#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/56/7115690.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_7115690
loop_
_publ_author_name
'Brodie L. Reid'
'Stefano Stagni'
'Joanna M. Malicka'
'Massimo Cocchi'
'Garry S. Hanan'
'Mark I. Ogden'
'Massimiliano Massi'
_publ_section_title
;
 Lanthanoid beta-triketonates: a new class of highly efficient NIR
 emitters for bright NIR-OLEDs
;
_journal_name_full               Chem.Commun.
_journal_page_first              11580
_journal_paper_doi               10.1039/C4cc04961F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C180 H132 K2 O26 Yb2'
_chemical_formula_sum            'C180 H132 K2 O26 Yb2'
_chemical_formula_weight         3135.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-03-24
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                102.772(4)
_cell_angle_beta                 90.083(4)
_cell_angle_gamma                91.038(4)
_cell_formula_units_Z            1
_cell_length_a                   14.1075(12)
_cell_length_b                   14.4693(12)
_cell_length_c                   17.9695(14)
_cell_measurement_reflns_used    9257
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.598
_cell_measurement_theta_min      2.522
_cell_volume                     3576.6(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            254230
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.375
_diffrn_reflns_theta_min         2.521
_diffrn_source                   'Rotating Anode'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.494
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1203 before and 0.0870 after correction.
The Ratio of minimum to maximum transmission is 0.6356.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       plates
_exptl_crystal_F_000             1598
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.078
_refine_diff_density_max         2.638
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         13465
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1031P)²+6.7909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12372
_reflns_number_total             13465
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc04961f2.cif
_cod_data_source_block           brod11_0m
_cod_database_code               7115690
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O501-H501
 0.85 with sigma of 0.01
 C302-C305
 1.5 with sigma of 0.02
 C205-C202
 1.5 with sigma of 0.02
 C204-C217
 1.5 with sigma of 0.02
 C305-C302
 1.3 with sigma of 0.02
 C205-C202
 1.3 with sigma of 0.02
 C501-H501
 1.909817 with sigma of 0.02
 K1-H501
 3.33927 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C501(H50A,H50B)
3.b Aromatic/amide H refined with riding coordinates:
 C106(H106), C107(H107), C108(H108), C109(H109), C110(H110), C112(H112),
 C113(H113), C114(H114), C115(H115), C116(H116), C118(H118), C119(H119),
 C120(H120), C121(H121), C122(H122), C206(H206), C207(H207), C208(H208),
 C209(H209), C210(H210), C212(H212), C213(H213), C214(H214), C215(H215),
 C216(H216), C218(H218), C219(H219), C220(H220), C221(H221), C222(H222),
 C306(H306), C307(H307), C308(H308), C309(H309), C310(H310), C312(H312),
 C313(H313), C314(H314), C315(H315), C316(H316), C318(H318), C319(H319),
 C320(H320), C321(H321), C322(H322), C406(H406), C407(H407), C408(H408),
 C409(H409), C410(H410), C412(H412), C413(H413), C414(H414), C415(H415),
 C416(H416), C418(H418), C419(H419), C420(H420), C421(H421), C422(H422)
3.c Idealised Me refined as rotating group:
 C502(H50C,H50D,H50E)
;
#END Tags that were not found in dictionaries
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
C101 C 0.0367(3) 0.4146(3) 0.0961(2) 0.0395(9) Uani 1 1 d .
C102 C -0.0042(3) 0.5028(3) 0.1243(2) 0.0383(9) Uani 1 1 d .
C103 C -0.0212(3) 0.3266(3) 0.0669(2) 0.0396(9) Uani 1 1 d .
C104 C 0.1373(3) 0.4064(3) 0.0866(2) 0.0394(9) Uani 1 1 d .
C105 C -0.1101(3) 0.5137(3) 0.1263(2) 0.0378(9) Uani 1 1 d .
C106 C -0.1697(3) 0.4712(3) 0.0670(2) 0.0400(9) Uani 1 1 d .
H106 H -0.1448 0.4327 0.0234 0.048 Uiso 1 1 calc R
C107 C -0.2665(3) 0.4857(3) 0.0722(3) 0.0432(9) Uani 1 1 d .
H107 H -0.3064 0.4560 0.0326 0.052 Uiso 1 1 calc R
C108 C -0.3036(3) 0.5442(3) 0.1364(3) 0.0454(10) Uani 1 1 d .
H108 H -0.3686 0.5538 0.1398 0.054 Uiso 1 1 calc R
C109 C -0.2445(3) 0.5887(4) 0.1959(2) 0.0486(11) Uani 1 1 d .
H109 H -0.2697 0.6282 0.2390 0.058 Uiso 1 1 calc R
C110 C -0.1479(3) 0.5739(3) 0.1909(2) 0.0432(10) Uani 1 1 d .
H110 H -0.1080 0.6040 0.2305 0.052 Uiso 1 1 calc R
C111 C -0.0889(3) 0.2887(3) 0.1168(2) 0.0403(9) Uani 1 1 d .
C112 C -0.1444(3) 0.2088(3) 0.0847(2) 0.0427(9) Uani 1 1 d .
H112 H -0.1399 0.1824 0.0327 0.051 Uiso 1 1 calc R
C113 C -0.2060(3) 0.1685(4) 0.1287(3) 0.0492(11) Uani 1 1 d .
H113 H -0.2414 0.1144 0.1069 0.059 Uiso 1 1 calc R
C114 C -0.2146(4) 0.2096(4) 0.2063(3) 0.0532(12) Uani 1 1 d .
H114 H -0.2563 0.1833 0.2363 0.064 Uiso 1 1 calc R
C115 C -0.1612(4) 0.2892(4) 0.2384(3) 0.0534(12) Uani 1 1 d .
H115 H -0.1685 0.3173 0.2898 0.064 Uiso 1 1 calc R
C116 C -0.0969(4) 0.3282(3) 0.1951(3) 0.0455(10) Uani 1 1 d .
H116 H -0.0592 0.3802 0.2179 0.055 Uiso 1 1 calc R
C117 C 0.1778(3) 0.3111(3) 0.0531(2) 0.0389(9) Uani 1 1 d .
C118 C 0.2202(3) 0.2935(3) -0.0185(3) 0.0434(10) Uani 1 1 d .
H118 H 0.2230 0.3411 -0.0458 0.052 Uiso 1 1 calc R
C119 C 0.2581(4) 0.2065(4) -0.0492(3) 0.0495(11) Uani 1 1 d .
H119 H 0.2855 0.1953 -0.0973 0.059 Uiso 1 1 calc R
C120 C 0.2553(4) 0.1357(4) -0.0085(3) 0.0496(11) Uani 1 1 d .
H120 H 0.2808 0.0769 -0.0293 0.059 Uiso 1 1 calc R
C121 C 0.2143(4) 0.1525(3) 0.0634(3) 0.0489(11) Uani 1 1 d .
H121 H 0.2132 0.1053 0.0911 0.059 Uiso 1 1 calc R
C122 C 0.1751(3) 0.2394(3) 0.0935(2) 0.0440(10) Uani 1 1 d .
H122 H 0.1467 0.2501 0.1412 0.053 Uiso 1 1 calc R
C201 C 0.2570(3) 0.4632(3) 0.3294(2) 0.0379(9) Uani 1 1 d .
C202 C 0.1600(3) 0.4756(3) 0.3150(2) 0.0414(9) Uani 1 1 d D
C203 C 0.2827(3) 0.4054(3) 0.3860(2) 0.0390(9) Uani 1 1 d .
C204 C 0.3301(3) 0.5028(3) 0.2909(2) 0.0375(9) Uani 1 1 d D
C205 C 0.0871(3) 0.4199(4) 0.3490(2) 0.0455(10) Uani 1 1 d D
C206 C 0.0919(4) 0.3206(4) 0.3375(3) 0.0502(11) Uani 1 1 d .
H206 H 0.1402 0.2885 0.3079 0.060 Uiso 1 1 calc R
C207 C 0.0246(4) 0.2704(4) 0.3703(3) 0.0561(12) Uani 1 1 d .
H207 H 0.0281 0.2049 0.3626 0.067 Uiso 1 1 calc R
C208 C -0.0473(4) 0.3180(4) 0.4141(3) 0.0585(13) Uani 1 1 d .
H208 H -0.0914 0.2844 0.4367 0.070 Uiso 1 1 calc R
C209 C -0.0538(4) 0.4140(4) 0.4243(3) 0.0566(13) Uani 1 1 d .
H209 H -0.1028 0.4454 0.4534 0.068 Uiso 1 1 calc R
C210 C 0.0124(4) 0.4654(4) 0.3914(3) 0.0523(11) Uani 1 1 d .
H210 H 0.0065 0.5306 0.3979 0.063 Uiso 1 1 calc R
C211 C 0.3309(3) 0.3130(3) 0.3590(2) 0.0409(9) Uani 1 1 d .
C212 C 0.3630(3) 0.2624(3) 0.4115(3) 0.0456(10) Uani 1 1 d .
H212 H 0.3586 0.2889 0.4635 0.055 Uiso 1 1 calc R
C213 C 0.4011(4) 0.1735(4) 0.3875(3) 0.0542(12) Uani 1 1 d .
H213 H 0.4238 0.1414 0.4231 0.065 Uiso 1 1 calc R
C214 C 0.4053(4) 0.1321(4) 0.3098(3) 0.0528(11) Uani 1 1 d .
H214 H 0.4290 0.0714 0.2933 0.063 Uiso 1 1 calc R
C215 C 0.3739(4) 0.1818(4) 0.2573(3) 0.0519(11) Uani 1 1 d .
H215 H 0.3780 0.1547 0.2055 0.062 Uiso 1 1 calc R
C216 C 0.3367(3) 0.2707(3) 0.2807(2) 0.0449(10) Uani 1 1 d .
H216 H 0.3153 0.3029 0.2447 0.054 Uiso 1 1 calc R
C217 C 0.4303(3) 0.4979(3) 0.3152(2) 0.0399(9) Uani 1 1 d D
C218 C 0.4585(3) 0.5281(3) 0.3916(2) 0.0443(10) Uani 1 1 d .
H218 H 0.4128 0.5468 0.4288 0.053 Uiso 1 1 calc R
C219 C 0.5521(4) 0.5308(4) 0.4125(3) 0.0516(11) Uani 1 1 d .
H219 H 0.5694 0.5534 0.4633 0.062 Uiso 1 1 calc R
C220 C 0.6212(4) 0.4997(4) 0.3581(3) 0.0590(14) Uani 1 1 d .
H220 H 0.6847 0.5006 0.3724 0.071 Uiso 1 1 calc R
C221 C 0.5948(4) 0.4674(4) 0.2820(3) 0.0558(13) Uani 1 1 d .
H221 H 0.6403 0.4447 0.2455 0.067 Uiso 1 1 calc R
C222 C 0.5010(3) 0.4691(3) 0.2608(3) 0.0454(10) Uani 1 1 d .
H222 H 0.4843 0.4507 0.2095 0.055 Uiso 1 1 calc R
C301 C 0.2123(3) 0.8101(3) 0.3701(3) 0.0448(10) Uani 1 1 d .
C302 C 0.1204(3) 0.7728(3) 0.3454(3) 0.0474(10) Uani 1 1 d D
C303 C 0.2298(4) 0.8660(4) 0.4495(3) 0.0498(11) Uani 1 1 d .
C304 C 0.2933(3) 0.7869(3) 0.3228(2) 0.0416(9) Uani 1 1 d .
C305 C 0.0336(4) 0.7856(4) 0.3961(3) 0.0583(13) Uani 1 1 d D
C306 C 0.0097(5) 0.8646(5) 0.4500(4) 0.0727(17) Uani 1 1 d .
H306 H 0.0502 0.9173 0.4609 0.087 Uiso 1 1 calc R
C307 C -0.0781(5) 0.8648(5) 0.4888(4) 0.084(2) Uani 1 1 d .
H307 H -0.0955 0.9197 0.5233 0.100 Uiso 1 1 calc R
C308 C -0.1358(5) 0.7905(6) 0.4778(4) 0.082(2) Uani 1 1 d .
H308 H -0.1913 0.7924 0.5060 0.098 Uiso 1 1 calc R
C309 C -0.1139(4) 0.7108(5) 0.4251(4) 0.0731(17) Uani 1 1 d .
H309 H -0.1545 0.6581 0.4163 0.088 Uiso 1 1 calc R
C310 C -0.0303(4) 0.7095(4) 0.3846(3) 0.0597(13) Uani 1 1 d .
H310 H -0.0162 0.6552 0.3482 0.072 Uiso 1 1 calc R
C311 C 0.2721(3) 0.8169(4) 0.5059(2) 0.0459(10) Uani 1 1 d .
C312 C 0.3110(4) 0.8711(4) 0.5736(3) 0.0505(11) Uani 1 1 d .
H312 H 0.3089 0.9369 0.5834 0.061 Uiso 1 1 calc R
C313 C 0.3523(4) 0.8273(4) 0.6256(3) 0.0557(12) Uani 1 1 d .
H313 H 0.3792 0.8637 0.6700 0.067 Uiso 1 1 calc R
C314 C 0.3541(4) 0.7295(4) 0.6125(3) 0.0574(13) Uani 1 1 d .
H314 H 0.3826 0.7003 0.6478 0.069 Uiso 1 1 calc R
C315 C 0.3135(4) 0.6752(4) 0.5467(3) 0.0522(12) Uani 1 1 d .
H315 H 0.3126 0.6094 0.5385 0.063 Uiso 1 1 calc R
C316 C 0.2743(3) 0.7188(4) 0.4934(3) 0.0469(10) Uani 1 1 d .
H316 H 0.2490 0.6820 0.4484 0.056 Uiso 1 1 calc R
C317 C 0.3907(3) 0.8200(3) 0.3513(2) 0.0416(9) Uani 1 1 d .
C318 C 0.4148(4) 0.9142(4) 0.3858(3) 0.0486(11) Uani 1 1 d .
H318 H 0.3686 0.9602 0.3932 0.058 Uiso 1 1 calc R
C319 C 0.5072(4) 0.9388(4) 0.4088(3) 0.0515(11) Uani 1 1 d .
H319 H 0.5229 1.0017 0.4305 0.062 Uiso 1 1 calc R
C320 C 0.5765(4) 0.8706(4) 0.4000(3) 0.0537(12) Uani 1 1 d .
H320 H 0.6379 0.8871 0.4175 0.064 Uiso 1 1 calc R
C321 C 0.5536(4) 0.7773(4) 0.3648(3) 0.0533(11) Uani 1 1 d .
H321 H 0.5999 0.7313 0.3584 0.064 Uiso 1 1 calc R
C322 C 0.4619(4) 0.7526(3) 0.3392(3) 0.0478(10) Uani 1 1 d .
H322 H 0.4476 0.6906 0.3138 0.057 Uiso 1 1 calc R
C401 C 0.2850(3) 0.8044(3) 0.0983(2) 0.0412(9) Uani 1 1 d .
C402 C 0.1920(3) 0.8106(3) 0.1259(2) 0.0410(9) Uani 1 1 d .
C403 C 0.3311(3) 0.8922(3) 0.0834(2) 0.0419(10) Uani 1 1 d .
C404 C 0.3301(3) 0.7146(3) 0.0794(2) 0.0384(9) Uani 1 1 d .
C405 C 0.1448(3) 0.9055(3) 0.1487(2) 0.0438(10) Uani 1 1 d .
C406 C 0.1804(4) 0.9724(4) 0.2114(3) 0.0497(11) Uani 1 1 d .
H406 H 0.2343 0.9593 0.2368 0.060 Uiso 1 1 calc R
C407 C 0.1356(4) 1.0575(4) 0.2358(3) 0.0542(12) Uani 1 1 d .
H407 H 0.1594 1.1015 0.2778 0.065 Uiso 1 1 calc R
C408 C 0.0559(4) 1.0782(4) 0.1985(3) 0.0557(13) Uani 1 1 d .
H408 H 0.0265 1.1360 0.2151 0.067 Uiso 1 1 calc R
C409 C 0.0196(4) 1.0129(4) 0.1362(3) 0.0520(11) Uani 1 1 d .
H409 H -0.0341 1.0268 0.1110 0.062 Uiso 1 1 calc R
C410 C 0.0639(3) 0.9267(3) 0.1116(3) 0.0455(10) Uani 1 1 d .
H410 H 0.0393 0.8827 0.0699 0.055 Uiso 1 1 calc R
C411 C 0.4268(3) 0.9227(3) 0.1174(2) 0.0411(9) Uani 1 1 d .
C412 C 0.4730(3) 0.9985(3) 0.0960(3) 0.0445(10) Uani 1 1 d .
H412 H 0.4448 1.0282 0.0609 0.053 Uiso 1 1 calc R
C413 C 0.5610(4) 1.0297(3) 0.1269(3) 0.0506(11) Uani 1 1 d .
H413 H 0.5919 1.0801 0.1122 0.061 Uiso 1 1 calc R
C414 C 0.6030(4) 0.9863(4) 0.1794(3) 0.0509(11) Uani 1 1 d .
H414 H 0.6621 1.0075 0.1999 0.061 Uiso 1 1 calc R
C415 C 0.5571(3) 0.9110(3) 0.2017(2) 0.0463(10) Uani 1 1 d .
H415 H 0.5853 0.8817 0.2370 0.056 Uiso 1 1 calc R
C416 C 0.4693(3) 0.8798(3) 0.1711(2) 0.0446(10) Uani 1 1 d .
H416 H 0.4382 0.8299 0.1864 0.053 Uiso 1 1 calc R
C417 C 0.4132(3) 0.7010(3) 0.0261(2) 0.0402(9) Uani 1 1 d .
C418 C 0.4179(3) 0.7448(3) -0.0359(2) 0.0428(9) Uani 1 1 d .
H418 H 0.3703 0.7853 -0.0437 0.051 Uiso 1 1 calc R
C419 C 0.4938(4) 0.7275(3) -0.0858(3) 0.0481(11) Uani 1 1 d .
H419 H 0.4972 0.7571 -0.1267 0.058 Uiso 1 1 calc R
C420 C 0.5640(4) 0.6668(4) -0.0751(3) 0.0504(11) Uani 1 1 d .
H420 H 0.6154 0.6565 -0.1081 0.060 Uiso 1 1 calc R
C421 C 0.5580(3) 0.6208(4) -0.0148(3) 0.0508(11) Uani 1 1 d .
H421 H 0.6049 0.5790 -0.0079 0.061 Uiso 1 1 calc R
C422 C 0.4823(3) 0.6374(3) 0.0348(3) 0.0460(10) Uani 1 1 d .
H422 H 0.4777 0.6056 0.0744 0.055 Uiso 1 1 calc R
C501 C -0.1680(5) 0.9392(6) 0.2769(4) 0.085(2) Uani 1 1 d D
H50A H -0.2337 0.9423 0.2931 0.103 Uiso 1 1 calc R
H50B H -0.1652 0.9534 0.2267 0.103 Uiso 1 1 calc R
C502 C -0.1097(6) 1.0121(7) 0.3323(5) 0.101(3) Uani 1 1 d .
H50C H -0.0445 1.0086 0.3167 0.152 Uiso 1 1 calc GR
H50D H -0.1145 0.9997 0.3825 0.152 Uiso 1 1 calc GR
H50E H -0.1328 1.0742 0.3329 0.152 Uiso 1 1 calc GR
K1 K -0.04082(8) 0.74549(9) 0.14817(7) 0.0595(3) Uani 1 1 d D
O11 O 0.2901(2) 0.7356(2) 0.25606(16) 0.0448(7) Uani 1 1 d .
O101 O 0.0423(2) 0.5797(2) 0.14788(16) 0.0401(6) Uani 1 1 d .
O102 O -0.0105(2) 0.2816(2) 0.00059(16) 0.0426(7) Uani 1 1 d .
O103 O 0.1961(2) 0.4741(2) 0.10558(16) 0.0398(6) Uani 1 1 d .
O201 O 0.1304(2) 0.5301(2) 0.27447(17) 0.0456(7) Uani 1 1 d .
O203 O 0.3161(2) 0.5454(2) 0.23762(16) 0.0433(7) Uani 1 1 d .
O301 O 0.1057(2) 0.7200(2) 0.28062(18) 0.0491(7) Uani 1 1 d .
O302 O 0.2115(3) 0.9506(3) 0.4691(2) 0.0645(10) Uani 1 1 d .
O303 O 0.2618(2) 0.4312(2) 0.45390(16) 0.0443(7) Uani 1 1 d .
O401 O 0.1423(2) 0.7403(2) 0.13577(17) 0.0435(7) Uani 1 1 d .
O402 O 0.2905(2) 0.9423(2) 0.04696(18) 0.0474(7) Uani 1 1 d .
O403 O 0.3032(2) 0.6426(2) 0.10211(16) 0.0405(6) Uani 1 1 d .
O501 O -0.1341(4) 0.8451(4) 0.2728(3) 0.0980(17) Uani 1 1 d D
H501 H -0.131(6) 0.837(3) 0.3186(11) 0.147 Uiso 1 1 d DR
Yb1 Yb 0.19349(2) 0.61834(2) 0.19109(2) 0.03843(10) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 '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
C102 C101 C103 122.5(4) . .
C102 C101 C104 120.9(4) . .
C104 C101 C103 116.3(4) . .
C101 C102 C105 121.2(4) . .
O101 C102 C101 124.6(4) . .
O101 C102 C105 114.2(4) . .
C111 C103 C101 121.7(4) . .
O102 C103 C101 119.6(4) . .
O102 C103 C111 118.7(4) . .
C101 C104 C117 119.1(4) . .
O103 C104 C101 124.6(4) . .
O103 C104 C117 116.4(4) . .
C106 C105 C102 123.5(4) . .
C106 C105 C110 119.5(4) . .
C110 C105 C102 117.0(4) . .
C105 C106 H106 119.8 . .
C105 C106 C107 120.4(4) . .
C107 C106 H106 119.8 . .
C106 C107 H107 120.0 . .
C108 C107 C106 119.9(4) . .
C108 C107 H107 120.0 . .
C107 C108 H108 119.8 . .
C107 C108 C109 120.4(4) . .
C109 C108 H108 119.8 . .
C108 C109 H109 120.2 . .
C110 C109 C108 119.7(4) . .
C110 C109 H109 120.2 . .
C105 C110 H110 120.0 . .
C109 C110 C105 120.1(4) . .
C109 C110 H110 120.0 . .
C112 C111 C103 118.6(4) . .
C112 C111 C116 118.9(4) . .
C116 C111 C103 122.5(4) . .
C111 C112 H112 119.4 . .
C113 C112 C111 121.1(4) . .
C113 C112 H112 119.4 . .
C112 C113 H113 120.3 . .
C112 C113 C114 119.4(5) . .
C114 C113 H113 120.3 . .
C113 C114 H114 120.0 . .
C115 C114 C113 119.9(4) . .
C115 C114 H114 120.0 . .
C114 C115 H115 119.5 . .
C114 C115 C116 121.0(4) . .
C116 C115 H115 119.5 . .
C111 C116 H116 120.2 . .
C115 C116 C111 119.6(4) . .
C115 C116 H116 120.2 . .
C118 C117 C104 120.4(4) . .
C122 C117 C104 120.7(4) . .
C122 C117 C118 118.8(4) . .
C117 C118 H118 119.6 . .
C117 C118 K1 106.3(3) . 2_565
C119 C118 C117 120.7(4) . .
C119 C118 H118 119.6 . .
C119 C118 K1 91.5(3) . 2_565
K1 C118 H118 71.9 2_565 .
C118 C119 H119 120.0 . .
C118 C119 C120 120.0(4) . .
C120 C119 H119 120.0 . .
C119 C120 H120 120.0 . .
C119 C120 C121 120.0(4) . .
C121 C120 H120 120.0 . .
C120 C121 H121 120.1 . .
C122 C121 C120 119.8(4) . .
C122 C121 H121 120.1 . .
C117 C122 H122 119.7 . .
C121 C122 C117 120.6(4) . .
C121 C122 H122 119.7 . .
C202 C201 C203 118.6(4) . .
C202 C201 C204 121.7(4) . .
C204 C201 C203 119.6(4) . .
C201 C202 C205 118.6(4) . .
O201 C202 C201 123.9(4) . .
O201 C202 C205 117.5(4) . .
C211 C203 C201 119.3(3) . .
O303 C203 C201 121.2(4) . .
O303 C203 C211 119.4(4) . .
C201 C204 C217 119.3(4) . .
O203 C204 C201 124.4(4) . .
O203 C204 C217 116.2(4) . .
C206 C205 C202 121.0(4) . .
C210 C205 C202 120.5(5) . .
C210 C205 C206 118.5(4) . .
C205 C206 H206 119.9 . .
C207 C206 C205 120.1(5) . .
C207 C206 H206 119.9 . .
C206 C207 H207 120.0 . .
C208 C207 C206 120.1(5) . .
C208 C207 H207 120.0 . .
C207 C208 H208 119.9 . .
C209 C208 C207 120.3(5) . .
C209 C208 H208 119.9 . .
C208 C209 H209 119.7 . .
C208 C209 C210 120.5(5) . .
C210 C209 H209 119.7 . .
C205 C210 C209 120.5(5) . .
C205 C210 H210 119.8 . .
C209 C210 H210 119.8 . .
C212 C211 C203 120.2(4) . .
C212 C211 C216 118.4(4) . .
C216 C211 C203 121.1(4) . .
C211 C212 H212 119.5 . .
C213 C212 C211 121.0(4) . .
C213 C212 H212 119.5 . .
C212 C213 H213 120.0 . .
C212 C213 C214 119.9(5) . .
C214 C213 H213 120.0 . .
C213 C214 H214 120.3 . .
C215 C214 C213 119.5(5) . .
C215 C214 H214 120.3 . .
C214 C215 H215 119.5 . .
C216 C215 C214 121.0(4) . .
C216 C215 H215 119.5 . .
C211 C216 H216 119.9 . .
C215 C216 C211 120.2(5) . .
C215 C216 H216 119.9 . .
C218 C217 C204 121.7(4) . .
C222 C217 C204 120.3(4) . .
C222 C217 C218 117.7(4) . .
C217 C218 H218 119.3 . .
C219 C218 C217 121.4(4) . .
C219 C218 H218 119.3 . .
C218 C219 H219 119.9 . .
C218 C219 C220 120.2(5) . .
C220 C219 H219 119.9 . .
C219 C220 H220 120.3 . .
C219 C220 C221 119.5(5) . .
C221 C220 H220 120.3 . .
C220 C221 H221 120.0 . .
C222 C221 C220 119.9(5) . .
C222 C221 H221 120.0 . .
C217 C222 H222 119.4 . .
C221 C222 C217 121.1(4) . .
C221 C222 H222 119.4 . .
C302 C301 C303 121.6(4) . .
C304 C301 C302 121.3(4) . .
C304 C301 C303 116.8(4) . .
C301 C302 C305 123.8(4) . .
O301 C302 C301 122.5(4) . .
O301 C302 C305 113.6(4) . .
C311 C303 C301 118.3(4) . .
O302 C303 C301 122.2(5) . .
O302 C303 C311 119.6(4) . .
C301 C304 C317 121.1(4) . .
O11 C304 C301 123.9(4) . .
O11 C304 C317 115.0(4) . .
C306 C305 C302 127.5(5) . .
C306 C305 C310 116.5(5) . .
C310 C305 C302 115.9(5) . .
C305 C306 H306 120.5 . .
C305 C306 C307 119.0(6) . .
C307 C306 H306 120.5 . .
C306 C307 H307 118.7 . .
C308 C307 C306 122.7(7) . .
C308 C307 H307 118.7 . .
C307 C308 H308 120.2 . .
C307 C308 C309 119.7(6) . .
C309 C308 H308 120.2 . .
C308 C309 H309 120.5 . .
C308 C309 C310 118.9(7) . .
C310 C309 H309 120.5 . .
C305 C310 H310 118.5 . .
C309 C310 C305 123.0(6) . .
C309 C310 H310 118.5 . .
C312 C311 C303 119.1(5) . .
C316 C311 C303 122.1(4) . .
C316 C311 C312 118.8(5) . .
C311 C312 H312 120.0 . .
C313 C312 C311 120.1(5) . .
C313 C312 H312 120.0 . .
C312 C313 H313 119.7 . .
C312 C313 C314 120.6(5) . .
C314 C313 H313 119.7 . .
C313 C314 H314 120.1 . .
C313 C314 C315 119.8(5) . .
C315 C314 H314 120.1 . .
C314 C315 H315 120.1 . .
C316 C315 C314 119.9(5) . .
C316 C315 H315 120.1 . .
C311 C316 H316 119.6 . .
C315 C316 C311 120.9(5) . .
C315 C316 H316 119.6 . .
C318 C317 C304 124.1(4) . .
C322 C317 C304 117.0(4) . .
C322 C317 C318 118.8(4) . .
C317 C318 H318 119.9 . .
C319 C318 C317 120.2(5) . .
C319 C318 H318 119.9 . .
C318 C319 H319 119.7 . .
C318 C319 C320 120.6(5) . .
C320 C319 H319 119.7 . .
C319 C320 H320 120.2 . .
C319 C320 C321 119.5(5) . .
C321 C320 H320 120.2 . .
C320 C321 H321 119.9 . .
C322 C321 C320 120.2(5) . .
C322 C321 H321 119.9 . .
C317 C322 H322 119.7 . .
C321 C322 C317 120.5(5) . .
C321 C322 H322 119.7 . .
C402 C401 C403 117.9(4) . .
C402 C401 C404 120.1(4) . .
C404 C401 C403 121.8(4) . .
C401 C402 C405 120.6(4) . .
O401 C402 C401 124.3(4) . .
O401 C402 C405 115.1(4) . .
C401 C403 C411 119.2(4) . .
O402 C403 C401 121.5(4) . .
O402 C403 C411 119.2(4) . .
C401 C404 C417 119.8(4) . .
O403 C404 C401 124.5(4) . .
O403 C404 C417 115.7(4) . .
C406 C405 C402 119.1(4) . .
C410 C405 C402 122.0(4) . .
C410 C405 C406 118.9(4) . .
C405 C406 H406 119.9 . .
C407 C406 C405 120.2(5) . .
C407 C406 H406 119.9 . .
C406 C407 H407 119.7 . .
C406 C407 C408 120.6(5) . .
C408 C407 H407 119.7 . .
C407 C408 H408 119.9 . .
C407 C408 C409 120.1(5) . .
C409 C408 H408 119.9 . .
C408 C409 H409 120.2 . .
C408 C409 C410 119.7(5) . .
C410 C409 H409 120.2 . .
C405 C410 H410 119.7 . .
C409 C410 C405 120.6(5) . .
C409 C410 H410 119.7 . .
C412 C411 C403 118.2(4) . .
C412 C411 C416 119.4(4) . .
C416 C411 C403 122.4(4) . .
C411 C412 H412 120.0 . .
C413 C412 C411 120.0(5) . .
C413 C412 H412 120.0 . .
C412 C413 H413 119.8 . .
C414 C413 C412 120.3(4) . .
C414 C413 H413 119.8 . .
C413 C414 H414 119.9 . .
C413 C414 C415 120.1(5) . .
C415 C414 H414 119.9 . .
C414 C415 H415 120.1 . .
C416 C415 C414 119.7(5) . .
C416 C415 H415 120.1 . .
C411 C416 H416 119.8 . .
C415 C416 C411 120.5(4) . .
C415 C416 H416 119.8 . .
C418 C417 C404 121.4(4) . .
C422 C417 C404 119.0(4) . .
C422 C417 C418 119.4(4) . .
C417 C418 H418 120.1 . .
C419 C418 C417 119.8(4) . .
C419 C418 H418 120.1 . .
C418 C419 H419 119.8 . .
C420 C419 C418 120.4(4) . .
C420 C419 H419 119.8 . .
C419 C420 H420 120.0 . .
C419 C420 C421 119.9(4) . .
C421 C420 H420 120.0 . .
C420 C421 H421 120.1 . .
C422 C421 C420 119.8(5) . .
C422 C421 H421 120.1 . .
C417 C422 H422 119.7 . .
C421 C422 C417 120.6(4) . .
C421 C422 H422 119.7 . .
H50A C501 H50B 108.0 . .
C502 C501 H50A 109.4 . .
C502 C501 H50B 109.4 . .
O501 C501 H50A 109.4 . .
O501 C501 H50B 109.4 . .
O501 C501 C502 111.3(7) . .
C501 C502 H50C 109.5 . .
C501 C502 H50D 109.5 . .
C501 C502 H50E 109.5 . .
H50C C502 H50D 109.5 . .
H50C C502 H50E 109.5 . .
H50D C502 H50E 109.5 . .
O101 K1 C118 108.76(11) . 2_565
O101 K1 O102 86.62(10) . 2_565
O101 K1 O301 57.69(9) . .
O101 K1 O501 122.17(14) . .
O102 K1 C118 63.83(10) 2_565 2_565
O102 K1 O301 122.38(9) 2_565 .
O102 K1 O501 151.02(14) 2_565 .
O301 K1 C118 162.05(11) . 2_565
O401 K1 C118 133.11(11) . 2_565
O401 K1 O101 62.63(10) . .
O401 K1 O102 69.55(10) . 2_565
O401 K1 O301 54.55(9) . .
O401 K1 O501 124.10(16) . .
O501 K1 C118 100.08(15) . 2_565
O501 K1 O301 80.63(13) . .
C304 O11 Yb1 135.9(3) . .
C102 O101 K1 119.4(3) . .
C102 O101 Yb1 135.0(3) . .
Yb1 O101 K1 105.57(11) . .
C103 O102 K1 156.3(3) . 2_565
C104 O103 Yb1 134.1(3) . .
C202 O201 Yb1 137.8(3) . .
C204 O203 Yb1 137.9(3) . .
C302 O301 K1 129.4(3) . .
C302 O301 Yb1 136.4(3) . .
Yb1 O301 K1 89.85(10) . .
C402 O401 K1 122.6(3) . .
C402 O401 Yb1 126.3(3) . .
Yb1 O401 K1 107.15(11) . .
C404 O403 Yb1 133.2(3) . .
C501 O501 K1 122.4(4) . .
C501 O501 H501 107.7(18) . .
K1 O501 H501 126.4(19) . .
O11 Yb1 O101 144.97(11) . .
O11 Yb1 O103 142.09(11) . .
O11 Yb1 O201 109.90(11) . .
O11 Yb1 O203 73.56(12) . .
O11 Yb1 O301 70.96(11) . .
O11 Yb1 O401 81.85(11) . .
O11 Yb1 O403 75.67(10) . .
O101 Yb1 O103 71.75(10) . .
O101 Yb1 O201 75.26(11) . .
O101 Yb1 O203 137.21(11) . .
O101 Yb1 O301 78.27(11) . .
O101 Yb1 O401 72.97(11) . .
O101 Yb1 O403 116.70(10) . .
O103 Yb1 O201 84.13(11) . .
O103 Yb1 O301 145.92(11) . .
O103 Yb1 O401 112.67(11) . .
O103 Yb1 O403 76.68(10) . .
O203 Yb1 O103 78.24(11) . .
O203 Yb1 O201 71.91(10) . .
O203 Yb1 O301 116.03(11) . .
O203 Yb1 O401 148.60(11) . .
O203 Yb1 O403 84.02(10) . .
O301 Yb1 O201 72.73(12) . .
O301 Yb1 O401 72.17(11) . .
O401 Yb1 O201 136.39(11) . .
O403 Yb1 O201 151.84(11) . .
O403 Yb1 O301 132.91(11) . .
O403 Yb1 O401 71.00(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C101 C102 1.400(6) .
C101 C103 1.493(6) .
C101 C104 1.434(6) .
C102 C105 1.505(6) .
C102 O101 1.270(5) .
C103 C111 1.489(6) .
C103 O102 1.236(5) .
C104 C117 1.501(6) .
C104 O103 1.259(5) .
C105 C106 1.382(6) .
C105 C110 1.401(6) .
C106 H106 0.9300 .
C106 C107 1.385(6) .
C107 H107 0.9300 .
C107 C108 1.381(6) .
C108 H108 0.9300 .
C108 C109 1.388(7) .
C109 H109 0.9300 .
C109 C110 1.383(7) .
C110 H110 0.9300 .
C111 C112 1.397(6) .
C111 C116 1.403(6) .
C112 H112 0.9300 .
C112 C113 1.382(6) .
C113 H113 0.9300 .
C113 C114 1.395(7) .
C114 H114 0.9300 .
C114 C115 1.379(8) .
C115 H115 0.9300 .
C115 C116 1.387(7) .
C116 H116 0.9300 .
C117 C118 1.394(6) .
C117 C122 1.391(6) .
C118 H118 0.9300 .
C118 C119 1.375(7) .
C118 K1 3.392(5) 2_565
C119 H119 0.9300 .
C119 C120 1.385(7) .
C120 H120 0.9300 .
C120 C121 1.389(6) .
C121 H121 0.9300 .
C121 C122 1.380(7) .
C122 H122 0.9300 .
C201 C202 1.414(6) .
C201 C203 1.501(6) .
C201 C204 1.423(6) .
C202 C205 1.508(6) .
C202 O201 1.262(5) .
C203 C211 1.494(6) .
C203 O303 1.232(5) .
C204 C217 1.486(6) .
C204 O203 1.265(5) .
C205 C206 1.408(7) .
C205 C210 1.389(7) .
C206 H206 0.9300 .
C206 C207 1.393(7) .
C207 H207 0.9300 .
C207 C208 1.382(8) .
C208 H208 0.9300 .
C208 C209 1.366(8) .
C209 H209 0.9300 .
C209 C210 1.395(7) .
C210 H210 0.9300 .
C211 C212 1.396(6) .
C211 C216 1.408(6) .
C212 H212 0.9300 .
C212 C213 1.382(7) .
C213 H213 0.9300 .
C213 C214 1.395(7) .
C214 H214 0.9300 .
C214 C215 1.383(8) .
C215 H215 0.9300 .
C215 C216 1.376(7) .
C216 H216 0.9300 .
C217 C218 1.400(6) .
C217 C222 1.400(6) .
C218 H218 0.9300 .
C218 C219 1.369(7) .
C219 H219 0.9300 .
C219 C220 1.392(8) .
C220 H220 0.9300 .
C220 C221 1.392(8) .
C221 H221 0.9300 .
C221 C222 1.378(7) .
C222 H222 0.9300 .
C301 C302 1.426(7) .
C301 C303 1.495(6) .
C301 C304 1.426(6) .
C302 C305 1.517(6) .
C302 O301 1.258(6) .
C303 C311 1.489(7) .
C303 O302 1.228(6) .
C304 C317 1.499(7) .
C304 O11 1.264(5) .
C305 C306 1.372(8) .
C305 C310 1.390(8) .
C306 H306 0.9300 .
C306 C307 1.422(8) .
C307 H307 0.9300 .
C307 C308 1.316(11) .
C308 H308 0.9300 .
C308 C309 1.362(10) .
C309 H309 0.9300 .
C309 C310 1.385(8) .
C310 H310 0.9300 .
C311 C312 1.399(7) .
C311 C316 1.388(7) .
C312 H312 0.9300 .
C312 C313 1.374(8) .
C313 H313 0.9300 .
C313 C314 1.383(8) .
C314 H314 0.9300 .
C314 C315 1.384(8) .
C315 H315 0.9300 .
C315 C316 1.378(7) .
C316 H316 0.9300 .
C317 C318 1.402(7) .
C317 C322 1.396(7) .
C318 H318 0.9300 .
C318 C319 1.383(7) .
C319 H319 0.9300 .
C319 C320 1.386(8) .
C320 H320 0.9300 .
C320 C321 1.390(8) .
C321 H321 0.9300 .
C321 C322 1.387(7) .
C322 H322 0.9300 .
C401 C402 1.401(6) .
C401 C403 1.493(6) .
C401 C404 1.431(6) .
C402 C405 1.510(6) .
C402 O401 1.269(5) .
C403 C411 1.500(7) .
C403 O402 1.227(6) .
C404 C417 1.503(6) .
C404 O403 1.252(5) .
C405 C406 1.399(7) .
C405 C410 1.394(7) .
C406 H406 0.9300 .
C406 C407 1.378(7) .
C407 H407 0.9300 .
C407 C408 1.379(8) .
C408 H408 0.9300 .
C408 C409 1.386(8) .
C409 H409 0.9300 .
C409 C410 1.388(7) .
C410 H410 0.9300 .
C411 C412 1.392(6) .
C411 C416 1.397(7) .
C412 H412 0.9300 .
C412 C413 1.385(7) .
C413 H413 0.9300 .
C413 C414 1.383(8) .
C414 H414 0.9300 .
C414 C415 1.392(7) .
C415 H415 0.9300 .
C415 C416 1.381(7) .
C416 H416 0.9300 .
C417 C418 1.399(6) .
C417 C422 1.385(7) .
C418 H418 0.9300 .
C418 C419 1.388(6) .
C419 H419 0.9300 .
C419 C420 1.377(7) .
C420 H420 0.9300 .
C420 C421 1.394(7) .
C421 H421 0.9300 .
C421 C422 1.382(7) .
C422 H422 0.9300 .
C501 H50A 0.9700 .
C501 H50B 0.9700 .
C501 C502 1.510(12) .
C501 O501 1.438(9) .
C502 H50C 0.9600 .
C502 H50D 0.9600 .
C502 H50E 0.9600 .
K1 C118 3.392(5) 2_565
K1 O101 2.688(3) .
K1 O102 2.716(3) 2_565
K1 O301 3.236(4) .
K1 O401 2.595(3) .
K1 O501 2.734(5) .
O11 Yb1 2.266(3) .
O101 Yb1 2.286(3) .
O102 K1 2.716(3) 2_565
O103 Yb1 2.302(3) .
O201 Yb1 2.340(3) .
O203 Yb1 2.292(3) .
O301 Yb1 2.305(3) .
O401 Yb1 2.333(3) .
O403 Yb1 2.304(3) .
O501 H501 0.860(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C101 C102 C105 C106 -42.9(6) . .
C101 C102 C105 C110 140.0(4) . .
C101 C102 O101 K1 156.4(3) . .
C101 C102 O101 Yb1 -21.3(6) . .
C101 C103 C111 C112 176.7(4) . .
C101 C103 C111 C116 -5.4(7) . .
C101 C103 O102 K1 -21.9(10) . 2_565
C101 C104 C117 C118 112.5(5) . .
C101 C104 C117 C122 -68.7(6) . .
C101 C104 O103 Yb1 22.8(6) . .
C102 C101 C103 C111 -61.2(6) . .
C102 C101 C103 O102 121.6(5) . .
C102 C101 C104 C117 -177.5(4) . .
C102 C101 C104 O103 3.7(6) . .
C102 C105 C106 C107 -178.9(4) . .
C102 C105 C110 C109 178.8(4) . .
C103 C101 C102 C105 -0.4(6) . .
C103 C101 C102 O101 -178.1(4) . .
C103 C101 C104 C117 -3.7(5) . .
C103 C101 C104 O103 177.5(4) . .
C103 C111 C112 C113 177.7(4) . .
C103 C111 C116 C115 -179.8(5) . .
C104 C101 C102 C105 173.1(3) . .
C104 C101 C102 O101 -4.6(6) . .
C104 C101 C103 C111 125.0(4) . .
C104 C101 C103 O102 -52.2(6) . .
C104 C117 C118 C119 179.5(4) . .
C104 C117 C118 K1 -78.6(4) . 2_565
C104 C117 C122 C121 -178.5(4) . .
C105 C102 O101 K1 -21.4(4) . .
C105 C102 O101 Yb1 160.9(3) . .
C105 C106 C107 C108 1.1(7) . .
C106 C105 C110 C109 1.5(7) . .
C106 C107 C108 C109 0.0(7) . .
C107 C108 C109 C110 -0.3(7) . .
C108 C109 C110 C105 -0.5(7) . .
C110 C105 C106 C107 -1.9(6) . .
C111 C103 O102 K1 160.9(5) . 2_565
C111 C112 C113 C114 1.6(8) . .
C112 C111 C116 C115 -1.9(7) . .
C112 C113 C114 C115 -0.6(8) . .
C113 C114 C115 C116 -1.7(8) . .
C114 C115 C116 C111 2.9(8) . .
C116 C111 C112 C113 -0.3(7) . .
C117 C104 O103 Yb1 -156.1(3) . .
C117 C118 C119 C120 -0.8(8) . .
C118 C117 C122 C121 0.3(7) . .
C118 C119 C120 C121 0.0(8) . .
C119 C120 C121 C122 1.0(8) . .
C120 C121 C122 C117 -1.1(8) . .
C122 C117 C118 C119 0.7(7) . .
C122 C117 C118 K1 102.5(4) . 2_565
C201 C202 C205 C206 -53.2(6) . .
C201 C202 C205 C210 128.0(5) . .
C201 C202 O201 Yb1 10.5(7) . .
C201 C203 C211 C212 174.3(4) . .
C201 C203 C211 C216 -12.1(6) . .
C201 C204 C217 C218 -51.4(6) . .
C201 C204 C217 C222 133.4(4) . .
C201 C204 O203 Yb1 19.3(7) . .
C202 C201 C203 C211 113.5(4) . .
C202 C201 C203 O303 -64.0(6) . .
C202 C201 C204 C217 172.4(4) . .
C202 C201 C204 O203 -5.6(6) . .
C202 C205 C206 C207 179.1(5) . .
C202 C205 C210 C209 -178.5(4) . .
C203 C201 C202 C205 -8.1(6) . .
C203 C201 C202 O201 172.7(4) . .
C203 C201 C204 C217 -8.4(6) . .
C203 C201 C204 O203 173.6(4) . .
C203 C211 C212 C213 174.9(4) . .
C203 C211 C216 C215 -174.2(4) . .
C204 C201 C202 C205 171.1(4) . .
C204 C201 C202 O201 -8.0(7) . .
C204 C201 C203 C211 -65.8(5) . .
C204 C201 C203 O303 116.8(5) . .
C204 C217 C218 C219 -174.4(4) . .
C204 C217 C222 C221 177.5(4) . .
C205 C202 O201 Yb1 -168.7(3) . .
C205 C206 C207 C208 0.1(8) . .
C206 C205 C210 C209 2.6(7) . .
C206 C207 C208 C209 1.2(8) . .
C207 C208 C209 C210 -0.7(8) . .
C208 C209 C210 C205 -1.3(8) . .
C210 C205 C206 C207 -2.0(7) . .
C211 C212 C213 C214 -1.9(8) . .
C212 C211 C216 C215 -0.5(7) . .
C212 C213 C214 C215 2.0(8) . .
C213 C214 C215 C216 -1.4(8) . .
C214 C215 C216 C211 0.6(7) . .
C216 C211 C212 C213 1.1(7) . .
C217 C204 O203 Yb1 -158.7(3) . .
C217 C218 C219 C220 -2.5(7) . .
C218 C217 C222 C221 2.2(7) . .
C218 C219 C220 C221 1.0(8) . .
C219 C220 C221 C222 2.0(8) . .
C220 C221 C222 C217 -3.6(8) . .
C222 C217 C218 C219 0.9(7) . .
C301 C302 C305 C306 37.9(9) . .
C301 C302 C305 C310 -144.4(5) . .
C301 C302 O301 K1 -124.3(4) . .
C301 C302 O301 Yb1 24.8(7) . .
C301 C303 C311 C312 164.0(4) . .
C301 C303 C311 C316 -15.9(7) . .
C301 C304 C317 C318 -50.6(6) . .
C301 C304 C317 C322 132.3(4) . .
C301 C304 O11 Yb1 -26.4(7) . .
C302 C301 C303 C311 99.7(5) . .
C302 C301 C303 O302 -81.2(6) . .
C302 C301 C304 C317 -175.1(4) . .
C302 C301 C304 O11 2.6(7) . .
C302 C305 C306 C307 176.3(6) . .
C302 C305 C310 C309 -178.6(5) . .
C303 C301 C302 C305 -0.1(7) . .
C303 C301 C302 O301 -174.9(5) . .
C303 C301 C304 C317 -1.9(6) . .
C303 C301 C304 O11 175.8(4) . .
C303 C311 C312 C313 -178.6(4) . .
C303 C311 C316 C315 -179.6(4) . .
C304 C301 C302 C305 172.8(5) . .
C304 C301 C302 O301 -2.0(7) . .
C304 C301 C303 C311 -73.5(6) . .
C304 C301 C303 O302 105.6(6) . .
C304 C317 C318 C319 -178.5(4) . .
C304 C317 C322 C321 -179.1(4) . .
C305 C302 O301 K1 60.4(5) . .
C305 C302 O301 Yb1 -150.5(4) . .
C305 C306 C307 C308 3.3(12) . .
C306 C305 C310 C309 -0.6(9) . .
C306 C307 C308 C309 -2.9(13) . .
C307 C308 C309 C310 0.8(11) . .
C308 C309 C310 C305 1.0(10) . .
C310 C305 C306 C307 -1.4(10) . .
C311 C312 C313 C314 -1.3(7) . .
C312 C311 C316 C315 0.4(7) . .
C312 C313 C314 C315 -0.5(7) . .
C313 C314 C315 C316 2.2(7) . .
C314 C315 C316 C311 -2.2(7) . .
C316 C311 C312 C313 1.3(7) . .
C317 C304 O11 Yb1 151.4(3) . .
C317 C318 C319 C320 -1.6(7) . .
C318 C317 C322 C321 3.7(6) . .
C318 C319 C320 C321 2.6(7) . .
C319 C320 C321 C322 -0.4(7) . .
C320 C321 C322 C317 -2.7(7) . .
C322 C317 C318 C319 -1.5(6) . .
C401 C402 C405 C406 -65.9(5) . .
C401 C402 C405 C410 117.5(5) . .
C401 C402 O401 K1 -161.6(3) . .
C401 C402 O401 Yb1 43.9(5) . .
C401 C403 C411 C412 173.1(4) . .
C401 C403 C411 C416 -9.0(6) . .
C401 C404 C417 C418 -36.3(6) . .
C401 C404 C417 C422 149.5(4) . .
C401 C404 O403 Yb1 -9.7(6) . .
C402 C401 C403 C411 128.2(4) . .
C402 C401 C403 O402 -48.2(6) . .
C402 C401 C404 C417 159.0(4) . .
C402 C401 C404 O403 -18.4(6) . .
C402 C405 C406 C407 -176.6(4) . .
C402 C405 C410 C409 176.9(4) . .
C403 C401 C402 C405 -7.3(6) . .
C403 C401 C402 O401 174.7(4) . .
C403 C401 C404 C417 -15.6(6) . .
C403 C401 C404 O403 167.0(4) . .
C403 C411 C412 C413 179.2(4) . .
C403 C411 C416 C415 -179.2(4) . .
C404 C401 C402 C405 177.9(4) . .
C404 C401 C402 O401 -0.1(6) . .
C404 C401 C403 C411 -57.1(5) . .
C404 C401 C403 O402 126.5(5) . .
C404 C417 C418 C419 -177.2(4) . .
C404 C417 C422 C421 177.7(4) . .
C405 C402 O401 K1 20.4(5) . .
C405 C402 O401 Yb1 -134.1(3) . .
C405 C406 C407 C408 -0.5(7) . .
C406 C405 C410 C409 0.3(6) . .
C406 C407 C408 C409 0.4(7) . .
C407 C408 C409 C410 0.0(7) . .
C408 C409 C410 C405 -0.4(7) . .
C410 C405 C406 C407 0.1(7) . .
C411 C412 C413 C414 -0.5(7) . .
C412 C411 C416 C415 -1.3(6) . .
C412 C413 C414 C415 -0.1(7) . .
C413 C414 C415 C416 0.0(7) . .
C414 C415 C416 C411 0.7(6) . .
C416 C411 C412 C413 1.1(6) . .
C417 C404 O403 Yb1 172.8(3) . .
C417 C418 C419 C420 0.6(7) . .
C418 C417 C422 C421 3.4(7) . .
C418 C419 C420 C421 1.4(8) . .
C419 C420 C421 C422 -1.0(8) . .
C420 C421 C422 C417 -1.4(8) . .
C422 C417 C418 C419 -3.0(7) . .
C502 C501 O501 K1 -108.4(6) . .
K1 C118 C119 C120 -110.8(5) 2_565 .
O11 C304 C317 C318 131.5(4) . .
O11 C304 C317 C322 -45.6(5) . .
O101 C102 C105 C106 135.0(4) . .
O101 C102 C105 C110 -42.1(5) . .
O102 C103 C111 C112 -6.1(6) . .
O102 C103 C111 C116 171.8(4) . .
O103 C104 C117 C118 -68.6(5) . .
O103 C104 C117 C122 110.2(5) . .
O201 C202 C205 C206 126.1(5) . .
O201 C202 C205 C210 -52.8(6) . .
O203 C204 C217 C218 126.7(4) . .
O203 C204 C217 C222 -48.4(6) . .
O301 C302 C305 C306 -146.9(6) . .
O301 C302 C305 C310 30.8(7) . .
O302 C303 C311 C312 -15.1(7) . .
O302 C303 C311 C316 165.0(5) . .
O303 C203 C211 C212 -8.2(6) . .
O303 C203 C211 C216 165.4(4) . .
O401 C402 C405 C406 112.2(5) . .
O401 C402 C405 C410 -64.4(5) . .
O402 C403 C411 C412 -10.5(6) . .
O402 C403 C411 C416 167.5(4) . .
O403 C404 C417 C418 141.3(4) . .
O403 C404 C417 C422 -32.9(6) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139185464
