 H3 0.9500 . ?
C69 C68 1.380(7) . ?
C69 C70 1.392(9) . ?
C69 H69 0.9500 . ?
C61 C66 1.392(6) . ?
C61 C62 1.393(5) . ?
C37 C38 1.340(5) . ?
C37 C42 1.471(6) . ?
C63 C64 1.370(7) . ?
C63 C62 1.379(6) . ?
C63 H63 0.9500 . ?
C41 C40 1.360(8) . ?
C41 C42 1.386(7) . ?
C41 H41 0.9500 . ?
C15 C14 1.384(6) . ?
C15 C16 1.385(7) . ?
C15 H15 0.9500 . ?
C55 C56 1.388(6) . ?
C55 C60 1.389(6) . ?
C59 C58 1.378(8) . ?
C59 C60 1.390(7) . ?
C59 H59 0.9500 . ?
C17 C16 1.359(6) . ?
C17 C18 1.389(6) . ?
C17 H17 0.9500 . ?
C42 H42 0.9500 . ?
C18 C13 1.392(5) . ?
C18 H18 0.9500 . ?
C67 C68 1.378(6) . ?
C67 C72 1.390(6) . ?
C19 C20 1.390(6) . ?
C19 C24 1.397(6) . ?
C71 C70 1.332(10) . ?
C71 C72 1.379(8) . ?
C71 H71 0.9500 . ?
C43 C44 1.383(7) . ?
C43 C48 1.386(7) . ?
C36 C31 1.389(6) . ?
C36 C35 1.391(6) . ?
C36 H36 0.9500 . ?
C45 C46 1.354(10) . ?
C45 C44 1.382(8) . ?
C45 H45 0.9500 . ?
C38 H38 0.9500 . ?
C47 C46 1.351(10) . ?
C47 C48 1.390(8) . ?
C47 H47 0.9500 . ?
C40 H40 0.9500 . ?
C49 C54 1.382(6) . ?
C49 C50 1.394(5) . ?
C7 C8 1.389(6) . ?
C51 C50 1.379(6) . ?
C51 C52 1.381(7) . ?
C51 H51 0.9500 . ?
C44 H44 0.9500 . ?
C20 C21 1.385(7) . ?
C20 H20 0.9500 . ?
C46 H46 0.9500 . ?
C21 C22 1.375(7) . ?
C21 H21 0.9500 . ?
C48 H48 0.9500 . ?
C22 C23 1.375(6) . ?
C22 H22 0.9500 . ?
C50 H50 0.9500 . ?
C23 C24 1.381(6) . ?
C23 H23 0.9500 . ?
C52 H52 0.9500 . ?
C24 H24 0.9500 . ?
C54 H54 0.9500 . ?
C25 C30 1.383(6) . ?
C25 C26 1.384(6) . ?
C56 C57 1.377(6) . ?
C56 H56 0.9500 . ?
C26 C27 1.381(7) . ?
C26 H26 0.9500 . ?
C58 C57 1.372(8) . ?
C58 H58 0.9500 . ?
C27 C28 1.375(8) . ?
C27 H27 0.9500 . ?
C60 H60 0.9500 . ?
C28 C29 1.384(7) . ?
C28 H28 0.9500 . ?
C62 H62 0.9500 . ?
C13 C14 1.387(6) . ?
C64 C65 1.374(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C14 H14 0.9500 . ?
C68 H68 0.9500 . ?
C32 C33 1.384(7) . ?
C32 C31 1.392(6) . ?
C32 H32 0.9500 . ?
C70 H70 0.9500 . ?
C33 C34 1.373(8) . ?
C33 H33 0.9500 . ?
C72 H72 0.9500 . ?
C34 C35 1.367(8) . ?
C34 H34 0.9500 . ?
C16 H16 0.9500 . ?
C35 H35 0.9500 . ?
C29 C30 1.379(6) . ?
C29 H29 0.9500 . ?
C8 C9 1.371(6) . ?
C8 H8 0.9500 . ?
C30 H30 0.9500 . ?
C9 H9 0.9500 . ?
C57 H57 0.9500 . ?
C1 H1 0.9500 . ?
S2B O9B 1.401(8) . ?
S2B O10B 1.484(8) . ?
S2B C74B 1.807(8) . ?
F6B C74B 1.364(8) . ?
F5B C74B 1.212(14) . ?
F4B C74B 1.434(9) . ?
S2A O9A 1.365(6) . ?
S2A O10A 1.428(7) . ?
S2A C74A 1.806(8) . ?
F4A C74A 1.354(8) . ?
F5A C74A 1.295(8) . ?
F6A C74A 1.269(8) . ?
S3 O13 1.404(5) . ?
S3 O11 1.432(4) . ?
S3 O12 1.437(5) . ?
S3 C75 1.631(10) . ?
F9 C75 1.425(11) . ?
F8 C75 1.352(9) . ?
F7 C75 1.337(10) . ?
O100 C1AA 1.199(19) 2_677 ?
O100 C101 1.396(10) . ?
C101 C1AA 0.73(6) 2_677 ?
C101 C1AA 1.528(10) . ?
C101 C101 1.94(5) 2_677 ?
C1AA C101 0.73(6) 2_677 ?
C1AA O100 1.199(19) 2_677 ?
C1AA C1AA 1.41(3) 2_677 ?
