#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:39:56 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/25/7122540.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_7122540
loop_
_publ_author_name
'Fedushkin, Igor L.'
'Lukina, Daria A.'
'Skatova, Alexandra A.'
'Lukoyanov, Anton N.'
'Cherkasov, Anton V.'
_publ_section_title
;
 Ca(ii), Yb(ii) and Tm(iii) complexes with tri- and tetra-anions of
 1,2-bis[(2,6-diisopropylphenyl)imino]acenaphthene.
;
_journal_issue                   92
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12950
_journal_page_last               12953
_journal_paper_doi               10.1039/c8cc08108e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
'C80 H96 K N4 O2 Yb3, C24 H48 K O6, 2(C4 H8 O)'
_chemical_formula_sum            'C112 H160 K2 N4 O10 Yb3'
_chemical_formula_weight         2319.75
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-08-02 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                105.839(2)
_cell_angle_beta                 92.357(2)
_cell_angle_gamma                112.705(2)
_cell_formula_units_Z            1
_cell_length_a                   13.294(2)
_cell_length_b                   13.787(3)
_cell_length_c                   15.741(3)
_cell_measurement_reflns_used    7664
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      2.34
_cell_volume                     2525.3(8)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SHELXT-2017/1
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17480
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.842
_diffrn_reflns_theta_max         24.842
_diffrn_reflns_theta_min         2.335
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    2.898
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       prism
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.538
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         8685
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0498
_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)+(0.0388P)²+11.4054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6374
_reflns_number_total             8685
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc08108e2.cif
_cod_data_source_block           ybkbian
_cod_depositor_comments
'Adding full bibliography for 7122540--7122542.cif.'
_cod_original_cell_volume        2525.5(8)
_cod_database_code               7122540
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.543
_shelx_estimated_absorpt_t_max   0.780
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 0.89178(3) 0.29688(3) 0.52856(2) 0.02468(11) Uani 1 1 d . . . . .
K1 K 0.7829(3) 0.4191(3) 0.3716(2) 0.0247(7) Uani 0.5 1 d . . P A 1
Yb2 Yb 0.86944(6) 0.45667(5) 0.40958(4) 0.02344(17) Uani 0.5 1 d . . P A 2
O1 O 0.8107(4) 0.1062(4) 0.5135(4) 0.0319(13) Uani 1 1 d . . . . .
N1 N 1.0720(4) 0.3537(5) 0.4980(4) 0.0210(13) Uani 1 1 d . . . . .
N2 N 0.8539(5) 0.2473(5) 0.3713(4) 0.0220(13) Uani 1 1 d . . . . .
C1 C 1.0480(6) 0.3896(6) 0.4256(5) 0.0219(16) Uani 1 1 d . . . . .
C2 C 0.9512(6) 0.3286(5) 0.3581(5) 0.0209(16) Uani 1 1 d . . . . .
C3 C 0.9591(6) 0.3858(6) 0.2944(5) 0.0219(16) Uani 1 1 d . . . . .
C4 C 1.0590(6) 0.4836(6) 0.3258(5) 0.0236(16) Uani 1 1 d . . . . .
C5 C 1.1138(6) 0.4880(6) 0.4065(5) 0.0238(16) Uani 1 1 d . . . . .
C6 C 1.2239(6) 0.5771(6) 0.4405(5) 0.0268(17) Uani 1 1 d . . . . .
H6A H 1.267112 0.583026 0.492836 0.032 Uiso 1 1 calc R U . . .
C7 C 1.2633(6) 0.6526(6) 0.3943(5) 0.0289(18) Uani 1 1 d . . . . .
H7A H 1.337606 0.706186 0.413250 0.035 Uiso 1 1 calc R U . . .
C8 C 1.2026(6) 0.6555(6) 0.3229(5) 0.0307(19) Uani 1 1 d . . . . .
H8A H 1.229177 0.717445 0.301367 0.037 Uiso 1 1 calc R U . . .
C9 C 1.0979(6) 0.5634(6) 0.2809(5) 0.0275(18) Uani 1 1 d . . . . .
C10 C 1.0302(6) 0.5424(6) 0.2009(6) 0.0324(19) Uani 1 1 d . . . . .
H10C H 1.053363 0.591591 0.166405 0.039 Uiso 1 1 calc R U . . .
C11 C 0.9303(6) 0.4505(6) 0.1722(5) 0.0291(18) Uani 1 1 d . . . . .
H11C H 0.886577 0.439969 0.118503 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8892(6) 0.3719(6) 0.2169(5) 0.0253(17) Uani 1 1 d . . . . .
H12C H 0.818205 0.312268 0.196488 0.030 Uiso 1 1 calc R U . A 1
C13 C 1.1774(5) 0.3569(5) 0.5152(5) 0.0195(15) Uani 1 1 d . . . . .
C14 C 1.2168(6) 0.3674(6) 0.6040(5) 0.0231(16) Uani 1 1 d . . . . .
C15 C 1.3253(6) 0.3867(6) 0.6285(5) 0.0255(17) Uani 1 1 d . . . . .
H15A H 1.349995 0.394224 0.688411 0.031 Uiso 1 1 calc R U . . .
C16 C 1.3996(6) 0.3955(6) 0.5689(5) 0.0302(18) Uani 1 1 d . . . . .
H16A H 1.475486 0.414674 0.587800 0.036 Uiso 1 1 calc R U . . .
C17 C 1.3589(6) 0.3754(6) 0.4811(5) 0.0258(17) Uani 1 1 d . . . . .
H17A H 1.407505 0.376500 0.438481 0.031 Uiso 1 1 calc R U . . .
C18 C 1.2509(6) 0.3537(6) 0.4521(5) 0.0226(16) Uani 1 1 d . . . . .
C19 C 1.1380(6) 0.3504(6) 0.6702(5) 0.0279(17) Uani 1 1 d . . . . .
H19A H 1.099180 0.399708 0.669843 0.034 Uiso 1 1 calc R U . . .
C20 C 1.0494(7) 0.2336(7) 0.6446(6) 0.038(2) Uani 1 1 d . . . . .
H20A H 1.021479 0.207176 0.580283 0.058 Uiso 1 1 calc R U . . .
H20B H 0.988642 0.232634 0.678055 0.058 Uiso 1 1 calc R U . . .
H20C H 1.080781 0.185145 0.659048 0.058 Uiso 1 1 calc R U . . .
C21 C 1.1955(7) 0.3844(7) 0.7669(5) 0.036(2) Uani 1 1 d . . . . .
H21A H 1.249942 0.461578 0.784727 0.054 Uiso 1 1 calc R U . . .
H21B H 1.232887 0.336496 0.770774 0.054 Uiso 1 1 calc R U . . .
H21C H 1.140330 0.376854 0.806939 0.054 Uiso 1 1 calc R U . . .
C22 C 1.2128(6) 0.3095(6) 0.3507(5) 0.0272(17) Uani 1 1 d . . . . .
H22A H 1.135688 0.303134 0.338963 0.033 Uiso 1 1 calc R U . . .
C23 C 1.2098(7) 0.1932(6) 0.3151(5) 0.0326(19) Uani 1 1 d . . . . .
H23A H 1.160926 0.145197 0.345703 0.049 Uiso 1 1 calc R U . . .
H23B H 1.284535 0.197070 0.326158 0.049 Uiso 1 1 calc R U . . .
H23C H 1.181975 0.162919 0.250587 0.049 Uiso 1 1 calc R U . . .
C24 C 1.2840(7) 0.3832(7) 0.2993(6) 0.036(2) Uani 1 1 d . . . . .
H24A H 1.290567 0.458992 0.325352 0.054 Uiso 1 1 calc R U . . .
H24B H 1.249257 0.354662 0.236325 0.054 Uiso 1 1 calc R U . . .
H24C H 1.357725 0.383086 0.303422 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7793(6) 0.1665(6) 0.2972(5) 0.0235(16) Uani 1 1 d . . . . .
C26 C 0.6627(6) 0.1333(6) 0.2967(5) 0.0250(17) Uani 1 1 d . . . . .
C27 C 0.5887(6) 0.0616(6) 0.2204(6) 0.0340(19) Uani 1 1 d . . . . .
H27A H 0.511875 0.040650 0.221441 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6220(7) 0.0196(7) 0.1434(6) 0.040(2) Uani 1 1 d . . . . .
H28A H 0.570104 -0.024111 0.089965 0.047 Uiso 1 1 calc R U . . .
C29 C 0.7322(6) 0.0419(7) 0.1448(6) 0.035(2) Uani 1 1 d . . . . .
H29A H 0.755149 0.009070 0.092355 0.042 Uiso 1 1 calc R U . . .
C30 C 0.8108(6) 0.1105(6) 0.2201(5) 0.0256(17) Uani 1 1 d . . . . .
C31 C 0.6187(6) 0.1707(6) 0.3806(6) 0.0289(18) Uani 1 1 d . . . . .
H31A H 0.683571 0.223625 0.428164 0.035 Uiso 1 1 calc R U . A 1
C32 C 0.5538(7) 0.0754(7) 0.4139(6) 0.047(2) Uani 1 1 d . . . . .
H32A H 0.600460 0.038006 0.424124 0.071 Uiso 1 1 calc R U . . .
H32B H 0.488566 0.022865 0.369151 0.071 Uiso 1 1 calc R U . . .
H32C H 0.530382 0.103652 0.470180 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5469(9) 0.2316(9) 0.3683(7) 0.063(3) Uani 1 1 d . . . . .
H33A H 0.587039 0.290692 0.343297 0.095 Uiso 1 1 calc R U . A 1
H33B H 0.529693 0.263798 0.426457 0.095 Uiso 1 1 calc R U . A 1
H33C H 0.478106 0.179346 0.327422 0.095 Uiso 1 1 calc R U . A 1
C34 C 0.9268(6) 0.1153(6) 0.2196(5) 0.0275(17) Uani 1 1 d . . . . .
H34A H 0.972995 0.166710 0.278666 0.033 Uiso 1 1 calc R U . . .
C35 C 0.9809(7) 0.1578(6) 0.1465(5) 0.0336(19) Uani 1 1 d . . . . .
H35A H 1.054759 0.157959 0.148202 0.050 Uiso 1 1 calc R U . . .
H35B H 0.987183 0.233278 0.155801 0.050 Uiso 1 1 calc R U . . .
H35C H 0.935777 0.109565 0.088047 0.050 Uiso 1 1 calc R U . . .
C36 C 0.9225(7) -0.0001(6) 0.2093(6) 0.038(2) Uani 1 1 d . . . . .
H36A H 0.997143 0.002481 0.208623 0.057 Uiso 1 1 calc R U . . .
H36B H 0.874604 -0.052549 0.153052 0.057 Uiso 1 1 calc R U . . .
H36C H 0.892856 -0.024166 0.259624 0.057 Uiso 1 1 calc R U . . .
C37 C 0.8415(7) 0.0307(6) 0.4490(6) 0.036(2) Uani 1 1 d . . . . .
H37A H 0.921873 0.063472 0.447807 0.043 Uiso 1 1 calc R U . . .
H37B H 0.800892 0.010830 0.388260 0.043 Uiso 1 1 calc R U . . .
C38 C 0.8096(7) -0.0698(7) 0.4808(7) 0.045(2) Uani 1 1 d . . . . .
H38A H 0.789033 -0.138345 0.429906 0.054 Uiso 1 1 calc R U . . .
H38B H 0.870763 -0.062417 0.523666 0.054 Uiso 1 1 calc R U . . .
C39 C 0.7131(7) -0.0697(6) 0.5251(6) 0.037(2) Uani 1 1 d . . . . .
H39A H 0.700871 -0.112775 0.567688 0.045 Uiso 1 1 calc R U . . .
H39B H 0.644967 -0.100357 0.480576 0.045 Uiso 1 1 calc R U . . .
C40 C 0.7476(7) 0.0523(7) 0.5734(6) 0.040(2) Uani 1 1 d . . . . .
H40A H 0.682260 0.069436 0.582202 0.048 Uiso 1 1 calc R U . . .
H40B H 0.793683 0.075347 0.632349 0.048 Uiso 1 1 calc R U . . .
K1S K 0.500000 0.500000 0.000000 0.0336(6) Uani 1 2 d S . P . .
O1S O 0.2848(5) 0.3933(5) 0.0216(4) 0.0485(16) Uani 1 1 d . . . . .
O2S O 0.5550(5) 0.3927(5) 0.0960(4) 0.0475(16) Uani 1 1 d . . . . .
O3S O 0.5027(5) 0.3493(5) -0.1469(4) 0.0589(19) Uani 1 1 d . . . . .
C1S C 0.2191(8) 0.4534(9) 0.0338(10) 0.084(4) Uani 1 1 d . . . . .
H1SA H 0.241199 0.507271 0.000048 0.100 Uiso 1 1 calc R U . . .
H1SB H 0.229588 0.494959 0.098072 0.100 Uiso 1 1 calc R U . . .
C2S C 0.1013(7) 0.3751(7) 0.0015(6) 0.046(2) Uani 1 1 d . . . . .
H2SA H 0.067708 0.394391 -0.045153 0.055 Uiso 1 1 calc R U . . .
H2SB H 0.058297 0.375707 0.051390 0.055 Uiso 1 1 calc R U . . .
C3S C 0.1047(7) 0.2635(7) -0.0366(7) 0.046(2) Uani 1 1 d . . . . .
H3SA H 0.042646 0.204608 -0.022859 0.055 Uiso 1 1 calc R U . . .
H3SB H 0.102408 0.243900 -0.102230 0.055 Uiso 1 1 calc R U . . .
C4S C 0.2125(7) 0.2812(8) 0.0102(7) 0.049(2) Uani 1 1 d . . . . .
H4SA H 0.204581 0.268463 0.068980 0.058 Uiso 1 1 calc R U . . .
H4SB H 0.241538 0.229993 -0.026058 0.058 Uiso 1 1 calc R U . . .
C5S C 0.4854(8) 0.3641(8) 0.1594(7) 0.051(3) Uani 1 1 d . . . . .
H5SA H 0.424605 0.388278 0.156606 0.062 Uiso 1 1 calc R U . . .
H5SB H 0.527809 0.397782 0.220929 0.062 Uiso 1 1 calc R U . . .
C6S C 0.4414(9) 0.2398(9) 0.1312(9) 0.082(4) Uani 1 1 d . . . . .
H6SA H 0.423593 0.212205 0.182944 0.098 Uiso 1 1 calc R U . . .
H6SB H 0.374440 0.204960 0.084908 0.098 Uiso 1 1 calc R U . . .
C7S C 0.5314(14) 0.2182(12) 0.0958(10) 0.102(5) Uani 1 1 d . U . . .
H7SA H 0.502740 0.148116 0.045420 0.122 Uiso 1 1 calc R U . . .
H7SB H 0.578265 0.211958 0.142723 0.122 Uiso 1 1 calc R U . . .
C8S C 0.5946(9) 0.3098(9) 0.0653(8) 0.065(3) Uani 1 1 d . . . . .
H8SA H 0.674130 0.338833 0.089605 0.078 Uiso 1 1 calc R U . . .
H8SB H 0.585409 0.285659 -0.000898 0.078 Uiso 1 1 calc R U . . .
C9S C 0.4075(8) 0.2482(8) -0.1627(7) 0.052(2) Uani 1 1 d . . . . .
H9SA H 0.342689 0.264139 -0.147755 0.062 Uiso 1 1 calc R U . . .
H9SB H 0.419600 0.206425 -0.124217 0.062 Uiso 1 1 calc R U . . .
C10S C 0.3863(6) 0.1818(7) -0.2574(6) 0.037(2) Uani 1 1 d . . . . .
H10A H 0.330335 0.192346 -0.292858 0.045 Uiso 1 1 calc R U . . .
H10B H 0.361112 0.102060 -0.264248 0.045 Uiso 1 1 calc R U . . .
C11S C 0.4985(7) 0.2275(7) -0.2851(7) 0.050(3) Uani 1 1 d . . . . .
H11A H 0.542952 0.187281 -0.274547 0.060 Uiso 1 1 calc R U . . .
H11B H 0.491215 0.222951 -0.349080 0.060 Uiso 1 1 calc R U . . .
C12S C 0.5489(7) 0.3446(7) -0.2263(6) 0.041(2) Uani 1 1 d . . . . .
H12A H 0.630121 0.370717 -0.212312 0.049 Uiso 1 1 calc R U . . .
H12B H 0.533119 0.392506 -0.256715 0.049 Uiso 1 1 calc R U . . .
O1Q O 0.7164(6) 0.1277(6) 0.7952(5) 0.0610(19) Uani 1 1 d . . . . .
C1Q C 0.7184(12) 0.1971(10) 0.8800(8) 0.078(4) Uani 1 1 d . . . . .
H1QA H 0.642613 0.190413 0.887088 0.093 Uiso 1 1 calc R U . . .
H1QB H 0.765083 0.275075 0.885181 0.093 Uiso 1 1 calc R U . . .
C2Q C 0.7618(12) 0.1671(11) 0.9494(8) 0.089(4) Uani 1 1 d . . . . .
H2QA H 0.710784 0.154940 0.993255 0.106 Uiso 1 1 calc R U . . .
H2QB H 0.834704 0.226012 0.981213 0.106 Uiso 1 1 calc R U . . .
C3Q C 0.7726(10) 0.0626(9) 0.9024(7) 0.063(3) Uani 1 1 d . . . . .
H3QA H 0.842415 0.062876 0.927087 0.075 Uiso 1 1 calc R U . . .
H3QB H 0.709579 -0.003036 0.906920 0.075 Uiso 1 1 calc R U . . .
C4Q C 0.7721(11) 0.0641(10) 0.8086(7) 0.077(4) Uani 1 1 d . . . . .
H4QA H 0.848944 0.096497 0.797229 0.092 Uiso 1 1 calc R U . . .
H4QB H 0.734520 -0.012238 0.766759 0.092 Uiso 1 1 calc R U . . .
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'
K K 0.2009 0.2494 '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
N1 Yb1 N2 80.5(2) . .
N1 Yb1 O1 111.98(18) . .
N2 Yb1 O1 88.00(19) . .
N1 Yb1 C7 149.3(2) . 2_766
N2 Yb1 C7 111.9(2) . 2_766
O1 Yb1 C7 96.9(2) . 2_766
N1 Yb1 C6 125.5(2) . 2_766
N2 Yb1 C6 95.1(2) . 2_766
O1 Yb1 C6 122.19(19) . 2_766
C7 Yb1 C6 29.9(2) 2_766 2_766
N1 Yb1 C8 134.9(2) . 2_766
N2 Yb1 C8 140.8(2) . 2_766
O1 Yb1 C8 91.0(2) . 2_766
C7 Yb1 C8 29.5(2) 2_766 2_766
C6 Yb1 C8 53.4(2) 2_766 2_766
N1 Yb1 C1 30.4(2) . .
N2 Yb1 C1 56.9(2) . .
O1 Yb1 C1 123.86(18) . .
C7 Yb1 C1 134.6(2) 2_766 .
C6 Yb1 C1 104.8(2) 2_766 .
C8 Yb1 C1 144.4(2) 2_766 .
N1 Yb1 C5 98.5(2) . 2_766
N2 Yb1 C5 104.9(2) . 2_766
O1 Yb1 C5 148.55(18) . 2_766
C7 Yb1 C5 51.8(2) 2_766 2_766
C6 Yb1 C5 30.0(2) 2_766 2_766
C8 Yb1 C5 60.8(2) 2_766 2_766
C1 Yb1 C5 86.5(2) . 2_766
N1 Yb1 C2 56.2(2) . .
N2 Yb1 C2 28.57(19) . .
O1 Yb1 C2 110.25(18) . .
C7 Yb1 C2 124.0(2) 2_766 .
C6 Yb1 C2 97.3(2) 2_766 .
C8 Yb1 C2 150.5(2) 2_766 .
C1 Yb1 C2 28.8(2) . .
C5 Yb1 C2 92.63(19) 2_766 .
N1 Yb1 C9 107.2(2) . 2_766
N2 Yb1 C9 153.81(19) . 2_766
O1 Yb1 C9 110.88(18) . 2_766
C7 Yb1 C9 49.9(2) 2_766 2_766
C6 Yb1 C9 59.7(2) 2_766 2_766
C8 Yb1 C9 28.2(2) 2_766 2_766
C1 Yb1 C9 119.0(2) . 2_766
C5 Yb1 C9 49.8(2) 2_766 2_766
C2 Yb1 C9 138.87(19) . 2_766
N1 Yb1 C4 93.75(19) . 2_766
N2 Yb1 C4 130.84(19) . 2_766
O1 Yb1 C4 137.39(18) . 2_766
C7 Yb1 C4 56.5(2) 2_766 2_766
C6 Yb1 C4 49.6(2) 2_766 2_766
C8 Yb1 C4 48.8(2) 2_766 2_766
C1 Yb1 C4 95.66(19) . 2_766
C5 Yb1 C4 27.24(19) 2_766 2_766
C2 Yb1 C4 112.29(19) . 2_766
C9 Yb1 C4 26.64(19) 2_766 2_766
N1 Yb1 Yb2 83.85(13) . .
N2 Yb1 Yb2 53.36(14) . .
O1 Yb1 Yb2 136.25(14) . .
C7 Yb1 Yb2 82.29(17) 2_766 .
C6 Yb1 Yb2 53.49(16) 2_766 .
C8 Yb1 Yb2 106.23(17) 2_766 .
C1 Yb1 Yb2 55.11(14) . .
C5 Yb1 Yb2 51.99(15) 2_766 .
C2 Yb1 Yb2 44.29(13) . .
C9 Yb1 Yb2 101.75(14) 2_766 .
C4 Yb1 Yb2 77.51(14) 2_766 .
C3 K1 C14 115.6(2) . 2_766
C3 K1 N2 52.87(18) . .
C14 K1 N2 162.0(2) 2_766 .
C3 K1 C12 28.7(2) . .
C14 K1 C12 107.1(2) 2_766 .
N2 K1 C12 69.42(19) . .
C3 K1 C13 118.4(2) . 2_766
C14 K1 C13 28.3(2) 2_766 2_766
N2 K1 C13 139.2(2) . 2_766
C12 K1 C13 124.4(2) . 2_766
C3 K1 C2 28.42(19) . .
C14 K1 C2 135.6(2) 2_766 .
N2 K1 C2 28.16(17) . .
C12 K1 C2 53.4(2) . .
C13 K1 C2 124.0(2) 2_766 .
C3 K1 C6 117.2(2) . 2_766
C14 K1 C6 96.8(2) 2_766 2_766
N2 K1 C6 80.0(2) . 2_766
C12 K1 C6 145.0(2) . 2_766
C13 K1 C6 70.5(2) 2_766 2_766
C2 K1 C6 91.6(2) . 2_766
C3 K1 N1 94.8(2) . 2_766
C14 K1 N1 48.09(19) 2_766 2_766
N2 K1 N1 115.38(19) . 2_766
C12 K1 N1 109.9(2) . 2_766
C13 K1 N1 26.97(17) 2_766 2_766
C2 K1 N1 97.05(19) . 2_766
C6 K1 N1 68.11(18) 2_766 2_766
C3 K1 C33 126.4(2) . .
C14 K1 C33 114.0(2) 2_766 .
N2 K1 C33 82.5(2) . .
C12 K1 C33 115.8(3) . .
C13 K1 C33 114.8(2) 2_766 .
C2 K1 C33 110.3(2) . .
C6 K1 C33 75.0(2) 2_766 .
N1 K1 C33 134.3(2) 2_766 .
C3 K1 C19 88.7(2) . 2_766
C14 K1 C19 28.06(19) 2_766 2_766
N2 K1 C19 140.9(2) . 2_766
C12 K1 C19 79.5(2) . 2_766
C13 K1 C19 48.50(19) 2_766 2_766
C2 K1 C19 113.0(2) . 2_766
C6 K1 C19 118.3(2) 2_766 2_766
N1 K1 C19 53.88(18) 2_766 2_766
C33 K1 C19 133.9(2) . 2_766
C3 K1 C31 103.9(2) . .
C14 K1 C31 139.9(2) 2_766 .
N2 K1 C31 55.58(17) . .
C12 K1 C31 104.1(2) . .
C13 K1 C31 131.5(2) 2_766 .
C2 K1 C31 83.65(19) . .
C6 K1 C31 69.8(2) 2_766 .
N1 K1 C31 137.9(2) 2_766 .
C33 K1 C31 27.10(19) . .
C19 K1 C31 160.2(2) 2_766 .
C3 K1 C25 58.88(19) . .
C14 K1 C25 167.8(2) 2_766 .
N2 K1 C25 24.37(17) . .
C12 K1 C25 62.6(2) . .
C13 K1 C25 163.1(2) 2_766 .
C2 K1 C25 44.74(18) . .
C6 K1 C25 95.4(2) 2_766 .
N1 K1 C25 139.41(19) 2_766 .
C33 K1 C25 68.4(2) . .
C19 K1 C25 142.1(2) 2_766 .
C31 K1 C25 45.26(18) . .
C3 K1 H6A 131.3(3) . 2_766
C14 K1 H6A 91.9(3) 2_766 2_766
N2 K1 H6A 88.8(2) . 2_766
C12 K1 H6A 157.6(3) . 2_766
C13 K1 H6A 69.1(2) 2_766 2_766
C2 K1 H6A 104.6(3) . 2_766
C6 K1 H6A 14.67(7) 2_766 2_766
N1 K1 H6A 73.9(2) 2_766 2_766
C33 K1 H6A 64.3(3) . 2_766
C19 K1 H6A 117.4(3) 2_766 2_766
C31 K1 H6A 65.3(2) . 2_766
C25 K1 H6A 99.6(2) . 2_766
C2 Yb2 C3 34.4(2) . .
C2 Yb2 N1 137.8(2) . 2_766
C3 Yb2 N1 127.2(2) . 2_766
C2 Yb2 N2 31.49(19) . .
C3 Yb2 N2 59.1(2) . .
N1 Yb2 N2 154.74(18) 2_766 .
C2 Yb2 C1 119.0(2) . 2_766
C3 Yb2 C1 131.6(2) . 2_766
N1 Yb2 C1 31.65(19) 2_766 2_766
N2 Yb2 C1 123.64(19) . 2_766
C2 Yb2 C5 109.2(2) . 2_766
C3 Yb2 C5 138.5(2) . 2_766
N1 Yb2 C5 58.8(2) 2_766 2_766
N2 Yb2 C5 99.60(19) . 2_766
C1 Yb2 C5 30.1(2) 2_766 2_766
C2 Yb2 C6 109.3(2) . 2_766
C3 Yb2 C6 143.5(2) . 2_766
N1 Yb2 C6 80.19(19) 2_766 2_766
N2 Yb2 C6 85.96(19) . 2_766
C1 Yb2 C6 58.2(2) 2_766 2_766
C5 Yb2 C6 30.5(2) 2_766 2_766
C2 Yb2 C13 167.1(2) . 2_766
C3 Yb2 C13 141.6(2) . 2_766
N1 Yb2 C13 29.53(19) 2_766 2_766
N2 Yb2 C13 158.70(18) . 2_766
C1 Yb2 C13 51.8(2) 2_766 2_766
C5 Yb2 C13 67.5(2) 2_766 2_766
C6 Yb2 C13 74.5(2) 2_766 2_766
C2 Yb2 C4 50.7(2) . .
C3 Yb2 C4 30.1(2) . .
N1 Yb2 C4 98.02(19) 2_766 .
N2 Yb2 C4 81.67(18) . .
C1 Yb2 C4 103.5(2) 2_766 .
C5 Yb2 C4 121.2(2) 2_766 .
C6 Yb2 C4 145.6(2) 2_766 .
C13 Yb2 C4 119.33(19) 2_766 .
C2 Yb2 C1 29.7(2) . .
C3 Yb2 C1 50.9(2) . .
N1 Yb2 C1 109.16(19) 2_766 .
N2 Yb2 C1 52.92(18) . .
C1 Yb2 C1 90.1(2) 2_766 .
C5 Yb2 C1 87.7(2) 2_766 .
C6 Yb2 C1 101.0(2) 2_766 .
C13 Yb2 C1 138.5(2) 2_766 .
C4 Yb2 C1 46.8(2) . .
C2 Yb2 C12 57.1(2) . .
C3 Yb2 C12 27.9(2) . .
N1 Yb2 C12 128.1(2) 2_766 .
N2 Yb2 C12 70.24(18) . .
C1 Yb2 C12 150.3(2) 2_766 .
C5 Yb2 C12 166.05(19) 2_766 .
C6 Yb2 C12 150.6(2) 2_766 .
C13 Yb2 C12 125.05(19) 2_766 .
C4 Yb2 C12 49.4(2) . .
C1 Yb2 C12 78.6(2) . .
C2 Yb2 C14 155.2(2) . 2_766
C3 Yb2 C14 120.8(2) . 2_766
N1 Yb2 C14 49.85(19) 2_766 2_766
N2 Yb2 C14 153.47(19) . 2_766
C1 Yb2 C14 77.9(2) 2_766 2_766
C5 Yb2 C14 94.2(2) 2_766 2_766
C6 Yb2 C14 95.0(2) 2_766 2_766
C13 Yb2 C14 27.18(19) 2_766 2_766
C4 Yb2 C14 110.20(19) . 2_766
C1 Yb2 C14 150.95(19) . 2_766
C12 Yb2 C14 98.94(19) . 2_766
C2 Yb2 H6A 118.5(2) . 2_766
C3 Yb2 H6A 147.6(2) . 2_766
N1 Yb2 H6A 84.4(2) 2_766 2_766
N2 Yb2 H6A 89.6(2) . 2_766
C1 Yb2 H6A 70.7(2) 2_766 2_766
C5 Yb2 H6A 47.5(2) 2_766 2_766
C6 Yb2 H6A 19.56(6) 2_766 2_766
C13 Yb2 H6A 69.2(2) 2_766 2_766
C4 Yb2 H6A 164.4(2) . 2_766
C1 Yb2 H6A 117.9(2) . 2_766
C12 Yb2 H6A 138.7(2) . 2_766
C14 Yb2 H6A 83.2(2) 2_766 2_766
C37 O1 C40 110.6(6) . .
C37 O1 Yb1 119.7(4) . .
C40 O1 Yb1 128.5(5) . .
C13 N1 C1 118.3(5) . .
C13 N1 Yb1 147.4(4) . .
C1 N1 Yb1 93.9(4) . .
C13 N1 Yb2 92.2(4) . 2_766
C1 N1 Yb2 86.1(4) . 2_766
Yb1 N1 Yb2 94.7(2) . 2_766
C13 N1 K1 72.5(4) . 2_766
C1 N1 K1 97.5(4) . 2_766
Yb1 N1 K1 109.9(2) . 2_766
C25 N2 C2 119.2(6) . .
C25 N2 Yb1 141.9(4) . .
C2 N2 Yb1 98.6(4) . .
C25 N2 Yb2 118.5(4) . .
C2 N2 Yb2 62.0(3) . .
Yb1 N2 Yb2 82.28(18) . .
C25 N2 K1 97.2(4) . .
C2 N2 K1 78.9(4) . .
Yb1 N2 K1 94.7(2) . .
C5 C1 N1 127.4(6) . .
C5 C1 C2 108.3(6) . .
N1 C1 C2 124.3(6) . .
C5 C1 Yb2 76.6(4) . 2_766
N1 C1 Yb2 62.2(4) . 2_766
C2 C1 Yb2 143.7(5) . 2_766
C5 C1 Yb1 145.6(5) . .
N1 C1 Yb1 55.7(3) . .
C2 C1 Yb1 79.8(4) . .
Yb2 C1 Yb1 78.14(19) 2_766 .
C5 C1 Yb2 85.3(4) . .
N1 C1 Yb2 123.5(4) . .
C2 C1 Yb2 55.7(4) . .
Yb2 C1 Yb2 89.9(2) 2_766 .
Yb1 C1 Yb2 71.71(16) . .
C5 C1 K1 73.0(4) . 2_766
N1 C1 K1 58.7(3) . 2_766
C2 C1 K1 158.2(5) . 2_766
Yb1 C1 K1 87.53(19) . 2_766
N2 C2 C3 126.5(6) . .
N2 C2 C1 122.4(6) . .
C3 C2 C1 108.5(6) . .
N2 C2 Yb2 86.5(4) . .
C3 C2 Yb2 73.1(4) . .
C1 C2 Yb2 94.6(4) . .
N2 C2 Yb1 52.8(3) . .
C3 C2 Yb1 150.1(5) . .
C1 C2 Yb1 71.3(4) . .
Yb2 C2 Yb1 77.09(19) . .
N2 C2 K1 73.0(4) . .
C3 C2 K1 70.9(4) . .
C1 C2 K1 115.6(4) . .
Yb1 C2 K1 82.25(19) . .
C2 C3 C4 106.2(6) . .
C2 C3 C12 135.6(7) . .
C4 C3 C12 118.0(6) . .
C2 C3 Yb2 72.4(4) . .
C4 C3 Yb2 92.1(4) . .
C12 C3 Yb2 100.1(4) . .
C2 C3 K1 80.7(4) . .
C4 C3 K1 111.0(5) . .
C12 C3 K1 79.4(4) . .
C9 C4 C5 125.2(7) . .
C9 C4 C3 124.2(7) . .
C5 C4 C3 110.6(6) . .
C9 C4 Yb2 121.1(5) . .
C5 C4 Yb2 87.5(4) . .
C3 C4 Yb2 57.8(4) . .
C9 C4 Yb1 76.2(4) . 2_766
C5 C4 Yb1 69.5(4) . 2_766
C3 C4 Yb1 129.9(5) . 2_766
C4 C5 C1 106.4(6) . .
C4 C5 C6 116.4(6) . .
C1 C5 C6 136.5(7) . .
C4 C5 Yb2 146.5(5) . 2_766
C1 C5 Yb2 73.3(4) . 2_766
C6 C5 Yb2 75.4(4) . 2_766
C4 C5 Yb1 83.2(4) . 2_766
C1 C5 Yb1 127.7(5) . 2_766
C6 C5 Yb1 67.6(4) . 2_766
C4 C5 Yb2 65.6(4) . .
C1 C5 Yb2 67.6(4) . .
C6 C5 Yb2 137.8(5) . .
Yb2 C5 Yb2 84.65(19) 2_766 .
Yb1 C5 Yb2 70.97(15) 2_766 .
C4 C5 K1 157.9(5) . 2_766
C1 C5 K1 83.3(4) . 2_766
C6 C5 K1 59.9(4) . 2_766
Yb1 C5 K1 75.26(17) 2_766 2_766
C7 C6 C5 117.9(7) . .
C7 C6 Yb1 73.4(4) . 2_766
C5 C6 Yb1 82.4(4) . 2_766
C7 C6 Yb2 144.1(5) . 2_766
C5 C6 Yb2 74.1(4) . 2_766
Yb1 C6 Yb2 75.16(19) 2_766 2_766
C7 C6 K1 137.7(5) . 2_766
C5 C6 K1 94.8(4) . 2_766
Yb1 C6 K1 86.1(2) 2_766 2_766
C7 C6 H6A 121.1 . .
C5 C6 H6A 121.1 . .
Yb1 C6 H6A 113.9 2_766 .
Yb2 C6 H6A 58.7 2_766 .
K1 C6 H6A 37.2 2_766 .
C8 C7 C6 124.6(7) . .
C8 C7 Yb1 78.6(4) . 2_766
C6 C7 Yb1 76.7(4) . 2_766
C8 C7 H7A 117.7 . .
C6 C7 H7A 117.7 . .
Yb1 C7 H7A 117.4 2_766 .
C7 C8 C9 119.2(7) . .
C7 C8 Yb1 71.9(4) . 2_766
C9 C8 Yb1 88.0(4) . 2_766
C7 C8 H8A 120.4 . .
C9 C8 H8A 120.4 . .
Yb1 C8 H8A 109.9 2_766 .
C4 C9 C10 115.9(7) . .
C4 C9 C8 115.6(7) . .
C10 C9 C8 128.5(7) . .
C4 C9 Yb1 77.1(4) . 2_766
C10 C9 Yb1 129.8(5) . 2_766
C8 C9 Yb1 63.7(4) . 2_766
C11 C10 C9 120.3(7) . .
C11 C10 H10C 119.9 . .
C9 C10 H10C 119.9 . .
C10 C11 C12 124.6(8) . .
C10 C11 H11C 117.7 . .
C12 C11 H11C 117.7 . .
C11 C12 C3 116.7(7) . .
C11 C12 K1 119.7(5) . .
C3 C12 K1 71.9(4) . .
C11 C12 Yb2 116.8(5) . .
C3 C12 Yb2 52.0(4) . .
C11 C12 H12C 121.6 . .
C3 C12 H12C 121.6 . .
K1 C12 H12C 79.9 . .
N1 C13 C14 117.5(6) . .
N1 C13 C18 125.8(7) . .
C14 C13 C18 116.7(6) . .
N1 C13 Yb2 58.3(3) . 2_766
C14 C13 Yb2 87.2(4) . 2_766
C18 C13 Yb2 123.7(4) . 2_766
N1 C13 K1 80.5(4) . 2_766
C14 C13 K1 72.7(4) . 2_766
C18 C13 K1 114.5(4) . 2_766
C15 C14 C13 120.3(6) . .
C15 C14 C19 119.7(7) . .
C13 C14 C19 119.9(6) . .
C15 C14 K1 105.6(5) . 2_766
C13 C14 K1 79.0(4) . 2_766
C19 C14 K1 88.6(4) . 2_766
C15 C14 Yb2 126.2(5) . 2_766
C13 C14 Yb2 65.6(4) . 2_766
C19 C14 Yb2 82.3(4) . 2_766
K1 C14 Yb2 21.19(8) 2_766 2_766
C14 C15 C16 122.4(7) . .
C14 C15 K1 52.0(4) . 2_766
C16 C15 K1 107.0(5) . 2_766
C14 C15 H15A 118.8 . .
C16 C15 H15A 118.8 . .
K1 C15 H15A 109.5 2_766 .
C17 C16 C15 117.2(7) . .
C17 C16 H16A 121.4 . .
C15 C16 H16A 121.4 . .
C16 C17 C18 123.1(7) . .
C16 C17 H17A 118.4 . .
C18 C17 H17A 118.4 . .
C17 C18 C13 119.7(7) . .
C17 C18 C22 116.2(6) . .
C13 C18 C22 123.4(6) . .
C14 C19 C20 113.2(6) . .
C14 C19 C21 113.7(6) . .
C20 C19 C21 109.4(7) . .
C14 C19 K1 63.3(4) . 2_766
C20 C19 K1 144.7(5) . 2_766
C21 C19 K1 103.1(5) . 2_766
C14 C19 H19A 106.7 . .
C20 C19 H19A 106.7 . .
C21 C19 H19A 106.7 . .
K1 C19 H19A 49.3 2_766 .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C18 109.1(6) . .
C23 C22 C24 109.7(6) . .
C18 C22 C24 114.3(6) . .
C23 C22 H22A 107.8 . .
C18 C22 H22A 107.8 . .
C24 C22 H22A 107.8 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N2 C25 C30 123.8(6) . .
N2 C25 C26 119.9(6) . .
C30 C25 C26 116.3(7) . .
N2 C25 K1 58.5(3) . .
C30 C25 K1 133.3(5) . .
C26 C25 K1 82.3(4) . .
C27 C26 C25 120.2(7) . .
C27 C26 C31 118.7(7) . .
C25 C26 C31 121.0(7) . .
C27 C26 K1 129.8(5) . .
C25 C26 K1 73.4(4) . .
C31 C26 K1 72.3(4) . .
C28 C27 C26 122.1(7) . .
C28 C27 H27A 119.0 . .
C26 C27 H27A 119.0 . .
C27 C28 C29 118.6(8) . .
C27 C28 H28A 120.7 . .
C29 C28 H28A 120.7 . .
C28 C29 C30 122.1(8) . .
C28 C29 H29A 119.0 . .
C30 C29 H29A 119.0 . .
C29 C30 C25 119.8(7) . .
C29 C30 C34 117.8(7) . .
C25 C30 C34 122.2(7) . .
C26 C31 C32 112.0(7) . .
C26 C31 C33 112.6(7) . .
C32 C31 C33 109.2(7) . .
C26 C31 K1 82.0(4) . .
C32 C31 K1 163.1(6) . .
C33 C31 K1 71.7(5) . .
C26 C31 H31A 107.6 . .
C32 C31 H31A 107.6 . .
C33 C31 H31A 107.6 . .
K1 C31 H31A 57.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 K1 81.2(5) . .
C31 C33 H33A 109.5 . .
K1 C33 H33A 35.2 . .
C31 C33 H33B 109.5 . .
K1 C33 H33B 101.1 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
K1 C33 H33C 141.0 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C30 112.6(6) . .
C35 C34 C36 110.2(6) . .
C30 C34 C36 109.2(6) . .
C35 C34 H34A 108.2 . .
C30 C34 H34A 108.2 . .
C36 C34 H34A 108.2 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O1 C37 C38 104.4(6) . .
O1 C37 H37A 110.9 . .
C38 C37 H37A 110.9 . .
O1 C37 H37B 110.9 . .
C38 C37 H37B 110.9 . .
H37A C37 H37B 108.9 . .
C39 C38 C37 103.1(7) . .
C39 C38 H38A 111.1 . .
C37 C38 H38A 111.1 . .
C39 C38 H38B 111.1 . .
C37 C38 H38B 111.1 . .
H38A C38 H38B 109.1 . .
C38 C39 C40 102.4(6) . .
C38 C39 H39A 111.3 . .
C40 C39 H39A 111.3 . .
C38 C39 H39B 111.3 . .
C40 C39 H39B 111.3 . .
H39A C39 H39B 109.2 . .
O1 C40 C39 103.5(6) . .
O1 C40 H40A 111.1 . .
C39 C40 H40A 111.1 . .
O1 C40 H40B 111.1 . .
C39 C40 H40B 111.1 . .
H40A C40 H40B 109.0 . .
O2S K1S O2S 180.0 2_665 .
O2S K1S O3S 91.7(2) 2_665 .
O2S K1S O3S 88.3(2) . .
O2S K1S O3S 88.3(2) 2_665 2_665
O2S K1S O3S 91.7(2) . 2_665
O3S K1S O3S 180.0 . 2_665
O2S K1S O1S 87.70(18) 2_665 2_665
O2S K1S O1S 92.30(18) . 2_665
O3S K1S O1S 81.26(19) . 2_665
O3S K1S O1S 98.74(19) 2_665 2_665
O2S K1S O1S 92.30(18) 2_665 .
O2S K1S O1S 87.70(18) . .
O3S K1S O1S 98.74(19) . .
O3S K1S O1S 81.26(19) 2_665 .
O1S K1S O1S 180.0 2_665 .
O2S K1S C9S 82.4(2) 2_665 2_665
O2S K1S C9S 97.6(2) . 2_665
O3S K1S C9S 156.95(19) . 2_665
O3S K1S C9S 23.05(19) 2_665 2_665
O1S K1S C9S 76.3(2) 2_665 2_665
O1S K1S C9S 103.7(2) . 2_665
O2S K1S C9S 97.6(2) 2_665 .
O2S K1S C9S 82.4(2) . .
O3S K1S C9S 23.05(19) . .
O3S K1S C9S 156.95(19) 2_665 .
O1S K1S C9S 103.7(2) 2_665 .
O1S K1S C9S 76.3(2) . .
C9S K1S C9S 180.0 2_665 .
O2S K1S C5S 158.37(19) 2_665 .
O2S K1S C5S 21.63(19) . .
O3S K1S C5S 101.3(2) . .
O3S K1S C5S 78.7(2) 2_665 .
O1S K1S C5S 111.2(2) 2_665 .
O1S K1S C5S 68.8(2) . .
C9S K1S C5S 91.6(2) 2_665 .
C9S K1S C5S 88.4(2) . .
O2S K1S C5S 21.63(19) 2_665 2_665
O2S K1S C5S 158.37(19) . 2_665
O3S K1S C5S 78.7(2) . 2_665
O3S K1S C5S 101.3(2) 2_665 2_665
O1S K1S C5S 68.8(2) 2_665 2_665
O1S K1S C5S 111.2(2) . 2_665
C9S K1S C5S 88.4(2) 2_665 2_665
C9S K1S C5S 91.6(2) . 2_665
C5S K1S C5S 180.0 . 2_665
C1S O1S C4S 106.5(7) . .
C1S O1S K1S 117.7(6) . .
C4S O1S K1S 135.0(5) . .
C8S O2S C5S 108.2(7) . .
C8S O2S K1S 126.6(6) . .
C5S O2S K1S 115.1(5) . .
C12S O3S C9S 107.8(7) . .
C12S O3S K1S 139.2(5) . .
C9S O3S K1S 109.9(5) . .
O1S C1S C2S 109.0(8) . .
O1S C1S H1SA 109.9 . .
C2S C1S H1SA 109.9 . .
O1S C1S H1SB 109.9 . .
C2S C1S H1SB 109.9 . .
H1SA C1S H1SB 108.3 . .
C1S C2S C3S 104.3(7) . .
C1S C2S H2SA 110.9 . .
C3S C2S H2SA 110.9 . .
C1S C2S H2SB 110.9 . .
C3S C2S H2SB 110.9 . .
H2SA C2S H2SB 108.9 . .
C4S C3S C2S 102.4(8) . .
C4S C3S H3SA 111.3 . .
C2S C3S H3SA 111.3 . .
C4S C3S H3SB 111.3 . .
C2S C3S H3SB 111.3 . .
H3SA C3S H3SB 109.2 . .
O1S C4S C3S 105.8(7) . .
O1S C4S H4SA 110.6 . .
C3S C4S H4SA 110.6 . .
O1S C4S H4SB 110.6 . .
C3S C4S H4SB 110.6 . .
H4SA C4S H4SB 108.7 . .
O2S C5S C6S 103.5(9) . .
O2S C5S K1S 43.3(4) . .
C6S C5S K1S 120.5(7) . .
O2S C5S H5SA 111.1 . .
C6S C5S H5SA 111.1 . .
K1S C5S H5SA 67.8 . .
O2S C5S H5SB 111.1 . .
C6S C5S H5SB 111.1 . .
K1S C5S H5SB 125.8 . .
H5SA C5S H5SB 109.0 . .
C7S C6S C5S 103.2(10) . .
C7S C6S H6SA 111.1 . .
C5S C6S H6SA 111.1 . .
C7S C6S H6SB 111.1 . .
C5S C6S H6SB 111.1 . .
H6SA C6S H6SB 109.1 . .
C6S C7S C8S 107.0(11) . .
C6S C7S H7SA 110.3 . .
C8S C7S H7SA 110.3 . .
C6S C7S H7SB 110.3 . .
C8S C7S H7SB 110.3 . .
H7SA C7S H7SB 108.6 . .
O2S C8S C7S 107.4(9) . .
O2S C8S H8SA 110.2 . .
C7S C8S H8SA 110.2 . .
O2S C8S H8SB 110.2 . .
C7S C8S H8SB 110.2 . .
H8SA C8S H8SB 108.5 . .
O3S C9S C10S 109.4(7) . .
O3S C9S K1S 47.1(4) . .
C10S C9S K1S 150.4(6) . .
O3S C9S H9SA 109.8 . .
C10S C9S H9SA 109.8 . .
K1S C9S H9SA 71.8 . .
O3S C9S H9SB 109.8 . .
C10S C9S H9SB 109.8 . .
K1S C9S H9SB 97.0 . .
H9SA C9S H9SB 108.2 . .
C9S C10S C11S 102.5(7) . .
C9S C10S H10A 111.3 . .
C11S C10S H10A 111.3 . .
C9S C10S H10B 111.3 . .
C11S C10S H10B 111.3 . .
H10A C10S H10B 109.2 . .
C12S C11S C10S 103.1(7) . .
C12S C11S H11A 111.1 . .
C10S C11S H11A 111.1 . .
C12S C11S H11B 111.1 . .
C10S C11S H11B 111.1 . .
H11A C11S H11B 109.1 . .
O3S C12S C11S 107.7(7) . .
O3S C12S H12A 110.2 . .
C11S C12S H12A 110.2 . .
O3S C12S H12B 110.2 . .
C11S C12S H12B 110.2 . .
H12A C12S H12B 108.5 . .
C4Q O1Q C1Q 107.2(8) . .
O1Q C1Q C2Q 110.2(9) . .
O1Q C1Q H1QA 109.6 . .
C2Q C1Q H1QA 109.6 . .
O1Q C1Q H1QB 109.6 . .
C2Q C1Q H1QB 109.6 . .
H1QA C1Q H1QB 108.1 . .
C1Q C2Q C3Q 105.4(10) . .
C1Q C2Q H2QA 110.7 . .
C3Q C2Q H2QA 110.7 . .
C1Q C2Q H2QB 110.7 . .
C3Q C2Q H2QB 110.7 . .
H2QA C2Q H2QB 108.8 . .
C4Q C3Q C2Q 102.7(9) . .
C4Q C3Q H3QA 111.2 . .
C2Q C3Q H3QA 111.2 . .
C4Q C3Q H3QB 111.2 . .
C2Q C3Q H3QB 111.2 . .
H3QA C3Q H3QB 109.1 . .
O1Q C4Q C3Q 108.3(8) . .
O1Q C4Q H4QA 110.0 . .
C3Q C4Q H4QA 110.0 . .
O1Q C4Q H4QB 110.0 . .
C3Q C4Q H4QB 110.0 . .
H4QA C4Q H4QB 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 N1 2.332(5) .
Yb1 N2 2.357(6) .
Yb1 O1 2.362(5) .
Yb1 C7 2.658(7) 2_766
Yb1 C6 2.699(7) 2_766
Yb1 C8 2.741(7) 2_766
Yb1 C1 2.817(7) .
Yb1 C5 2.893(7) 2_766
Yb1 C2 2.926(7) .
Yb1 C9 3.055(8) 2_766
Yb1 C4 3.066(7) 2_766
Yb1 Yb2 3.3409(8) .
K1 C3 2.817(7) .
K1 C14 2.861(7) 2_766
K1 N2 2.868(6) .
K1 C12 2.913(8) .
K1 C13 2.941(7) 2_766
K1 C2 2.942(8) .
K1 C6 2.948(9) 2_766
K1 N1 3.041(7) 2_766
K1 C33 3.191(12) .
K1 C19 3.202(8) 2_766
K1 C31 3.322(8) .
K1 C25 3.338(8) .
K1 H6A 2.265(8) 2_766
Yb2 C2 2.393(7) .
Yb2 C3 2.402(7) .
Yb2 N1 2.412(6) 2_766
Yb2 N2 2.705(6) .
Yb2 C1 2.720(7) 2_766
Yb2 C5 2.761(7) 2_766
Yb2 C6 2.778(8) 2_766
Yb2 C13 2.834(7) 2_766
Yb2 C4 2.836(7) .
Yb2 C1 2.886(7) .
Yb2 C12 3.001(7) .
Yb2 C14 3.107(7) 2_766
Yb2 H6A 2.424(7) 2_766
O1 C37 1.439(9) .
O1 C40 1.453(9) .
N1 C13 1.398(9) .
N1 C1 1.430(9) .
N2 C25 1.388(9) .
N2 C2 1.416(8) .
C1 C5 1.424(9) .
C1 C2 1.434(10) .
C2 C3 1.419(10) .
C3 C4 1.424(10) .
C3 C12 1.425(10) .
C4 C9 1.410(10) .
C4 C5 1.413(10) .
C5 C6 1.458(10) .
C6 C7 1.382(10) .
C6 H6A 0.9500 .
C7 C8 1.377(11) .
C7 H7A 0.9500 .
C8 C9 1.445(11) .
C8 H8A 0.9500 .
C9 C10 1.410(11) .
C10 C11 1.383(11) .
C10 H10C 0.9500 .
C11 C12 1.398(10) .
C11 H11C 0.9500 .
C12 H12C 0.9500 .
C13 C14 1.421(10) .
C13 C18 1.425(9) .
C14 C15 1.380(10) .
C14 C19 1.507(10) .
C15 C16 1.384(10) .
C15 H15A 0.9500 .
C16 C17 1.376(11) .
C16 H16A 0.9500 .
C17 C18 1.378(10) .
C17 H17A 0.9500 .
C18 C22 1.529(10) .
C19 C20 1.512(11) .
C19 C21 1.536(11) .
C19 H19A 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.531(10) .
C22 C24 1.534(10) .
C22 H22A 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C30 1.423(10) .
C25 C26 1.435(10) .
C26 C27 1.375(11) .
C26 C31 1.509(11) .
C27 C28 1.364(11) .
C27 H27A 0.9500 .
C28 C29 1.374(11) .
C28 H28A 0.9500 .
C29 C30 1.384(11) .
C29 H29A 0.9500 .
C30 C34 1.519(10) .
C31 C32 1.511(11) .
C31 C33 1.531(11) .
C31 H31A 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.516(10) .
C34 C36 1.534(10) .
C34 H34A 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.514(11) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.485(11) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.515(11) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
K1S O2S 2.640(6) 2_665
K1S O2S 2.640(6) .
K1S O3S 2.666(6) .
K1S O3S 2.666(6) 2_665
K1S O1S 2.751(6) 2_665
K1S O1S 2.751(6) .
K1S C9S 3.423(10) 2_665
K1S C9S 3.423(10) .
K1S C5S 3.488(9) .
K1S C5S 3.488(9) 2_665
O1S C1S 1.405(11) .
O1S C4S 1.426(10) .
O2S C8S 1.415(11) .
O2S C5S 1.420(10) .
O3S C12S 1.413(10) .
O3S C9S 1.425(10) .
C1S C2S 1.486(13) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S C3S 1.511(12) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.484(12) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C5S C6S 1.505(14) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C6S C7S 1.439(17) .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C7S C8S 1.441(16) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C8S H8SA 0.9900 .
C8S H8SB 0.9900 .
C9S C10S 1.470(12) .
C9S H9SA 0.9900 .
C9S H9SB 0.9900 .
C10S C11S 1.513(11) .
C10S H10A 0.9900 .
C10S H10B 0.9900 .
C11S C12S 1.487(12) .
C11S H11A 0.9900 .
C11S H11B 0.9900 .
C12S H12A 0.9900 .
C12S H12B 0.9900 .
O1Q C4Q 1.397(11) .
O1Q C1Q 1.405(12) .
C1Q C2Q 1.441(15) .
C1Q H1QA 0.9900 .
C1Q H1QB 0.9900 .
C2Q C3Q 1.493(14) .
C2Q H2QA 0.9900 .
C2Q H2QB 0.9900 .
C3Q C4Q 1.482(14) .
C3Q H3QA 0.9900 .
C3Q H3QB 0.9900 .
C4Q H4QA 0.9900 .
C4Q H4QB 0.9900 .
