#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:57:32 +0300 (Fri, 05 May 2023) $
#$Revision: 283154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568204.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_1568204
loop_
_publ_author_name
'Alexander, Carlson'
'Thom, James A.'
'Kenwright, Alan M.'
'Christensen, Kirsten E.'
'Sørensen, Thomas Just'
'Faulkner, Stephen'
_publ_section_title
;
 Chelating chloride using binuclear lanthanide complexes in water.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1194
_journal_page_last               1204
_journal_paper_doi               10.1039/d2sc05417e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C186 H316 N48 O84 Yb12'
_chemical_formula_sum            'C186 H316 N48 O84 Yb12'
_chemical_formula_weight         6645.35
_chemical_melting_point          ?
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2021-11-24
_audit_creation_method           'CRYSTALS_ver_*****_build_8199 '
_audit_update_record
;
2022-08-17 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.219(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.4973(7)
_cell_length_b                   15.9022(3)
_cell_length_c                   39.7702(8)
_cell_measurement_reflns_used    41466
_cell_measurement_temperature    150
_cell_measurement_theta_max      43.14
_cell_measurement_theta_min      4.04
_cell_volume                     17545.1(7)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.110
_diffrn_reflns_av_sigmaI/netI    0.1327
_diffrn_reflns_av_unetI/netI     0.133
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            158465
_diffrn_reflns_theta_full        41.921
_diffrn_reflns_theta_max         43.217
_diffrn_reflns_theta_min         3.597
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.187
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6560
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.86
_refine_diff_density_min         -1.73
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0303
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1512
_refine_ls_number_reflns         12655
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.0048387
_refine_ls_shift/su_mean         0.0000739
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2144
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2144
_reflns_limit_h_max              24
_reflns_limit_h_min              -25
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                9970
_reflns_number_total             12717
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   5.94
_oxford_diffrn_Wilson_scale      2.24
_oxford_refine_ls_scale          0.843(3)
_oxford_structure_analysis_title 7526
_cod_data_source_file            d2sc05417e2.cif
_cod_data_source_block           Yb_2-DO3A_2-C-3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568201--1568207.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               1568204
_oxford_refine_reflns_threshold_expression I>-10.0\s(I)
_refine_ls_r_factor_ref          0.0851
_reflns_number_all               12655
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Yb1 Yb 0.28209(4) 0.32770(7) 0.60879(3) 0.0702 1.0000 Uani . U . . . .
N2 N 0.3477(5) 0.4032(10) 0.5799(4) 0.0618 1.0000 Uani . . . . . .
C3 C 0.3823(7) 0.3432(14) 0.5730(5) 0.0782 1.0000 Uani . . . . . .
C4 C 0.3577(7) 0.2610(12) 0.5565(5) 0.0666 1.0000 Uani . . . . . .
N5 N 0.3319(5) 0.2159(9) 0.5803(4) 0.0553 1.0000 Uani . . . . . .
C6 C 0.3654(7) 0.1690(11) 0.6059(5) 0.0576 1.0000 Uani . . . . . .
C7 C 0.3471(7) 0.1492(13) 0.6377(5) 0.0693 1.0000 Uani . . . . . .
N8 N 0.3364(5) 0.2262(9) 0.6551(4) 0.0532 1.0000 Uani . . . . . .
C9 C 0.3811(7) 0.2672(13) 0.6743(5) 0.0714 1.0000 Uani . . . . . .
C10 C 0.3720(7) 0.3531(14) 0.6852(5) 0.0666 1.0000 Uani . . . . . .
N11 N 0.3522(6) 0.4093(11) 0.6556(4) 0.0660 1.0000 Uani . . . . . .
C12 C 0.3904(7) 0.4362(13) 0.6400(5) 0.0694 1.0000 Uani . . . . . .
C13 C 0.3753(7) 0.4707(11) 0.6037(5) 0.0661 1.0000 Uani . . . . . .
C14 C 0.2965(7) 0.1629(11) 0.5596(5) 0.0649 1.0000 Uani . . . . . .
C15 C 0.2505(8) 0.2136(18) 0.5403(6) 0.0689 1.0000 Uani . . . . . .
O16 O 0.2199(5) 0.1751(8) 0.5195(4) 0.0713 1.0000 Uani . . . . . .
O17 O 0.2494(4) 0.2904(9) 0.5505(3) 0.0694 1.0000 Uani . . . . . .
C18 C 0.3269(7) 0.4821(12) 0.6657(5) 0.0678 1.0000 Uani . . . . . .
C19 C 0.2895(8) 0.525(2) 0.6377(6) 0.0823 1.0000 Uani . . . . . .
O20 O 0.2803(6) 0.5982(10) 0.6397(4) 0.0866 1.0000 Uani . . . . . .
O21 O 0.2717(5) 0.4715(8) 0.6123(3) 0.0663 1.0000 Uani . . . . . .
C22 C 0.3072(7) 0.2061(11) 0.6791(5) 0.0685 1.0000 Uani . . . . . .
C23 C 0.2728(7) 0.2706(14) 0.6856(7) 0.0666 1.0000 Uani . . . . . .
O24 O 0.2573(5) 0.2619(7) 0.7116(4) 0.0640 1.0000 Uani . . . . . .
O25 O 0.2611(4) 0.3293(8) 0.6638(3) 0.0566 1.0000 Uani . . . . . .
O26 O 0.1946(4) 0.3643(7) 0.5942(3) 0.0672 1.0000 Uani . . . . . .
Yb31 Yb 0.20731(4) 0.31566(6) 0.74876(3) 0.0685 1.0000 Uani . . . . . .
N32 N 0.1333(5) 0.2723(10) 0.7804(4) 0.0595 1.0000 Uani . . . . . .
C33 C 0.1367(7) 0.1809(13) 0.7877(5) 0.0734 1.0000 Uani . . . . . .
C34 C 0.1465(7) 0.1314(11) 0.7581(4) 0.0608 1.0000 Uani . . . . . .
N35 N 0.1945(6) 0.1499(9) 0.7499(4) 0.0598 1.0000 Uani . . . . . .
C36 C 0.2322(7) 0.1082(11) 0.7755(5) 0.0613 1.0000 Uani . . . . . .
C37 C 0.2801(8) 0.1440(13) 0.7770(5) 0.0766 1.0000 Uani . . . . . .
N38 N 0.2833(5) 0.2385(10) 0.7877(4) 0.0601 1.0000 Uani . . . . . .
C39 C 0.2823(7) 0.2440(14) 0.8236(5) 0.0773 1.0000 Uani . . . . . .
C40 C 0.2732(7) 0.3317(13) 0.8344(5) 0.0701 1.0000 Uani . . . . . .
N41 N 0.2233(6) 0.3552(11) 0.8162(4) 0.0707 1.0000 Uani . . . . . .
C42 C 0.1876(8) 0.3211(13) 0.8335(6) 0.0814 1.0000 Uani . . . . . .
C43 C 0.1386(7) 0.3191(12) 0.8133(5) 0.0643 1.0000 Uani . . . . . .
C44 C 0.1913(7) 0.1233(11) 0.7157(5) 0.0525 1.0000 Uani . . . . . .
C45 C 0.1604(7) 0.1776(16) 0.6909(7) 0.0653 1.0000 Uani . . . . . .
O46 O 0.1456(4) 0.1496(8) 0.6594(4) 0.0630 1.0000 Uani . . . . . .
O47 O 0.1525(4) 0.2522(9) 0.6993(3) 0.0561 1.0000 Uani . . . . . .
C48 C 0.2183(8) 0.4492(14) 0.8155(5) 0.0764 1.0000 Uani . . . . . .
C49 C 0.1756(8) 0.4838(16) 0.7871(6) 0.0719 1.0000 Uani . . . . . .
O50 O 0.1530(6) 0.5426(10) 0.7902(4) 0.0989 1.0000 Uani . . . . . .
O51 O 0.1677(4) 0.4386(8) 0.7589(4) 0.0667 1.0000 Uani . . . . . .
C52 C 0.3258(7) 0.2766(12) 0.7806(4) 0.0543 1.0000 Uani . . . . . .
C53 C 0.3192(9) 0.3668(14) 0.7715(4) 0.0522 1.0000 Uani . . . . . .
O54 O 0.3571(6) 0.4089(8) 0.7722(3) 0.0769 1.0000 Uani . . . . . .
O55 O 0.2785(6) 0.3985(7) 0.7632(3) 0.0648 1.0000 Uani . . . . . .
O56 O 0.1983(4) 0.4135(7) 0.6977(3) 0.0675 1.0000 Uani . . . . . .
C57 C 0.0879(7) 0.2936(11) 0.7569(4) 0.0606 1.0000 Uani . . . . . .
C58 C 0.0402(7) 0.2725(12) 0.7686(5) 0.0650 1.0000 Uani . . . . . .
C59 C -0.0009(7) 0.3138(12) 0.7454(5) 0.0626 1.0000 Uani . . . . . .
Yb61 Yb 0.08600(4) 0.16769(7) 0.60632(3) 0.0717 1.0000 Uani D U . . . .
N62 N 0.0692(6) 0.1239(10) 0.5368(4) 0.0618 1.0000 Uani . . . . . .
C63 C 0.0170(6) 0.1187(13) 0.5217(4) 0.0640 1.0000 Uani . . . . . .
C64 C -0.0105(7) 0.0726(13) 0.5457(5) 0.0743 1.0000 Uani . . . . . .
N65 N -0.0041(2) 0.1099(5) 0.5796(3) 0.0660 1.0000 Uani D . . . . .
C66 C -0.0149(7) 0.0463(13) 0.6038(5) 0.0774 1.0000 Uani . . . . . .
C67 C 0.0260(7) -0.0161(11) 0.6156(5) 0.0632 1.0000 Uani . . . . . .
N68 N 0.0688(6) 0.0250(9) 0.6369(4) 0.0659 1.0000 Uani . . . . . .
C69 C 0.1126(7) -0.0303(11) 0.6403(5) 0.0597 1.0000 Uani . . . . . .
C70 C 0.1305(6) -0.0370(12) 0.6089(5) 0.0685 1.0000 Uani . . . . . .
N71 N 0.1432(5) 0.0443(9) 0.5944(4) 0.0566 1.0000 Uani . U . . . .
C72 C 0.1394(7) 0.0313(12) 0.5575(5) 0.0631 1.0000 Uani . . . . . .
C73 C 0.0920(7) 0.0373(12) 0.5368(5) 0.0653 1.0000 Uani . . . . . .
C74 C -0.0346(2) 0.1835(7) 0.5768(4) 0.0770 0.58(3) Uani D . P 1 1 .
C75 C -0.0092(4) 0.2641(6) 0.5642(4) 0.0805 0.58(3) Uani D . P 1 1 .
O76 O -0.0379(7) 0.3299(11) 0.5602(7) 0.0842 0.58(3) Uani D . P 1 1 .
O77 O 0.0348(4) 0.2664(9) 0.5720(6) 0.0688 0.58(3) Uani D . P 1 1 .
C574 C -0.0351(2) 0.1818(9) 0.5799(5) 0.0770 0.42(3) Uani D . P 1 2 .
C575 C -0.0113(5) 0.2663(7) 0.5692(7) 0.0805 0.42(3) Uani D . P 1 2 .
O576 O -0.0400(6) 0.3028(18) 0.5424(8) 0.0842 0.42(3) Uani D . P 1 2 .
O577 O 0.0327(6) 0.2702(10) 0.5764(10) 0.0688 0.42(3) Uani D . P 1 2 .
C78 C 0.0607(7) 0.0460(13) 0.6703(5) 0.0671 1.0000 Uani . . . . . .
C79 C 0.0406(8) 0.1312(15) 0.6729(8) 0.0800 1.0000 Uani . . . . . .
O80 O 0.0266(5) 0.1454(9) 0.7008(4) 0.0757 1.0000 Uani . . . . . .
O81 O 0.0427(5) 0.1836(9) 0.6488(4) 0.0762 1.0000 Uani . . . . . .
C82 C 0.1922(6) 0.0720(11) 0.6104(4) 0.0554 1.0000 Uani . U . . . .
C83 C 0.1985(8) 0.1666(12) 0.6043(4) 0.0614 1.0000 Uani . U . . . .
O84 O 0.2398(4) 0.1939(7) 0.6121(3) 0.0625 1.0000 Uani . U . . . .
O85 O 0.1603(4) 0.2061(7) 0.5920(3) 0.0611 1.0000 Uani . U . . . .
O86 O 0.1072(4) 0.3105(7) 0.6316(3) 0.0701 1.0000 Uani . . . . . .
C87 C 0.0915(7) 0.1860(11) 0.5165(5) 0.0598 1.0000 Uani . . . . . .
C88 C 0.0882(7) 0.1630(12) 0.4807(5) 0.0706 1.0000 Uani . . . . . .
C89 C 0.1136(7) 0.2240(12) 0.4628(5) 0.0752 1.0000 Uani . . . . . .
Yb91 Yb 0.15726(4) 0.33039(7) 0.39919(3) 0.0729 1.0000 Uani . . . . . .
N92 N 0.1724(6) 0.2639(10) 0.3400(4) 0.0656 1.0000 Uani . . . . . .
C93 C 0.1296(7) 0.2172(12) 0.3221(5) 0.0643 1.0000 Uani . . . . . .
C94 C 0.0839(8) 0.2644(12) 0.3207(5) 0.0746 1.0000 Uani . . . . . .
N95 N 0.0744(5) 0.2793(10) 0.3553(4) 0.0603 1.0000 Uani . . . . . .
C96 C 0.0551(7) 0.2000(12) 0.3673(5) 0.0632 1.0000 Uani . . . . . .
C97 C 0.0612(7) 0.1978(12) 0.4057(5) 0.0634 1.0000 Uani . . . . . .
N98 N 0.1106(6) 0.2064(9) 0.4244(4) 0.0625 1.0000 Uani . . . . . .
C99 C 0.1364(8) 0.1263(14) 0.4217(5) 0.0795 1.0000 Uani . . . . . .
C100 C 0.1909(8) 0.1343(13) 0.4313(5) 0.0745 1.0000 Uani . . . . . .
N101 N 0.2083(5) 0.1900(10) 0.4086(4) 0.0621 1.0000 Uani . . . . . .
C102 C 0.2116(7) 0.1484(12) 0.3763(5) 0.0707 1.0000 Uani . . . . . .
C103 C 0.2155(7) 0.2077(11) 0.3476(5) 0.0626 1.0000 Uani . . . . . .
C104 C 0.0394(7) 0.3497(14) 0.3543(5) 0.0737 1.0000 Uani . . . . . .
C105 C 0.0475(14) 0.3866(13) 0.3905(8) 0.0931 1.0000 Uani . . . . . .
O106 O 0.0062(6) 0.4142(11) 0.3959(4) 0.1045 1.0000 Uani . . . . . .
O107 O 0.0857(6) 0.3883(9) 0.4107(4) 0.0773 1.0000 Uani . . . . . .
C108 C 0.2586(7) 0.2194(12) 0.4282(5) 0.0673 1.0000 Uani . . . . . .
C109 C 0.2545(11) 0.2875(14) 0.4548(6) 0.0756 1.0000 Uani . . . . . .
O110 O 0.2932(6) 0.3072(8) 0.4754(4) 0.0819 1.0000 Uani . . . . . .
O111 O 0.2131(6) 0.3195(8) 0.4535(3) 0.0717 1.0000 Uani . . . . . .
C112 C 0.1798(7) 0.3364(13) 0.3187(5) 0.0659 1.0000 Uani . . . . . .
C113 C 0.1556(7) 0.4131(14) 0.3236(6) 0.0620 1.0000 Uani . . . . . .
O114 O 0.1517(4) 0.4711(9) 0.3019(3) 0.0654 1.0000 Uani . . . . . .
O115 O 0.1387(4) 0.4209(7) 0.3509(4) 0.0675 1.0000 Uani . . . . . .
O116 O 0.1675(4) 0.4720(7) 0.4262(3) 0.0763 1.0000 Uani . . . . . .
Yb121 Yb 0.11203(4) 0.61121(7) 0.29336(3) 0.0753 1.0000 Uani . . . . . .
N122 N 0.1912(5) 0.6109(11) 0.2679(4) 0.0656 1.0000 Uani . . . . . .
C123 C 0.2004(7) 0.6970(15) 0.2559(5) 0.0749 1.0000 Uani . . . . . .
C124 C 0.1926(8) 0.7623(14) 0.2803(6) 0.0855 1.0000 Uani . . . . . .
N125 N 0.1442(6) 0.7667(11) 0.2884(5) 0.0757 1.0000 Uani . . . . . .
C126 C 0.1126(8) 0.8155(14) 0.2594(6) 0.0854 1.0000 Uani . . . . . .
C127 C 0.0611(7) 0.7977(12) 0.2544(5) 0.0722 1.0000 Uani . . . . . .
N128 N 0.0481(6) 0.7039(10) 0.2478(4) 0.0655 1.0000 Uani . . . . . .
C129 C 0.0513(8) 0.6840(14) 0.2129(6) 0.0839 1.0000 Uani . . . . . .
C130 C 0.0523(8) 0.5908(14) 0.2076(5) 0.0828 1.0000 Uani . . . . . .
N131 N 0.0954(6) 0.5500(12) 0.2291(4) 0.0712 1.0000 Uani . . . . . .
C132 C 0.1359(9) 0.5580(14) 0.2130(5) 0.0932 1.0000 Uani . . . . . .
C133 C 0.1841(7) 0.5494(14) 0.2383(5) 0.0756 1.0000 Uani . . . . . .
C134 C 0.1452(8) 0.8062(11) 0.3210(5) 0.0667 1.0000 Uani . . . . . .
C135 C 0.1035(8) 0.7882(19) 0.3347(6) 0.0729 1.0000 Uani . . . . . .
O136 O 0.0886(5) 0.8405(10) 0.3535(4) 0.0826 1.0000 Uani . . . . . .
O137 O 0.0837(5) 0.7190(10) 0.3271(3) 0.0736 1.0000 Uani . . . . . .
C138 C 0.0837(8) 0.4579(13) 0.2318(5) 0.0806 1.0000 Uani . . . . . .
C139 C 0.0492(8) 0.4514(18) 0.2556(7) 0.0760 1.0000 Uani . . . . . .
O140 O 0.0247(6) 0.3850(11) 0.2521(4) 0.0964 1.0000 Uani . . . . . .
O141 O 0.0491(5) 0.5063(9) 0.2775(4) 0.0759 1.0000 Uani . . . . . .
C142 C 0.2314(7) 0.5824(12) 0.2947(5) 0.0616 1.0000 Uani . . . . . .
C143 C 0.2253(10) 0.6066(13) 0.3302(7) 0.0780 1.0000 Uani . . . . . .
O144 O 0.2656(5) 0.6002(8) 0.3545(4) 0.0740 1.0000 Uani . . . . . .
O145 O 0.1859(5) 0.6290(8) 0.3365(3) 0.0673 1.0000 Uani . . . . . .
O146 O 0.0924(4) 0.5592(7) 0.3472(3) 0.0718 1.0000 Uani . . . . . .
Yb151 Yb 0.30279(4) 0.63202(8) 0.41391(3) 0.0836 1.0000 Uani D . . . . .
N152 N 0.3570(6) 0.5660(10) 0.4741(4) 0.0733 1.0000 Uani . . . . . .
C153 C 0.3871(9) 0.6319(14) 0.4950(5) 0.0947 1.0000 Uani . . . . . .
C154 C 0.4117(8) 0.6932(14) 0.4734(5) 0.0944 1.0000 Uani . . . . . .
N155 N 0.3776(3) 0.7344(7) 0.4436(3) 0.0824 1.0000 Uani D . . . . .
C156 C 0.4051(8) 0.7600(14) 0.4184(6) 0.0837 1.0000 Uani . . . . . .
C157 C 0.4134(8) 0.6885(13) 0.3956(6) 0.0822 1.0000 Uani . . . . . .
N158 N 0.3659(6) 0.6549(12) 0.3761(4) 0.0744 1.0000 Uani . . . . . .
C159 C 0.3751(8) 0.5735(18) 0.3599(6) 0.0962 1.0000 Uani . . . . . .
C160 C 0.3855(8) 0.5029(15) 0.3847(6) 0.0859 1.0000 Uani . . . . . .
N161 N 0.3471(6) 0.4890(10) 0.4040(4) 0.0692 1.0000 Uani . . . . . .
C162 C 0.3678(8) 0.4463(15) 0.4378(6) 0.0913 1.0000 Uani . . . . . .
C163 C 0.3923(9) 0.5073(14) 0.4642(5) 0.0905 1.0000 Uani . . . . . .
C168 C 0.3467(9) 0.7108(15) 0.3493(6) 0.0916 1.0000 Uani . . . . . .
C169 C 0.3111(8) 0.7773(16) 0.3574(7) 0.0803 1.0000 Uani . . . . . .
O170 O 0.3015(6) 0.8397(11) 0.3374(4) 0.0972 1.0000 Uani . . . . . .
O171 O 0.2945(5) 0.7651(8) 0.3826(4) 0.0793 1.0000 Uani . . . . . .
C172 C 0.3097(8) 0.4379(13) 0.3841(5) 0.0721 1.0000 Uani . . . . . .
C173 C 0.2647(8) 0.4394(18) 0.3980(5) 0.0670 1.0000 Uani . . . . . .
O174 O 0.2350(5) 0.3827(9) 0.3903(3) 0.0730 1.0000 Uani . . . . . .
O175 O 0.2600(4) 0.5023(9) 0.4175(4) 0.0689 1.0000 Uani . . . . . .
O176 O 0.2170(5) 0.6650(9) 0.4056(3) 0.0841 1.0000 Uani . . . . . .
C177 C 0.3260(7) 0.5289(12) 0.4951(5) 0.0685 1.0000 Uani . . . . . .
C178 C 0.3523(7) 0.4956(15) 0.5299(5) 0.0903 1.0000 Uani . . . . . .
C179 C 0.3211(7) 0.4461(12) 0.5481(5) 0.0662 1.0000 Uani . . . . . .
C664 C 0.3553(4) 0.8085(11) 0.4532(10) 0.0906 0.33(11) Uani D . P 2 2 .
C164 C 0.3556(4) 0.8038(9) 0.4570(6) 0.0906 0.67(11) Uani D . P 2 1 .
C665 C 0.3160(7) 0.789(3) 0.4655(13) 0.0931 0.33(11) Uani D . P 2 2 .
C165 C 0.3187(6) 0.7781(19) 0.4708(8) 0.0931 0.67(11) Uani D . P 2 1 .
O666 O 0.2980(16) 0.835(4) 0.4872(19) 0.0860 0.33(11) Uani D . P 2 2 .
O166 O 0.3059(12) 0.812(3) 0.4976(12) 0.0860 0.67(11) Uani D . P 2 1 .
O167 O 0.2887(7) 0.711(2) 0.4613(7) 0.0898 0.67(11) Uani D . P 2 1 .
O667 O 0.2852(10) 0.723(3) 0.4568(13) 0.0898 0.33(11) Uani D . P 2 2 .
H31 H 0.4152 0.3528 0.5779 0.0961 1.0000 Uiso R . . . . .
H42 H 0.3821 0.2236 0.5512 0.0809 1.0000 Uiso R . . . . .
H41 H 0.3346 0.2758 0.5353 0.0810 1.0000 Uiso R . . . . .
H62 H 0.3947 0.2023 0.6130 0.0699 1.0000 Uiso R . . . . .
H61 H 0.3727 0.1171 0.5957 0.0700 1.0000 Uiso R . . . . .
H71 H 0.3430 0.0953 0.6453 0.0831 1.0000 Uiso R . . . . .
H91 H 0.3948 0.2345 0.6946 0.0859 1.0000 Uiso R . . . . .
H92 H 0.4037 0.2700 0.6595 0.0859 1.0000 Uiso R . . . . .
H101 H 0.4022 0.3764 0.6980 0.0809 1.0000 Uiso R . . . . .
H102 H 0.3492 0.3507 0.6999 0.0809 1.0000 Uiso R . . . . .
H121 H 0.4222 0.4324 0.6515 0.0821 1.0000 Uiso R . . . . .
H131 H 0.3551 0.5196 0.6037 0.0809 1.0000 Uiso R . . . . .
H132 H 0.4038 0.4865 0.5957 0.0809 1.0000 Uiso R . . . . .
H141 H 0.2871 0.1202 0.5741 0.0769 1.0000 Uiso R . . . . .
H142 H 0.3108 0.1361 0.5426 0.0770 1.0000 Uiso R . . . . .
H181 H 0.3507 0.5240 0.6754 0.0810 1.0000 Uiso R . . . . .
H182 H 0.3107 0.4632 0.6832 0.0809 1.0000 Uiso R . . . . .
H221 H 0.3290 0.1944 0.7010 0.0820 1.0000 Uiso R . . . . .
H222 H 0.2890 0.1561 0.6707 0.0819 1.0000 Uiso R . . . . .
H332 H 0.1627 0.1713 0.8077 0.0890 1.0000 Uiso R . . . . .
H331 H 0.1066 0.1619 0.7926 0.0890 1.0000 Uiso R . . . . .
H342 H 0.1452 0.0723 0.7634 0.0739 1.0000 Uiso R . . . . .
H341 H 0.1213 0.1443 0.7379 0.0739 1.0000 Uiso R . . . . .
H362 H 0.2248 0.1133 0.7980 0.0730 1.0000 Uiso R . . . . .
H361 H 0.2329 0.0492 0.7697 0.0729 1.0000 Uiso R . . . . .
H372 H 0.3036 0.1130 0.7941 0.0909 1.0000 Uiso R . . . . .
H371 H 0.2876 0.1388 0.7546 0.0910 1.0000 Uiso R . . . . .
H391 H 0.3134 0.2256 0.8370 0.0929 1.0000 Uiso R . . . . .
H392 H 0.2572 0.2075 0.8281 0.0929 1.0000 Uiso R . . . . .
H401 H 0.2763 0.3343 0.8591 0.0850 1.0000 Uiso R . . . . .
H402 H 0.2962 0.3699 0.8280 0.0850 1.0000 Uiso R . . . . .
H421 H 0.1879 0.3555 0.8537 0.0980 1.0000 Uiso R . . . . .
H422 H 0.1971 0.2640 0.8405 0.0979 1.0000 Uiso R . . . . .
H431 H 0.1187 0.2925 0.8268 0.0780 1.0000 Uiso R . . . . .
H432 H 0.1280 0.3762 0.8081 0.0780 1.0000 Uiso R . . . . .
H441 H 0.2232 0.1245 0.7114 0.0629 1.0000 Uiso R . . . . .
H442 H 0.1786 0.0669 0.7128 0.0630 1.0000 Uiso R . . . . .
H522 H 0.3518 0.2713 0.8008 0.0649 1.0000 Uiso R . . . . .
H521 H 0.3343 0.2476 0.7617 0.0650 1.0000 Uiso R . . . . .
H572 H 0.0880 0.3535 0.7529 0.0730 1.0000 Uiso R . . . . .
H571 H 0.0870 0.2644 0.7355 0.0728 1.0000 Uiso R . . . . .
H582 H 0.0428 0.2914 0.7921 0.0779 1.0000 Uiso R . . . . .
H581 H 0.0351 0.2121 0.7674 0.0779 1.0000 Uiso R . . . . .
H592 H 0.0045 0.3737 0.7476 0.0750 1.0000 Uiso R . . . . .
H591 H -0.0016 0.2966 0.7219 0.0749 1.0000 Uiso R . . . . .
H631 H 0.0046 0.1751 0.5178 0.0769 1.0000 Uiso R . . . . .
H632 H 0.0121 0.0891 0.5000 0.0769 1.0000 Uiso R . . . . .
H641 H 0.0009 0.0153 0.5484 0.0899 1.0000 Uiso R . . . . .
H642 H -0.0445 0.0732 0.5348 0.0899 1.0000 Uiso R . . . . .
H661 H -0.0209 0.0750 0.6239 0.0939 1.0000 Uiso R . . . . .
H662 H -0.0434 0.0156 0.5925 0.0939 1.0000 Uiso R . . . . .
H671 H 0.0155 -0.0607 0.6289 0.0738 1.0000 Uiso R . . . . .
H672 H 0.0345 -0.0398 0.5954 0.0740 1.0000 Uiso R . . . . .
H691 H 0.1382 -0.0076 0.6587 0.0719 1.0000 Uiso R . . . . .
H692 H 0.1042 -0.0862 0.6467 0.0720 1.0000 Uiso R . . . . .
H702 H 0.1592 -0.0716 0.6139 0.0830 1.0000 Uiso R . . . . .
H701 H 0.1059 -0.0637 0.5916 0.0830 1.0000 Uiso R . . . . .
H722 H 0.1513 -0.0246 0.5540 0.0750 1.0000 Uiso R . . . . .
H721 H 0.1589 0.0728 0.5493 0.0750 1.0000 Uiso R . . . . .
H732 H 0.0719 -0.0029 0.5452 0.0788 1.0000 Uiso R . . . . .
H731 H 0.0929 0.0238 0.5134 0.0789 1.0000 Uiso R . . . . .
H742 H -0.0409 0.1950 0.5993 0.0930 0.58(3) Uiso R . P 1 1 .
H741 H -0.0646 0.1726 0.5603 0.0930 0.58(3) Uiso R . P 1 1 .
H5741 H -0.0406 0.1892 0.6029 0.0930 0.42(3) Uiso R . P 1 2 .
H5742 H -0.0655 0.1721 0.5636 0.0930 0.42(3) Uiso R . P 1 2 .
H822 H 0.1983 0.0612 0.6350 0.0650 1.0000 Uiso R . . . . .
H821 H 0.2149 0.0408 0.6008 0.0650 1.0000 Uiso R . . . . .
H872 H 0.1251 0.1917 0.5278 0.0730 1.0000 Uiso R . . . . .
H871 H 0.0759 0.2393 0.5169 0.0730 1.0000 Uiso R . . . . .
H882 H 0.1024 0.1079 0.4800 0.0840 1.0000 Uiso R . . . . .
H881 H 0.0546 0.1611 0.4687 0.0840 1.0000 Uiso R . . . . .
H891 H 0.1473 0.2256 0.4749 0.0909 1.0000 Uiso R . . . . .
H892 H 0.0990 0.2785 0.4643 0.0910 1.0000 Uiso R . . . . .
H932 H 0.1283 0.1647 0.3339 0.0779 1.0000 Uiso R . . . . .
H931 H 0.1323 0.2066 0.2987 0.0779 1.0000 Uiso R . . . . .
H942 H 0.0851 0.3180 0.3093 0.0880 1.0000 Uiso R . . . . .
H941 H 0.0576 0.2314 0.3073 0.0878 1.0000 Uiso R . . . . .
H962 H 0.0211 0.1961 0.3564 0.0749 1.0000 Uiso R . . . . .
H961 H 0.0720 0.1526 0.3602 0.0749 1.0000 Uiso R . . . . .
H972 H 0.0426 0.2429 0.4124 0.0759 1.0000 Uiso R . . . . .
H971 H 0.0493 0.1447 0.4117 0.0759 1.0000 Uiso R . . . . .
H991 H 0.1267 0.0849 0.4369 0.0949 1.0000 Uiso R . . . . .
H992 H 0.1268 0.1068 0.3980 0.0949 1.0000 Uiso R . . . . .
H1001 H 0.2015 0.1544 0.4549 0.0900 1.0000 Uiso R . . . . .
H1002 H 0.2045 0.0790 0.4293 0.0900 1.0000 Uiso R . . . . .
H1021 H 0.2401 0.1132 0.3811 0.0850 1.0000 Uiso R . . . . .
H1022 H 0.1832 0.1135 0.3687 0.0850 1.0000 Uiso R . . . . .
H1031 H 0.2447 0.2405 0.3547 0.0740 1.0000 Uiso R . . . . .
H1032 H 0.2169 0.1759 0.3271 0.0739 1.0000 Uiso R . . . . .
H1041 H 0.0068 0.3286 0.3471 0.0880 1.0000 Uiso R . . . . .
H1042 H 0.0448 0.3923 0.3381 0.0879 1.0000 Uiso R . . . . .
H1082 H 0.2763 0.1719 0.4403 0.0798 1.0000 Uiso R . . . . .
H1081 H 0.2760 0.2427 0.4121 0.0800 1.0000 Uiso R . . . . .
H1122 H 0.2140 0.3489 0.3242 0.0788 1.0000 Uiso R . . . . .
H1121 H 0.1694 0.3206 0.2946 0.0791 1.0000 Uiso R . . . . .
H1232 H 0.2334 0.7002 0.2531 0.0880 1.0000 Uiso R . . . . .
H1231 H 0.1784 0.7077 0.2337 0.0880 1.0000 Uiso R . . . . .
H1242 H 0.2157 0.7518 0.3020 0.1020 1.0000 Uiso R . . . . .
H1241 H 0.1989 0.8164 0.2711 0.1020 1.0000 Uiso R . . . . .
H1261 H 0.1178 0.8750 0.2642 0.1030 1.0000 Uiso R . . . . .
H1262 H 0.1221 0.8016 0.2382 0.1030 1.0000 Uiso R . . . . .
H1271 H 0.0508 0.8159 0.2748 0.0870 1.0000 Uiso R . . . . .
H1272 H 0.0443 0.8296 0.2347 0.0870 1.0000 Uiso R . . . . .
H1291 H 0.0803 0.7087 0.2086 0.0990 1.0000 Uiso R . . . . .
H1292 H 0.0233 0.7071 0.1970 0.0990 1.0000 Uiso R . . . . .
H1301 H 0.0238 0.5661 0.2129 0.0990 1.0000 Uiso R . . . . .
H1302 H 0.0522 0.5807 0.1835 0.0989 1.0000 Uiso R . . . . .
H1321 H 0.1344 0.6125 0.2020 0.1119 1.0000 Uiso R . . . . .
H1322 H 0.1333 0.5142 0.1957 0.1120 1.0000 Uiso R . . . . .
H1331 H 0.2094 0.5583 0.2258 0.0909 1.0000 Uiso R . . . . .
H1332 H 0.1865 0.4927 0.2477 0.0910 1.0000 Uiso R . . . . .
H1341 H 0.1475 0.8664 0.3181 0.0810 1.0000 Uiso R . . . . .
H1342 H 0.1733 0.7858 0.3374 0.0810 1.0000 Uiso R . . . . .
H1381 H 0.1131 0.4269 0.2413 0.0989 1.0000 Uiso R . . . . .
H1382 H 0.0687 0.4360 0.2092 0.0990 1.0000 Uiso R . . . . .
H1422 H 0.2623 0.5815 0.2888 0.0910 1.0000 Uiso R . . . . .
H1423 H 0.2228 0.5263 0.2998 0.0909 1.0000 Uiso R . . . . .
H1531 H 0.3913 0.6358 0.5187 0.1141 1.0000 Uiso R . . . . .
H1541 H 0.4275 0.7373 0.4887 0.1120 1.0000 Uiso R . . . . .
H1542 H 0.4357 0.6624 0.4646 0.1120 1.0000 Uiso R . . . . .
H1561 H 0.4361 0.7812 0.4310 0.1000 1.0000 Uiso R . . . . .
H1562 H 0.3876 0.8040 0.4042 0.1000 1.0000 Uiso R . . . . .
H1571 H 0.4316 0.6444 0.4095 0.0979 1.0000 Uiso R . . . . .
H1572 H 0.4314 0.7089 0.3793 0.0979 1.0000 Uiso R . . . . .
H1591 H 0.4022 0.5806 0.3492 0.1160 1.0000 Uiso R . . . . .
H1592 H 0.3464 0.5593 0.3422 0.1159 1.0000 Uiso R . . . . .
H1602 H 0.4154 0.5145 0.4013 0.1019 1.0000 Uiso R . . . . .
H1601 H 0.3889 0.4518 0.3722 0.1020 1.0000 Uiso R . . . . .
H1622 H 0.3911 0.4044 0.4342 0.1120 1.0000 Uiso R . . . . .
H1621 H 0.3419 0.4194 0.4459 0.1120 1.0000 Uiso R . . . . .
H1632 H 0.4093 0.4770 0.4846 0.1100 1.0000 Uiso R . . . . .
H1631 H 0.4155 0.5392 0.4550 0.1100 1.0000 Uiso R . . . . .
H1682 H 0.3735 0.7403 0.3433 0.1119 1.0000 Uiso R . . . . .
H1681 H 0.3298 0.6778 0.3298 0.1120 1.0000 Uiso R . . . . .
H1721 H 0.3214 0.3807 0.3848 0.0870 1.0000 Uiso R . . . . .
H1722 H 0.3019 0.4578 0.3604 0.0870 1.0000 Uiso R . . . . .
H1771 H 0.3039 0.5717 0.4990 0.0830 1.0000 Uiso R . . . . .
H1772 H 0.3082 0.4826 0.4820 0.0830 1.0000 Uiso R . . . . .
H1781 H 0.3648 0.5430 0.5445 0.1081 1.0000 Uiso R . . . . .
H1782 H 0.3785 0.4604 0.5267 0.1080 1.0000 Uiso R . . . . .
H1791 H 0.2974 0.4836 0.5542 0.0789 1.0000 Uiso R . . . . .
H1792 H 0.3047 0.4036 0.5322 0.0789 1.0000 Uiso R . . . . .
H481 H 0.2132 0.4667 0.8376 0.0920 1.0000 Uiso R . . . . .
H482 H 0.2481 0.4728 0.8119 0.0920 1.0000 Uiso R . . . . .
H781 H 0.0913 0.0422 0.6868 0.0819 1.0000 Uiso R . . . . .
H782 H 0.0388 0.0048 0.6759 0.0819 1.0000 Uiso R . . . . .
H1641 H 0.3796 0.8315 0.4748 0.1090 0.67(11) Uiso R . P 2 1 .
H1642 H 0.3433 0.8430 0.4384 0.1090 0.67(11) Uiso R . P 2 1 .
H6641 H 0.3784 0.8382 0.4709 0.1090 0.33(11) Uiso R . P 2 2 .
H6642 H 0.3457 0.8441 0.4330 0.1090 0.33(11) Uiso R . P 2 2 .
H1761 H 0.2060 0.6531 0.3817 0.0996 1.0000 Uiso R . . . . .
H1762 H 0.2314 0.6109 0.4098 0.0996 1.0000 Uiso R . . . . .
H1161 H 0.1991 0.4828 0.4232 0.0912 1.0000 Uiso R . . . . .
H1162 H 0.1825 0.4210 0.4354 0.0912 1.0000 Uiso R . . . . .
H1461 H 0.0782 0.5415 0.3243 0.0855 1.0000 Uiso R . . . . .
H1462 H 0.0895 0.6164 0.3402 0.0855 1.0000 Uiso R . . . . .
H561 H 0.1878 0.4222 0.7185 0.0815 1.0000 Uiso R . . . . .
H562 H 0.2194 0.3851 0.6862 0.0815 1.0000 Uiso R . . . . .
H861 H 0.1223 0.2913 0.6541 0.0831 1.0000 Uiso R . . . . .
H862 H 0.0831 0.2961 0.6117 0.0831 1.0000 Uiso R . . . . .
H261 H 0.2127 0.3393 0.5795 0.0801 1.0000 Uiso R . . . . .
H262 H 0.2211 0.4016 0.6005 0.0801 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Yb -7.2108 4.4329 28.6641 1.9889 15.4345 0.2571 15.3087 10.6647 2.9896 100.4170
7.5667 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . Yb1 . N5 . 68.2(5) yes
N2 . Yb1 . N8 . 102.5(5) yes
N5 . Yb1 . N8 . 67.1(5) yes
N2 . Yb1 . N11 . 66.9(5) yes
N5 . Yb1 . N11 . 103.2(5) yes
N8 . Yb1 . N11 . 66.2(5) yes
N2 . Yb1 . O17 . 81.3(4) yes
N5 . Yb1 . O17 . 63.1(5) yes
N8 . Yb1 . O17 . 124.2(5) yes
N11 . Yb1 . O17 . 148.3(5) yes
N2 . Yb1 . C18 . 76.7(5) yes
N5 . Yb1 . C18 . 127.5(5) yes
N8 . Yb1 . C18 . 84.6(5) yes
N11 . Yb1 . C18 . 24.9(5) yes
O17 . Yb1 . C18 . 147.2(5) yes
N2 . Yb1 . O21 . 72.3(5) yes
N5 . Yb1 . O21 . 140.2(4) yes
N8 . Yb1 . O21 . 128.2(5) yes
N11 . Yb1 . O21 . 64.7(5) yes
O17 . Yb1 . O21 . 106.3(5) yes
N2 . Yb1 . O25 . 136.8(4) yes
N5 . Yb1 . O25 . 131.2(5) yes
N8 . Yb1 . O25 . 66.5(4) yes
N11 . Yb1 . O25 . 70.6(4) yes
O17 . Yb1 . O25 . 140.5(4) yes
N2 . Yb1 . O26 . 123.4(4) yes
N5 . Yb1 . O26 . 130.8(4) yes
N8 . Yb1 . O26 . 133.9(4) yes
N11 . Yb1 . O26 . 125.8(5) yes
O17 . Yb1 . O26 . 71.5(4) yes
N2 . Yb1 . O84 . 143.5(4) yes
N5 . Yb1 . O84 . 76.2(4) yes
N8 . Yb1 . O84 . 69.7(4) yes
N11 . Yb1 . O84 . 131.7(4) yes
O17 . Yb1 . O84 . 75.4(4) yes
C18 . Yb1 . O21 . 43.7(4) yes
C18 . Yb1 . O25 . 61.1(4) yes
O21 . Yb1 . O25 . 82.6(5) yes
C18 . Yb1 . O26 . 101.0(5) yes
O21 . Yb1 . O26 . 69.4(4) yes
O25 . Yb1 . O26 . 76.4(4) yes
C18 . Yb1 . O84 . 134.8(4) yes
O21 . Yb1 . O84 . 141.2(4) yes
O25 . Yb1 . O84 . 74.5(4) yes
O26 . Yb1 . O84 . 74.9(4) yes
Yb1 . N2 . C3 . 111.0(11) yes
Yb1 . N2 . C13 . 111.1(10) yes
C3 . N2 . C13 . 107.7(14) yes
Yb1 . N2 . C179 . 107.5(10) yes
C3 . N2 . C179 . 112.4(15) yes
C13 . N2 . C179 . 107.2(14) yes
N2 . C3 . C4 . 111.9(15) yes
N2 . C3 . H31 . 123.7 no
C4 . C3 . H31 . 124.4 no
C3 . C4 . N5 . 111.8(14) yes
C3 . C4 . H42 . 109.1 no
N5 . C4 . H42 . 108.8 no
C3 . C4 . H41 . 108.3 no
N5 . C4 . H41 . 109.1 no
H42 . C4 . H41 . 109.7 no
C4 . N5 . Yb1 . 109.3(10) yes
C4 . N5 . C6 . 110.6(14) yes
Yb1 . N5 . C6 . 112.1(10) yes
C4 . N5 . C14 . 107.5(14) yes
Yb1 . N5 . C14 . 105.3(11) yes
C6 . N5 . C14 . 111.8(14) yes
N5 . C6 . C7 . 113.7(15) yes
N5 . C6 . H62 . 108.1 no
C7 . C6 . H62 . 108.1 no
N5 . C6 . H61 . 108.5 no
C7 . C6 . H61 . 108.9 no
H62 . C6 . H61 . 109.5 no
C6 . C7 . N8 . 111.7(15) yes
C6 . C7 . H71 . 124.2 no
N8 . C7 . H71 . 124.1 no
C7 . N8 . Yb1 . 109.2(10) yes
C7 . N8 . C9 . 111.3(14) yes
Yb1 . N8 . C9 . 112.7(11) yes
C7 . N8 . C22 . 109.9(14) yes
Yb1 . N8 . C22 . 105.1(10) yes
C9 . N8 . C22 . 108.4(14) yes
N8 . C9 . C10 . 111.9(16) yes
N8 . C9 . H91 . 109.4 no
C10 . C9 . H91 . 108.6 no
N8 . C9 . H92 . 108.7 no
C10 . C9 . H92 . 108.8 no
H91 . C9 . H92 . 109.5 no
C9 . C10 . N11 . 112.7(15) yes
C9 . C10 . H101 . 108.2 no
N11 . C10 . H101 . 108.6 no
C9 . C10 . H102 . 109.1 no
N11 . C10 . H102 . 108.5 no
H101 . C10 . H102 . 109.7 no
C10 . N11 . Yb1 . 110.0(11) yes
C10 . N11 . C12 . 109.6(15) yes
Yb1 . N11 . C12 . 110.7(10) yes
C10 . N11 . C18 . 112.3(14) yes
Yb1 . N11 . C18 . 103.5(11) yes
C12 . N11 . C18 . 110.5(15) yes
N11 . C12 . C13 . 116.4(16) yes
N11 . C12 . H121 . 121.5 no
C13 . C12 . H121 . 122.2 no
N2 . C13 . C12 . 109.3(13) yes
N2 . C13 . H131 . 110.1 no
C12 . C13 . H131 . 109.3 no
N2 . C13 . H132 . 109.3 no
C12 . C13 . H132 . 109.3 no
H131 . C13 . H132 . 109.5 no
N5 . C14 . C15 . 112.2(17) yes
N5 . C14 . H141 . 109.0 no
C15 . C14 . H141 . 109.6 no
N5 . C14 . H142 . 108.2 no
C15 . C14 . H142 . 108.6 no
H141 . C14 . H142 . 109.1 no
C14 . C15 . O16 . 117(2) yes
C14 . C15 . O17 . 114(2) yes
O16 . C15 . O17 . 128.7(18) yes
C15 . O17 . Yb1 . 120.9(12) yes
N11 . C18 . Yb1 . 51.6(8) yes
N11 . C18 . C19 . 117.4(18) yes
Yb1 . C18 . C19 . 74.9(15) yes
N11 . C18 . H181 . 107.9 no
Yb1 . C18 . H181 . 152.7 no
C19 . C18 . H181 . 107.2 no
N11 . C18 . H182 . 107.2 no
Yb1 . C18 . H182 . 94.9 no
C19 . C18 . H182 . 107.3 no
H181 . C18 . H182 . 109.8 no
C18 . C19 . O20 . 121(3) yes
C18 . C19 . O21 . 111(2) yes
O20 . C19 . O21 . 128.2(19) yes
C19 . O21 . Yb1 . 130.3(13) yes
N8 . C22 . C23 . 118.0(18) yes
N8 . C22 . H221 . 106.9 no
C23 . C22 . H221 . 106.9 no
N8 . C22 . H222 . 107.5 no
C23 . C22 . H222 . 107.7 no
H221 . C22 . H222 . 109.6 no
C22 . C23 . O24 . 117(2) yes
C22 . C23 . O25 . 118(2) yes
O24 . C23 . O25 . 125.0(20) yes
C23 . O24 . Yb31 . 148.2(14) yes
C23 . O25 . Yb1 . 122.3(13) yes
Yb1 . O26 . H261 . 52.4 no
Yb1 . O26 . H262 . 52.4 no
H261 . O26 . H262 . 85.0 no
O24 . Yb31 . N32 . 143.0(4) yes
O24 . Yb31 . N35 . 76.4(5) yes
N32 . Yb31 . N35 . 67.9(5) yes
O24 . Yb31 . N38 . 71.2(4) yes
N32 . Yb31 . N38 . 103.0(5) yes
N35 . Yb31 . N38 . 68.3(5) yes
O24 . Yb31 . N41 . 134.4(5) yes
N32 . Yb31 . N41 . 65.2(5) yes
N35 . Yb31 . N41 . 101.9(5) yes
N38 . Yb31 . N41 . 66.3(5) yes
O24 . Yb31 . O47 . 73.8(4) yes
N32 . Yb31 . O47 . 81.3(4) yes
N35 . Yb31 . O47 . 62.5(4) yes
N38 . Yb31 . O47 . 124.5(5) yes
N41 . Yb31 . O47 . 146.4(5) yes
O24 . Yb31 . O51 . 140.6(4) yes
N32 . Yb31 . O51 . 71.5(4) yes
N35 . Yb31 . O51 . 138.7(5) yes
N38 . Yb31 . O51 . 130.3(5) yes
N41 . Yb31 . O51 . 67.1(5) yes
O24 . Yb31 . O55 . 75.8(4) yes
N32 . Yb31 . O55 . 136.3(4) yes
N35 . Yb31 . O55 . 131.1(5) yes
N38 . Yb31 . O55 . 65.0(5) yes
N41 . Yb31 . O55 . 71.9(5) yes
O24 . Yb31 . O56 . 72.2(4) yes
N32 . Yb31 . O56 . 124.7(4) yes
N35 . Yb31 . O56 . 129.5(4) yes
N38 . Yb31 . O56 . 132.3(4) yes
N41 . Yb31 . O56 . 128.4(4) yes
O47 . Yb31 . O51 . 103.9(5) yes
O47 . Yb31 . O55 . 141.3(4) yes
O51 . Yb31 . O55 . 85.1(5) yes
O47 . Yb31 . O56 . 71.2(4) yes
O51 . Yb31 . O56 . 70.0(4) yes
O55 . Yb31 . O56 . 77.1(4) yes
Yb31 . N32 . C33 . 108.1(11) yes
Yb31 . N32 . C43 . 109.9(10) yes
C33 . N32 . C43 . 109.2(15) yes
Yb31 . N32 . C57 . 108.0(10) yes
C33 . N32 . C57 . 111.4(14) yes
C43 . N32 . C57 . 110.3(14) yes
N32 . C33 . C34 . 112.1(15) yes
N32 . C33 . H332 . 108.7 no
C34 . C33 . H332 . 108.5 no
N32 . C33 . H331 . 109.0 no
C34 . C33 . H331 . 109.1 no
H332 . C33 . H331 . 109.4 no
C33 . C34 . N35 . 114.2(15) yes
C33 . C34 . H342 . 108.5 no
N35 . C34 . H342 . 108.7 no
C33 . C34 . H341 . 107.8 no
N35 . C34 . H341 . 108.4 no
H342 . C34 . H341 . 109.2 no
C34 . N35 . Yb31 . 109.4(10) yes
C34 . N35 . C36 . 108.7(14) yes
Yb31 . N35 . C36 . 112.3(10) yes
C34 . N35 . C44 . 106.8(14) yes
Yb31 . N35 . C44 . 105.0(10) yes
C36 . N35 . C44 . 114.3(15) yes
N35 . C36 . C37 . 112.5(15) yes
N35 . C36 . H362 . 108.9 no
C37 . C36 . H362 . 109.1 no
N35 . C36 . H361 . 108.9 no
C37 . C36 . H361 . 108.5 no
H362 . C36 . H361 . 108.9 no
C36 . C37 . N38 . 112.4(15) yes
C36 . C37 . H372 . 108.6 no
N38 . C37 . H372 . 108.2 no
C36 . C37 . H371 . 109.2 no
N38 . C37 . H371 . 108.7 no
H372 . C37 . H371 . 109.7 no
C37 . N38 . Yb31 . 107.4(10) yes
C37 . N38 . C39 . 108.3(15) yes
Yb31 . N38 . C39 . 110.6(11) yes
C37 . N38 . C52 . 110.6(14) yes
Yb31 . N38 . C52 . 107.6(10) yes
C39 . N38 . C52 . 112.2(14) yes
N38 . C39 . C40 . 112.7(17) yes
N38 . C39 . H391 . 107.9 no
C40 . C39 . H391 . 108.5 no
N38 . C39 . H392 . 109.3 no
C40 . C39 . H392 . 108.7 no
H391 . C39 . H392 . 109.6 no
C39 . C40 . N41 . 107.6(15) yes
C39 . C40 . H401 . 110.5 no
N41 . C40 . H401 . 109.8 no
C39 . C40 . H402 . 109.7 no
N41 . C40 . H402 . 110.0 no
H401 . C40 . H402 . 109.3 no
C40 . N41 . Yb31 . 110.6(11) yes
C40 . N41 . C42 . 111.7(16) yes
Yb31 . N41 . C42 . 114.0(12) yes
C40 . N41 . C48 . 109.5(15) yes
Yb31 . N41 . C48 . 102.8(10) yes
C42 . N41 . C48 . 107.8(16) yes
N41 . C42 . C43 . 115.9(18) yes
N41 . C42 . H421 . 107.9 no
C43 . C42 . H421 . 107.4 no
N41 . C42 . H422 . 107.5 no
C43 . C42 . H422 . 108.1 no
H421 . C42 . H422 . 109.9 no
N32 . C43 . C42 . 113.1(16) yes
N32 . C43 . H431 . 108.6 no
C42 . C43 . H431 . 108.5 no
N32 . C43 . H432 . 108.7 no
C42 . C43 . H432 . 108.2 no
H431 . C43 . H432 . 109.7 no
N35 . C44 . C45 . 112.0(17) yes
N35 . C44 . H441 . 108.2 no
C45 . C44 . H441 . 108.5 no
N35 . C44 . H442 . 109.7 no
C45 . C44 . H442 . 108.6 no
H441 . C44 . H442 . 109.9 no
C44 . C45 . O46 . 118(2) yes
C44 . C45 . O47 . 120(2) yes
O46 . C45 . O47 . 122.4(19) yes
C45 . O46 . Yb61 . 144.1(12) yes
C45 . O47 . Yb31 . 118.9(13) yes
N41 . C48 . C49 . 114.8(16) yes
N41 . C48 . H481 . 107.7 no
C49 . C48 . H481 . 107.6 no
N41 . C48 . H482 . 107.9 no
C49 . C48 . H482 . 108.6 no
H481 . C48 . H482 . 110.1 no
C48 . C49 . O50 . 125(2) yes
C48 . C49 . O51 . 112(2) yes
O50 . C49 . O51 . 123(2) yes
C49 . O51 . Yb31 . 127.7(14) yes
N38 . C52 . C53 . 113.0(16) yes
N38 . C52 . H522 . 108.8 no
C53 . C52 . H522 . 108.6 no
N38 . C52 . H521 . 109.0 no
C53 . C52 . H521 . 108.4 no
H522 . C52 . H521 . 109.2 no
C52 . C53 . O54 . 117(2) yes
C52 . C53 . O55 . 121.3(18) yes
O54 . C53 . O55 . 122(2) yes
C53 . O55 . Yb31 . 122.3(13) yes
Yb31 . O56 . H561 . 52.1 no
Yb31 . O56 . H562 . 97.8 no
H561 . O56 . H562 . 148.0 no
N32 . C57 . C58 . 117.6(14) yes
N32 . C57 . H572 . 107.4 no
C58 . C57 . H572 . 107.1 no
N32 . C57 . H571 . 107.1 no
C58 . C57 . H571 . 108.1 no
H572 . C57 . H571 . 109.4 no
C57 . C58 . C59 . 109.6(15) yes
C57 . C58 . H582 . 110.0 no
C59 . C58 . H582 . 110.0 no
C57 . C58 . H581 . 109.1 no
C59 . C58 . H581 . 108.7 no
H582 . C58 . H581 . 109.4 no
C58 . C59 . N128 2_566 115.7(15) yes
C58 . C59 . H592 . 107.2 no
N128 2_566 C59 . H592 . 107.8 no
C58 . C59 . H591 . 108.5 no
N128 2_566 C59 . H591 . 107.9 no
H592 . C59 . H591 . 109.7 no
O46 . Yb61 . N62 . 140.2(5) yes
O46 . Yb61 . N65 . 136.0(4) yes
N62 . Yb61 . N65 . 66.0(4) yes
O46 . Yb61 . N68 . 70.4(4) yes
N62 . Yb61 . N68 . 103.4(5) yes
N65 . Yb61 . N68 . 68.5(4) yes
O46 . Yb61 . N71 . 74.3(4) yes
N62 . Yb61 . N71 . 67.1(5) yes
N65 . Yb61 . N71 . 104.2(4) yes
N68 . Yb61 . N71 . 68.8(5) yes
O46 . Yb61 . O77 . 143.9(6) yes
N62 . Yb61 . O77 . 69.4(8) yes
N65 . Yb61 . O77 . 65.96(10) yes
N68 . Yb61 . O77 . 132.6(4) yes
N71 . Yb61 . O77 . 135.3(8) yes
O46 . Yb61 . O81 . 76.1(4) yes
N62 . Yb61 . O81 . 138.7(5) yes
N65 . Yb61 . O81 . 73.0(4) yes
N68 . Yb61 . O81 . 65.0(5) yes
N71 . Yb61 . O81 . 131.2(5) yes
O46 . Yb61 . O85 . 75.8(4) yes
N62 . Yb61 . O85 . 77.7(4) yes
N65 . Yb61 . O85 . 143.6(4) yes
N68 . Yb61 . O85 . 126.1(4) yes
N71 . Yb61 . O85 . 62.2(4) yes
O46 . Yb61 . O86 . 72.5(4) yes
N62 . Yb61 . O86 . 126.6(4) yes
N65 . Yb61 . O86 . 125.9(3) yes
N68 . Yb61 . O86 . 129.9(4) yes
N71 . Yb61 . O86 . 129.7(4) yes
O77 . Yb61 . O81 . 89.3(8) yes
O77 . Yb61 . O85 . 99.0(5) yes
O81 . Yb61 . O85 . 142.3(4) yes
O77 . Yb61 . O86 . 71.8(6) yes
O81 . Yb61 . O86 . 74.3(4) yes
O85 . Yb61 . O86 . 73.6(4) yes
O46 . Yb61 . N62 . 140.2(5) yes
O46 . Yb61 . N65 . 136.0(4) yes
N62 . Yb61 . N65 . 66.0(4) yes
O46 . Yb61 . N68 . 70.4(4) yes
N62 . Yb61 . N68 . 103.4(5) yes
N65 . Yb61 . N68 . 68.5(4) yes
O46 . Yb61 . N71 . 74.3(4) yes
N62 . Yb61 . N71 . 67.1(5) yes
N65 . Yb61 . N71 . 104.2(4) yes
N68 . Yb61 . N71 . 68.8(5) yes
O46 . Yb61 . O577 . 140.4(9) yes
N62 . Yb61 . O577 . 74.1(11) yes
N65 . Yb61 . O577 . 65.97(10) yes
N68 . Yb61 . O577 . 130.8(6) yes
N71 . Yb61 . O577 . 140.3(12) yes
O46 . Yb61 . O81 . 76.1(4) yes
N62 . Yb61 . O81 . 138.7(5) yes
N65 . Yb61 . O81 . 73.0(4) yes
N68 . Yb61 . O81 . 65.0(5) yes
N71 . Yb61 . O81 . 131.2(5) yes
O46 . Yb61 . O85 . 75.8(4) yes
N62 . Yb61 . O85 . 77.7(4) yes
N65 . Yb61 . O85 . 143.6(4) yes
N68 . Yb61 . O85 . 126.1(4) yes
N71 . Yb61 . O85 . 62.2(4) yes
O46 . Yb61 . O86 . 72.5(4) yes
N62 . Yb61 . O86 . 126.6(4) yes
N65 . Yb61 . O86 . 125.9(3) yes
N68 . Yb61 . O86 . 129.9(4) yes
N71 . Yb61 . O86 . 129.7(4) yes
O577 . Yb61 . O81 . 84.5(11) yes
O577 . Yb61 . O85 . 101.9(7) yes
O81 . Yb61 . O85 . 142.3(4) yes
O577 . Yb61 . O86 . 69.1(7) yes
O81 . Yb61 . O86 . 74.3(4) yes
O85 . Yb61 . O86 . 73.6(4) yes
Yb61 . N62 . C63 . 110.2(10) yes
Yb61 . N62 . C73 . 104.4(10) yes
C63 . N62 . C73 . 109.8(14) yes
Yb61 . N62 . C87 . 111.7(10) yes
C63 . N62 . C87 . 109.3(14) yes
C73 . N62 . C87 . 111.3(14) yes
N62 . C63 . C64 . 112.6(14) yes
N62 . C63 . H631 . 108.3 no
C64 . C63 . H631 . 108.7 no
N62 . C63 . H632 . 108.5 no
C64 . C63 . H632 . 109.3 no
H631 . C63 . H632 . 109.5 no
C63 . C64 . N65 . 114.0(14) yes
C63 . C64 . H641 . 108.0 no
N65 . C64 . H641 . 108.4 no
C63 . C64 . H642 . 108.5 no
N65 . C64 . H642 . 108.2 no
H641 . C64 . H642 . 109.7 no
C64 . N65 . Yb61 . 114.3(9) yes
C64 . N65 . C66 . 109.0(12) yes
Yb61 . N65 . C66 . 107.4(8) yes
C64 . N65 . C74 . 108.3(10) yes
Yb61 . N65 . C74 . 104.78(10) yes
C66 . N65 . C74 . 113.2(11) yes
C64 . N65 . Yb61 . 114.3(9) yes
C64 . N65 . C66 . 109.0(12) yes
Yb61 . N65 . C66 . 107.4(8) yes
C64 . N65 . C574 . 112.5(11) yes
Yb61 . N65 . C574 . 104.79(10) yes
C66 . N65 . C574 . 108.6(13) yes
N65 . C66 . C67 . 113.0(14) yes
N65 . C66 . H661 . 108.4 no
C67 . C66 . H661 . 108.6 no
N65 . C66 . H662 . 108.8 no
C67 . C66 . H662 . 108.5 no
H661 . C66 . H662 . 109.4 no
C66 . C67 . N68 . 111.4(15) yes
C66 . C67 . H671 . 109.5 no
N68 . C67 . H671 . 109.3 no
C66 . C67 . H672 . 108.4 no
N68 . C67 . H672 . 108.6 no
H671 . C67 . H672 . 109.6 no
C67 . N68 . Yb61 . 109.3(11) yes
C67 . N68 . C69 . 110.8(14) yes
Yb61 . N68 . C69 . 107.6(10) yes
C67 . N68 . C78 . 110.3(15) yes
Yb61 . N68 . C78 . 107.9(11) yes
C69 . N68 . C78 . 110.9(15) yes
N68 . C69 . C70 . 114.2(15) yes
N68 . C69 . H691 . 108.4 no
C70 . C69 . H691 . 108.7 no
N68 . C69 . H692 . 108.1 no
C70 . C69 . H692 . 108.1 no
H691 . C69 . H692 . 109.3 no
C69 . C70 . N71 . 115.6(15) yes
C69 . C70 . H702 . 108.1 no
N71 . C70 . H702 . 107.6 no
C69 . C70 . H701 . 107.8 no
N71 . C70 . H701 . 107.9 no
H702 . C70 . H701 . 109.8 no
C70 . N71 . Yb61 . 110.8(10) yes
C70 . N71 . C72 . 107.3(14) yes
Yb61 . N71 . C72 . 112.1(10) yes
C70 . N71 . C82 . 112.5(13) yes
Yb61 . N71 . C82 . 105.2(10) yes
C72 . N71 . C82 . 109.0(13) yes
N71 . C72 . C73 . 114.5(16) yes
N71 . C72 . H722 . 108.8 no
C73 . C72 . H722 . 107.3 no
N71 . C72 . H721 . 108.8 no
C73 . C72 . H721 . 107.8 no
H722 . C72 . H721 . 109.5 no
N62 . C73 . C72 . 114.3(15) yes
N62 . C73 . H732 . 108.3 no
C72 . C73 . H732 . 108.5 no
N62 . C73 . H731 . 107.8 no
C72 . C73 . H731 . 108.2 no
H732 . C73 . H731 . 109.7 no
N65 . C74 . C75 . 111.34(10) yes
N65 . C74 . H742 . 108.5 no
C75 . C74 . H742 . 109.3 no
N65 . C74 . H741 . 109.3 no
C75 . C74 . H741 . 108.7 no
H742 . C74 . H741 . 109.8 no
C74 . C75 . O76 . 111.09(10) yes
C74 . C75 . O77 . 116.98(10) yes
O76 . C75 . O77 . 125.48(10) yes
C75 . O77 . Yb61 . 126.19(10) yes
N65 . C574 . C575 . 111.34(10) yes
N65 . C574 . H5741 . 109.5 no
C575 . C574 . H5741 . 108.5 no
N65 . C574 . H5742 . 108.9 no
C575 . C574 . H5742 . 108.8 no
H5741 . C574 . H5742 . 109.7 no
C574 . C575 . O576 . 111.09(10) yes
C574 . C575 . O577 . 116.97(10) yes
O576 . C575 . O577 . 125.47(10) yes
C575 . O577 . Yb61 . 126.19(10) yes
N68 . C78 . C79 . 115.1(19) yes
N68 . C78 . H781 . 107.4 no
C79 . C78 . H781 . 108.1 no
N68 . C78 . H782 . 107.8 no
C79 . C78 . H782 . 108.9 no
H781 . C78 . H782 . 109.4 no
C78 . C79 . O80 . 115(3) yes
C78 . C79 . O81 . 117(2) yes
O80 . C79 . O81 . 127.5(20) yes
C79 . O81 . Yb61 . 126.6(14) yes
N71 . C82 . C83 . 111.0(14) yes
N71 . C82 . H822 . 108.6 no
C83 . C82 . H822 . 109.5 no
N71 . C82 . H821 . 109.4 no
C83 . C82 . H821 . 109.0 no
H822 . C82 . H821 . 109.2 no
C82 . C83 . O84 . 116.4(17) yes
C82 . C83 . O85 . 115.3(17) yes
O84 . C83 . O85 . 128.2(18) yes
C83 . O84 . Yb1 . 138.2(12) yes
C83 . O85 . Yb61 . 121.1(12) yes
Yb61 . O86 . H861 . 95.9 no
Yb61 . O86 . H862 . 51.9 no
H861 . O86 . H862 . 142.3 no
N62 . C87 . C88 . 114.8(14) yes
N62 . C87 . H872 . 108.1 no
C88 . C87 . H872 . 108.2 no
N62 . C87 . H871 . 108.6 no
C88 . C87 . H871 . 108.1 no
H872 . C87 . H871 . 109.0 no
C87 . C88 . C89 . 112.1(16) yes
C87 . C88 . H882 . 109.0 no
C89 . C88 . H882 . 108.8 no
C87 . C88 . H881 . 109.0 no
C89 . C88 . H881 . 108.6 no
H882 . C88 . H881 . 109.2 no
C88 . C89 . N98 . 115.8(16) yes
C88 . C89 . H891 . 108.3 no
N98 . C89 . H891 . 108.8 no
C88 . C89 . H892 . 106.9 no
N98 . C89 . H892 . 107.4 no
H891 . C89 . H892 . 109.6 no
N92 . Yb91 . N95 . 67.2(5) yes
N92 . Yb91 . N98 . 103.2(5) yes
N95 . Yb91 . N98 . 65.8(5) yes
N92 . Yb91 . N101 . 66.5(5) yes
N95 . Yb91 . N101 . 102.0(5) yes
N98 . Yb91 . N101 . 68.4(5) yes
N92 . Yb91 . O107 . 129.4(5) yes
N95 . Yb91 . O107 . 65.3(5) yes
N98 . Yb91 . O107 . 72.2(5) yes
N101 . Yb91 . O107 . 140.3(5) yes
N92 . Yb91 . O111 . 123.8(5) yes
N95 . Yb91 . O111 . 149.7(5) yes
N98 . Yb91 . O111 . 83.9(5) yes
N101 . Yb91 . O111 . 65.1(5) yes
O107 . Yb91 . O111 . 106.2(5) yes
N92 . Yb91 . O115 . 65.2(5) yes
N95 . Yb91 . O115 . 70.1(4) yes
N98 . Yb91 . O115 . 135.2(4) yes
N101 . Yb91 . O115 . 130.0(5) yes
O107 . Yb91 . O115 . 83.0(5) yes
N92 . Yb91 . O116 . 134.8(4) yes
N95 . Yb91 . O116 . 123.2(4) yes
N98 . Yb91 . O116 . 121.4(4) yes
N101 . Yb91 . O116 . 134.3(4) yes
O107 . Yb91 . O116 . 65.5(4) yes
O111 . Yb91 . O115 . 139.7(4) yes
O111 . Yb91 . O116 . 71.6(4) yes
O115 . Yb91 . O116 . 77.4(4) yes
Yb91 . N92 . C93 . 109.9(10) yes
Yb91 . N92 . C103 . 110.2(10) yes
C93 . N92 . C103 . 110.4(15) yes
Yb91 . N92 . C112 . 105.5(11) yes
C93 . N92 . C112 . 109.3(15) yes
C103 . N92 . C112 . 111.5(14) yes
N92 . C93 . C94 . 112.6(15) yes
N92 . C93 . H932 . 108.8 no
C94 . C93 . H932 . 109.0 no
N92 . C93 . H931 . 108.4 no
C94 . C93 . H931 . 108.1 no
H932 . C93 . H931 . 109.9 no
C93 . C94 . N95 . 112.9(16) yes
C93 . C94 . H942 . 109.8 no
N95 . C94 . H942 . 109.0 no
C93 . C94 . H941 . 107.9 no
N95 . C94 . H941 . 108.2 no
H942 . C94 . H941 . 109.0 no
C94 . N95 . Yb91 . 109.0(11) yes
C94 . N95 . C96 . 108.6(14) yes
Yb91 . N95 . C96 . 112.1(10) yes
C94 . N95 . C104 . 111.0(15) yes
Yb91 . N95 . C104 . 105.6(10) yes
C96 . N95 . C104 . 110.5(14) yes
N95 . C96 . C97 . 112.2(15) yes
N95 . C96 . H962 . 108.3 no
C97 . C96 . H962 . 108.8 no
N95 . C96 . H961 . 108.8 no
C97 . C96 . H961 . 109.1 no
H962 . C96 . H961 . 109.5 no
C96 . C97 . N98 . 113.4(16) yes
C96 . C97 . H972 . 108.9 no
N98 . C97 . H972 . 108.6 no
C96 . C97 . H971 . 108.0 no
N98 . C97 . H971 . 108.3 no
H972 . C97 . H971 . 109.6 no
C89 . N98 . C97 . 111.0(14) yes
C89 . N98 . Yb91 . 108.4(11) yes
C97 . N98 . Yb91 . 112.6(11) yes
C89 . N98 . C99 . 108.1(14) yes
C97 . N98 . C99 . 108.8(15) yes
Yb91 . N98 . C99 . 107.8(11) yes
N98 . C99 . C100 . 113.9(17) yes
N98 . C99 . H991 . 108.8 no
C100 . C99 . H991 . 108.6 no
N98 . C99 . H992 . 108.0 no
C100 . C99 . H992 . 108.4 no
H991 . C99 . H992 . 109.2 no
C99 . C100 . N101 . 112.1(16) yes
C99 . C100 . H1001 . 109.9 no
N101 . C100 . H1001 . 109.4 no
C99 . C100 . H1002 . 108.0 no
N101 . C100 . H1002 . 108.0 no
H1001 . C100 . H1002 . 109.4 no
C100 . N101 . Yb91 . 110.7(12) yes
C100 . N101 . C102 . 111.9(15) yes
Yb91 . N101 . C102 . 113.7(11) yes
C100 . N101 . C108 . 106.6(14) yes
Yb91 . N101 . C108 . 103.5(10) yes
C102 . N101 . C108 . 109.9(14) yes
N101 . C102 . C103 . 114.3(16) yes
N101 . C102 . H1021 . 108.1 no
C103 . C102 . H1021 . 107.9 no
N101 . C102 . H1022 . 108.5 no
C103 . C102 . H1022 . 108.6 no
H1021 . C102 . H1022 . 109.4 no
C102 . C103 . N92 . 109.3(16) yes
C102 . C103 . H1031 . 109.0 no
N92 . C103 . H1031 . 110.4 no
C102 . C103 . H1032 . 109.7 no
N92 . C103 . H1032 . 109.4 no
H1031 . C103 . H1032 . 109.1 no
N95 . C104 . C105 . 108.0(17) yes
N95 . C104 . H1041 . 109.7 no
C105 . C104 . H1041 . 110.1 no
N95 . C104 . H1042 . 109.4 no
C105 . C104 . H1042 . 110.2 no
H1041 . C104 . H1042 . 109.4 no
C104 . C105 . O106 . 110(3) yes
C104 . C105 . O107 . 124(2) yes
O106 . C105 . O107 . 126(2) yes
C105 . O107 . Yb91 . 123.5(15) yes
N101 . C108 . C109 . 110.7(17) yes
N101 . C108 . H1082 . 109.4 no
C109 . C108 . H1082 . 108.6 no
N101 . C108 . H1081 . 109.9 no
C109 . C108 . H1081 . 108.5 no
H1082 . C108 . H1081 . 109.8 no
C108 . C109 . O110 . 116(2) yes
C108 . C109 . O111 . 118(2) yes
O110 . C109 . O111 . 126(2) yes
C109 . O111 . Yb91 . 118.9(14) yes
N92 . C112 . C113 . 116.7(18) yes
N92 . C112 . H1122 . 107.4 no
C113 . C112 . H1122 . 106.6 no
N92 . C112 . H1121 . 108.3 no
C113 . C112 . H1121 . 107.7 no
H1122 . C112 . H1121 . 110.0 no
C112 . C113 . O114 . 120(2) yes
C112 . C113 . O115 . 119(2) yes
O114 . C113 . O115 . 121(2) yes
C113 . O114 . Yb121 . 136.1(13) yes
C113 . O115 . Yb91 . 124.6(13) yes
Yb91 . O116 . H1161 . 97.5 no
Yb91 . O116 . H1162 . 52.4 no
H1161 . O116 . H1162 . 81.2 no
O114 . Yb121 . N122 . 69.7(5) yes
O114 . Yb121 . N125 . 133.6(5) yes
N122 . Yb121 . N125 . 68.8(5) yes
O114 . Yb121 . N128 . 142.9(5) yes
N122 . Yb121 . N128 . 104.2(5) yes
N125 . Yb121 . N128 . 68.5(5) yes
O114 . Yb121 . N131 . 77.3(5) yes
N122 . Yb121 . N131 . 67.5(5) yes
N125 . Yb121 . N131 . 104.9(6) yes
N128 . Yb121 . N131 . 67.2(5) yes
O114 . Yb121 . O137 . 139.1(4) yes
N122 . Yb121 . O137 . 128.8(5) yes
N125 . Yb121 . O137 . 63.1(5) yes
N128 . Yb121 . O137 . 74.1(5) yes
N131 . Yb121 . O137 . 141.0(5) yes
O114 . Yb121 . C139 . 63.3(4) yes
N122 . Yb121 . C139 . 104.2(6) yes
N125 . Yb121 . C139 . 148.3(5) yes
N128 . Yb121 . C139 . 84.4(5) yes
N131 . Yb121 . C139 . 47.1(5) yes
O114 . Yb121 . O141 . 72.9(4) yes
N122 . Yb121 . O141 . 122.6(5) yes
N125 . Yb121 . O141 . 150.2(5) yes
N128 . Yb121 . O141 . 81.7(5) yes
N131 . Yb121 . O141 . 62.8(5) yes
O114 . Yb121 . O145 . 73.3(4) yes
N122 . Yb121 . O145 . 66.1(5) yes
N125 . Yb121 . O145 . 71.5(5) yes
N128 . Yb121 . O145 . 139.5(5) yes
N131 . Yb121 . O145 . 131.2(5) yes
O114 . Yb121 . O146 . 76.6(4) yes
N122 . Yb121 . O146 . 134.7(5) yes
N125 . Yb121 . O146 . 121.6(5) yes
N128 . Yb121 . O146 . 120.9(5) yes
N131 . Yb121 . O146 . 132.8(5) yes
O137 . Yb121 . C139 . 125.9(6) yes
O137 . Yb121 . O141 . 108.0(5) yes
C139 . Yb121 . O141 . 18.4(5) yes
O137 . Yb121 . O145 . 82.5(5) yes
C139 . Yb121 . O145 . 135.7(4) yes
O141 . Yb121 . O145 . 137.7(4) yes
O137 . Yb121 . O146 . 65.7(4) yes
C139 . Yb121 . O146 . 85.9(5) yes
O141 . Yb121 . O146 . 72.2(4) yes
O145 . Yb121 . O146 . 75.9(4) yes
Yb121 . N122 . C123 . 110.1(11) yes
Yb121 . N122 . C133 . 108.8(11) yes
C123 . N122 . C133 . 110.3(14) yes
Yb121 . N122 . C142 . 108.3(10) yes
C123 . N122 . C142 . 110.9(14) yes
C133 . N122 . C142 . 108.3(15) yes
N122 . C123 . C124 . 111.8(16) yes
N122 . C123 . H1232 . 109.2 no
C124 . C123 . H1232 . 109.5 no
N122 . C123 . H1231 . 109.1 no
C124 . C123 . H1231 . 108.1 no
H1232 . C123 . H1231 . 109.1 no
C123 . C124 . N125 . 117.6(18) yes
C123 . C124 . H1242 . 106.9 no
N125 . C124 . H1242 . 106.9 no
C123 . C124 . H1241 . 107.9 no
N125 . C124 . H1241 . 107.5 no
H1242 . C124 . H1241 . 109.9 no
C124 . N125 . Yb121 . 108.9(12) yes
C124 . N125 . C126 . 106.3(16) yes
Yb121 . N125 . C126 . 112.3(11) yes
C124 . N125 . C134 . 112.9(17) yes
Yb121 . N125 . C134 . 106.1(11) yes
C126 . N125 . C134 . 110.5(16) yes
N125 . C126 . C127 . 114.3(16) yes
N125 . C126 . H1261 . 108.3 no
C127 . C126 . H1261 . 108.6 no
N125 . C126 . H1262 . 108.2 no
C127 . C126 . H1262 . 107.9 no
H1261 . C126 . H1262 . 109.4 no
C126 . C127 . N128 . 113.8(16) yes
C126 . C127 . H1271 . 108.3 no
N128 . C127 . H1271 . 108.8 no
C126 . C127 . H1272 . 108.0 no
N128 . C127 . H1272 . 108.4 no
H1271 . C127 . H1272 . 109.4 no
C127 . N128 . C59 2_566 110.5(15) yes
C127 . N128 . Yb121 . 108.4(10) yes
C59 2_566 N128 . Yb121 . 106.3(10) yes
C127 . N128 . C129 . 108.0(15) yes
C59 2_566 N128 . C129 . 113.5(16) yes
Yb121 . N128 . C129 . 110.2(12) yes
N128 . C129 . C130 . 111.1(17) yes
N128 . C129 . H1291 . 109.1 no
C130 . C129 . H1291 . 109.4 no
N128 . C129 . H1292 . 108.9 no
C130 . C129 . H1292 . 108.7 no
H1291 . C129 . H1292 . 109.7 no
C129 . C130 . N131 . 113.2(17) yes
C129 . C130 . H1301 . 109.0 no
N131 . C130 . H1301 . 108.9 no
C129 . C130 . H1302 . 108.0 no
N131 . C130 . H1302 . 108.2 no
H1301 . C130 . H1302 . 109.5 no
C130 . N131 . Yb121 . 109.6(12) yes
C130 . N131 . C132 . 110.3(16) yes
Yb121 . N131 . C132 . 113.9(12) yes
C130 . N131 . C138 . 107.4(16) yes
Yb121 . N131 . C138 . 106.1(11) yes
C132 . N131 . C138 . 109.2(17) yes
N131 . C132 . C133 . 113.2(17) yes
N131 . C132 . H1321 . 108.8 no
C133 . C132 . H1321 . 108.8 no
N131 . C132 . H1322 . 108.2 no
C133 . C132 . H1322 . 108.5 no
H1321 . C132 . H1322 . 109.4 no
C132 . C133 . N122 . 113.5(17) yes
C132 . C133 . H1331 . 108.2 no
N122 . C133 . H1331 . 108.7 no
C132 . C133 . H1332 . 108.2 no
N122 . C133 . H1332 . 108.5 no
H1331 . C133 . H1332 . 109.6 no
N125 . C134 . C135 . 114.0(18) yes
N125 . C134 . H1341 . 108.3 no
C135 . C134 . H1341 . 109.0 no
N125 . C134 . H1342 . 107.7 no
C135 . C134 . H1342 . 107.7 no
H1341 . C134 . H1342 . 110.1 no
C134 . C135 . O136 . 121(2) yes
C134 . C135 . O137 . 117(2) yes
O136 . C135 . O137 . 122(2) yes
C135 . O137 . Yb121 . 124.8(15) yes
N131 . C138 . C139 . 107.2(18) yes
N131 . C138 . H1381 . 109.6 no
C139 . C138 . H1381 . 110.2 no
N131 . C138 . H1382 . 110.0 no
C139 . C138 . H1382 . 110.0 no
H1381 . C138 . H1382 . 109.8 no
C138 . C139 . Yb121 . 82.5(13) yes
C138 . C139 . O140 . 114(3) yes
Yb121 . C139 . O140 . 159.5(17) yes
C138 . C139 . O141 . 120(2) yes
Yb121 . C139 . O141 . 38.4(11) yes
O140 . C139 . O141 . 125(2) yes
C139 . O141 . Yb121 . 123.2(15) yes
N122 . C142 . C143 . 111.6(17) yes
N122 . C142 . H1422 . 116.1 no
C143 . C142 . H1422 . 122.5 no
N122 . C142 . H1423 . 104.5 no
C143 . C142 . H1423 . 87.1 no
H1422 . C142 . H1423 . 109.3 no
C142 . C143 . O144 . 113(2) yes
C142 . C143 . O145 . 124(2) yes
O144 . C143 . O145 . 123(2) yes
C143 . O144 . Yb151 . 144.2(14) yes
C143 . O145 . Yb121 . 120.0(15) yes
Yb121 . O146 . H1461 . 53.3 no
Yb121 . O146 . H1462 . 56.6 no
H1461 . O146 . H1462 . 90.7 no
O144 . Yb151 . N152 . 143.9(5) yes
O144 . Yb151 . N155 . 132.4(4) yes
N152 . Yb151 . N155 . 67.8(5) yes
O144 . Yb151 . N158 . 70.9(5) yes
N152 . Yb151 . N158 . 103.3(5) yes
N155 . Yb151 . N158 . 66.1(4) yes
O144 . Yb151 . N161 . 78.1(5) yes
N152 . Yb151 . N161 . 67.2(5) yes
N155 . Yb151 . N161 . 102.9(4) yes
N158 . Yb151 . N161 . 67.9(5) yes
O144 . Yb151 . O171 . 73.3(4) yes
N152 . Yb151 . O171 . 138.4(5) yes
N155 . Yb151 . O171 . 71.3(4) yes
N158 . Yb151 . O171 . 65.5(5) yes
N161 . Yb151 . O171 . 131.1(5) yes
O144 . Yb151 . O175 . 76.4(4) yes
N152 . Yb151 . O175 . 79.2(4) yes
N155 . Yb151 . O175 . 147.0(4) yes
N158 . Yb151 . O175 . 125.1(6) yes
N161 . Yb151 . O175 . 62.9(5) yes
O144 . Yb151 . O176 . 73.3(4) yes
N152 . Yb151 . O176 . 123.0(5) yes
N155 . Yb151 . O176 . 126.0(4) yes
N158 . Yb151 . O176 . 133.5(5) yes
N161 . Yb151 . O176 . 130.8(5) yes
O144 . Yb151 . O167 . 140.6(9) yes
N152 . Yb151 . O167 . 70.9(11) yes
N155 . Yb151 . O167 . 66.27(9) yes
N158 . Yb151 . O167 . 130.2(6) yes
N161 . Yb151 . O167 . 137.5(11) yes
O171 . Yb151 . O175 . 141.2(4) yes
O171 . Yb151 . O176 . 76.6(5) yes
O175 . Yb151 . O176 . 71.9(4) yes
O171 . Yb151 . O167 . 86.1(11) yes
O175 . Yb151 . O167 . 103.0(7) yes
O176 . Yb151 . O167 . 69.4(7) yes
O144 . Yb151 . N152 . 143.9(5) yes
O144 . Yb151 . N155 . 132.4(4) yes
N152 . Yb151 . N155 . 67.8(5) yes
O144 . Yb151 . N158 . 70.9(5) yes
N152 . Yb151 . N158 . 103.3(5) yes
N155 . Yb151 . N158 . 66.1(4) yes
O144 . Yb151 . N161 . 78.1(5) yes
N152 . Yb151 . N161 . 67.2(5) yes
N155 . Yb151 . N161 . 102.9(4) yes
N158 . Yb151 . N161 . 67.9(5) yes
O144 . Yb151 . O171 . 73.3(4) yes
N152 . Yb151 . O171 . 138.4(5) yes
N155 . Yb151 . O171 . 71.3(4) yes
N158 . Yb151 . O171 . 65.5(5) yes
N161 . Yb151 . O171 . 131.1(5) yes
O144 . Yb151 . O175 . 76.4(4) yes
N152 . Yb151 . O175 . 79.2(4) yes
N155 . Yb151 . O175 . 147.0(4) yes
N158 . Yb151 . O175 . 125.1(6) yes
N161 . Yb151 . O175 . 62.9(5) yes
O144 . Yb151 . O176 . 73.3(4) yes
N152 . Yb151 . O176 . 123.0(5) yes
N155 . Yb151 . O176 . 126.0(4) yes
N158 . Yb151 . O176 . 133.5(5) yes
N161 . Yb151 . O176 . 130.8(5) yes
O144 . Yb151 . O667 . 135.6(15) yes
N152 . Yb151 . O667 . 77.0(18) yes
N155 . Yb151 . O667 . 66.27(10) yes
N158 . Yb151 . O667 . 127.8(9) yes
N161 . Yb151 . O667 . 143.8(18) yes
O171 . Yb151 . O175 . 141.2(4) yes
O171 . Yb151 . O176 . 76.6(5) yes
O175 . Yb151 . O176 . 71.9(4) yes
O171 . Yb151 . O667 . 80.1(18) yes
O175 . Yb151 . O667 . 106.5(11) yes
O176 . Yb151 . O667 . 66.3(9) yes
Yb151 . N152 . C153 . 110.9(12) yes
Yb151 . N152 . C163 . 106.7(12) yes
C153 . N152 . C163 . 104.5(16) yes
Yb151 . N152 . C177 . 110.9(11) yes
C153 . N152 . C177 . 108.2(15) yes
C163 . N152 . C177 . 115.4(15) yes
N152 . C153 . C154 . 114.1(16) yes
N152 . C153 . H1531 . 122.8 no
C154 . C153 . H1531 . 123.1 no
C153 . C154 . N155 . 114.5(17) yes
C153 . C154 . H1541 . 108.0 no
N155 . C154 . H1541 . 107.6 no
C153 . C154 . H1542 . 109.0 no
N155 . C154 . H1542 . 108.5 no
H1541 . C154 . H1542 . 109.1 no
C154 . N155 . Yb151 . 112.5(10) yes
C154 . N155 . C156 . 108.1(13) yes
Yb151 . N155 . C156 . 110.9(9) yes
C154 . N155 . C164 . 107.6(13) yes
Yb151 . N155 . C164 . 104.93(10) yes
C156 . N155 . C164 . 112.8(15) yes
C154 . N155 . Yb151 . 112.5(10) yes
C154 . N155 . C156 . 108.1(13) yes
Yb151 . N155 . C156 . 110.9(9) yes
C154 . N155 . C664 . 113.4(16) yes
Yb151 . N155 . C664 . 104.92(10) yes
C156 . N155 . C664 . 107.0(18) yes
N155 . C156 . C157 . 112.7(16) yes
N155 . C156 . H1561 . 108.2 no
C157 . C156 . H1561 . 108.6 no
N155 . C156 . H1562 . 108.5 no
C157 . C156 . H1562 . 109.0 no
H1561 . C156 . H1562 . 109.7 no
C156 . C157 . N158 . 109.4(18) yes
C156 . C157 . H1571 . 109.9 no
N158 . C157 . H1571 . 109.9 no
C156 . C157 . H1572 . 109.3 no
N158 . C157 . H1572 . 109.1 no
H1571 . C157 . H1572 . 109.2 no
C157 . N158 . Yb151 . 114.2(12) yes
C157 . N158 . C159 . 107.7(17) yes
Yb151 . N158 . C159 . 109.8(12) yes
C157 . N158 . C168 . 108.5(17) yes
Yb151 . N158 . C168 . 109.0(13) yes
C159 . N158 . C168 . 107.3(17) yes
N158 . C159 . C160 . 113.4(19) yes
N158 . C159 . H1591 . 108.9 no
C160 . C159 . H1591 . 108.9 no
N158 . C159 . H1592 . 108.1 no
C160 . C159 . H1592 . 108.1 no
H1591 . C159 . H1592 . 109.4 no
C159 . C160 . N161 . 113.5(18) yes
C159 . C160 . H1602 . 108.6 no
N161 . C160 . H1602 . 108.3 no
C159 . C160 . H1601 . 108.7 no
N161 . C160 . H1601 . 108.3 no
H1602 . C160 . H1601 . 109.3 no
C160 . N161 . Yb151 . 112.1(12) yes
C160 . N161 . C162 . 110.1(15) yes
Yb151 . N161 . C162 . 110.8(12) yes
C160 . N161 . C172 . 109.9(16) yes
Yb151 . N161 . C172 . 104.4(11) yes
C162 . N161 . C172 . 109.3(16) yes
N161 . C162 . C163 . 111.3(18) yes
N161 . C162 . H1622 . 108.7 no
C163 . C162 . H1622 . 109.0 no
N161 . C162 . H1621 . 108.8 no
C163 . C162 . H1621 . 108.9 no
H1622 . C162 . H1621 . 110.1 no
N152 . C163 . C162 . 111.2(19) yes
N152 . C163 . H1632 . 109.1 no
C162 . C163 . H1632 . 109.3 no
N152 . C163 . H1631 . 109.4 no
C162 . C163 . H1631 . 109.0 no
H1632 . C163 . H1631 . 108.8 no
N158 . C168 . C169 . 116(2) yes
N158 . C168 . H1682 . 107.7 no
C169 . C168 . H1682 . 108.1 no
N158 . C168 . H1681 . 107.6 no
C169 . C168 . H1681 . 107.8 no
H1682 . C168 . H1681 . 109.8 no
C168 . C169 . O170 . 118(2) yes
C168 . C169 . O171 . 117(2) yes
O170 . C169 . O171 . 125(2) yes
C169 . O171 . Yb151 . 123.2(16) yes
N161 . C172 . C173 . 112.0(18) yes
N161 . C172 . H1721 . 108.2 no
C173 . C172 . H1721 . 108.7 no
N161 . C172 . H1722 . 109.3 no
C173 . C172 . H1722 . 109.0 no
H1721 . C172 . H1722 . 109.8 no
C172 . C173 . O174 . 119(2) yes
C172 . C173 . O175 . 117(2) yes
O174 . C173 . O175 . 124(2) yes
C173 . O175 . Yb151 . 120.1(13) yes
Yb151 . O176 . H1761 . 100.4 no
Yb151 . O176 . H1762 . 53.5 no
H1761 . O176 . H1762 . 91.4 no
N152 . C177 . C178 . 115.1(16) yes
N152 . C177 . H1771 . 107.9 no
C178 . C177 . H1771 . 107.7 no
N152 . C177 . H1772 . 108.0 no
C178 . C177 . H1772 . 108.1 no
H1771 . C177 . H1772 . 109.9 no
C177 . C178 . C179 . 113.8(16) yes
C177 . C178 . H1781 . 108.2 no
C179 . C178 . H1781 . 107.6 no
C177 . C178 . H1782 . 108.5 no
C179 . C178 . H1782 . 108.9 no
H1781 . C178 . H1782 . 109.8 no
C178 . C179 . N2 . 114.3(15) yes
C178 . C179 . H1791 . 108.8 no
N2 . C179 . H1791 . 108.4 no
C178 . C179 . H1792 . 107.8 no
N2 . C179 . H1792 . 108.0 no
H1791 . C179 . H1792 . 109.5 no
N155 . C664 . C665 . 111.31(10) yes
N155 . C664 . H6641 . 109.1 no
C665 . C664 . H6641 . 108.9 no
N155 . C664 . H6642 . 108.6 no
C665 . C664 . H6642 . 109.3 no
H6641 . C664 . H6642 . 109.5 no
N155 . C164 . C165 . 111.31(10) yes
N155 . C164 . H1641 . 109.1 no
C165 . C164 . H1641 . 109.0 no
N155 . C164 . H1642 . 109.0 no
C165 . C164 . H1642 . 108.9 no
H1641 . C164 . H1642 . 109.5 no
C664 . C665 . O666 . 126.20(10) yes
C664 . C665 . O667 . 128.22(10) yes
O666 . C665 . O667 . 105.48(10) yes
C164 . C165 . O166 . 126.21(9) yes
C164 . C165 . O167 . 128.22(9) yes
O166 . C165 . O167 . 105.51(9) yes
C165 . O167 . Yb151 . 115.02(10) yes
C665 . O667 . Yb151 . 115.02(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Yb1 . N2 . 2.690(13) yes
Yb1 . N5 . 2.681(14) yes
Yb1 . N8 . 2.663(14) yes
Yb1 . N11 . 2.728(14) yes
Yb1 . O17 . 2.368(13) yes
Yb1 . C18 . 3.387(19) yes
Yb1 . O21 . 2.315(13) yes
Yb1 . O25 . 2.397(12) yes
Yb1 . O26 . 2.497(11) yes
Yb1 . O84 . 2.463(12) yes
N2 . C3 . 1.44(2) yes
N2 . C13 . 1.53(2) yes
N2 . C179 . 1.48(2) yes
C3 . C4 . 1.56(3) yes
C3 . H31 . 0.926 no
C4 . N5 . 1.51(2) yes
C4 . H42 . 0.975 no
C4 . H41 . 0.971 no
N5 . C6 . 1.44(2) yes
N5 . C14 . 1.42(2) yes
C6 . C7 . 1.51(2) yes
C6 . H62 . 0.972 no
C6 . H61 . 0.964 no
C7 . N8 . 1.47(2) yes
C7 . H71 . 0.925 no
N8 . C9 . 1.48(2) yes
N8 . C22 . 1.44(2) yes
C9 . C10 . 1.47(3) yes
C9 . H91 . 0.964 no
C9 . H92 . 0.970 no
C10 . N11 . 1.48(2) yes
C10 . H101 . 0.968 no
C10 . H102 . 0.968 no
N11 . C12 . 1.44(2) yes
N11 . C18 . 1.47(2) yes
C12 . C13 . 1.51(2) yes
C12 . H121 . 0.922 no
C13 . H131 . 0.967 no
C13 . H132 . 0.969 no
C14 . C15 . 1.58(3) yes
C14 . H141 . 0.968 no
C14 . H142 . 0.965 no
C15 . O16 . 1.22(2) yes
C15 . O17 . 1.29(3) yes
C18 . C19 . 1.52(3) yes
C18 . H181 . 0.965 no
C18 . H182 . 0.966 no
C19 . O20 . 1.20(3) yes
C19 . O21 . 1.33(3) yes
C22 . C23 . 1.48(3) yes
C22 . H221 . 0.965 no
C22 . H222 . 0.967 no
C23 . O24 . 1.22(2) yes
C23 . O25 . 1.27(2) yes
O24 . Yb31 . 2.429(15) yes
O26 . H261 . 0.950 no
O26 . H262 . 0.950 no
Yb31 . N32 . 2.779(14) yes
Yb31 . N35 . 2.664(14) yes
Yb31 . N38 . 2.656(14) yes
Yb31 . N41 . 2.689(14) yes
Yb31 . O47 . 2.433(11) yes
Yb31 . O51 . 2.338(13) yes
Yb31 . O55 . 2.377(13) yes
Yb31 . O56 . 2.523(11) yes
N32 . C33 . 1.48(2) yes
N32 . C43 . 1.48(2) yes
N32 . C57 . 1.45(2) yes
C33 . C34 . 1.50(2) yes
C33 . H332 . 0.968 no
C33 . H331 . 0.970 no
C34 . N35 . 1.50(2) yes
C34 . H342 . 0.965 no
C34 . H341 . 0.971 no
N35 . C36 . 1.46(2) yes
N35 . C44 . 1.41(2) yes
C36 . C37 . 1.47(2) yes
C36 . H362 . 0.967 no
C36 . H361 . 0.967 no
C37 . N38 . 1.56(2) yes
C37 . H372 . 0.970 no
C37 . H371 . 0.968 no
N38 . C39 . 1.44(2) yes
N38 . C52 . 1.44(2) yes
C39 . C40 . 1.50(3) yes
C39 . H391 . 0.969 no
C39 . H392 . 0.968 no
C40 . N41 . 1.49(2) yes
C40 . H401 . 0.967 no
C40 . H402 . 0.968 no
N41 . C42 . 1.46(2) yes
N41 . C48 . 1.50(2) yes
C42 . C43 . 1.44(3) yes
C42 . H421 . 0.970 no
C42 . H422 . 0.971 no
C43 . H431 . 0.965 no
C43 . H432 . 0.964 no
C44 . C45 . 1.45(3) yes
C44 . H441 . 0.962 no
C44 . H442 . 0.964 no
C45 . O46 . 1.30(2) yes
C45 . O47 . 1.27(2) yes
O46 . Yb61 . 2.404(13) yes
C48 . C49 . 1.56(3) yes
C48 . H481 . 0.965 no
C48 . H482 . 0.968 no
C49 . O50 . 1.16(2) yes
C49 . O51 . 1.31(2) yes
C52 . C53 . 1.48(3) yes
C52 . H522 . 0.965 no
C52 . H521 . 0.960 no
C53 . O54 . 1.26(2) yes
C53 . O55 . 1.24(2) yes
O56 . H561 . 0.950 no
O56 . H562 . 0.950 no
C57 . C58 . 1.57(2) yes
C57 . H572 . 0.966 no
C57 . H571 . 0.965 no
C58 . C59 . 1.47(2) yes
C58 . H582 . 0.967 no
C58 . H581 . 0.972 no
C59 . N128 2_566 1.46(2) yes
C59 . H592 . 0.966 no
C59 . H591 . 0.968 no
Yb61 . N62 . 2.786(14) yes
Yb61 . N65 . 2.705(5) yes
Yb61 . N68 . 2.673(14) yes
Yb61 . N71 . 2.662(14) yes
Yb61 . O77 . 2.355(7) yes
Yb61 . O81 . 2.322(15) yes
Yb61 . O85 . 2.395(11) yes
Yb61 . O86 . 2.501(11) yes
Yb61 . N62 . 2.786(14) yes
Yb61 . N65 . 2.705(5) yes
Yb61 . N68 . 2.673(14) yes
Yb61 . N71 . 2.662(14) yes
Yb61 . O577 . 2.357(8) yes
Yb61 . O81 . 2.322(15) yes
Yb61 . O85 . 2.395(11) yes
Yb61 . O86 . 2.501(11) yes
N62 . C63 . 1.47(2) yes
N62 . C73 . 1.52(2) yes
N62 . C87 . 1.50(2) yes
C63 . C64 . 1.55(3) yes
C63 . H631 . 0.965 no
C63 . H632 . 0.967 no
C64 . N65 . 1.45(2) yes
C64 . H641 . 0.967 no
C64 . H642 . 0.965 no
N65 . C66 . 1.47(2) yes
N65 . C74 . 1.445(8) yes
N65 . C66 . 1.47(2) yes
N65 . C574 . 1.446(8) yes
C66 . C67 . 1.52(2) yes
C66 . H661 . 0.968 no
C66 . H662 . 0.967 no
C67 . N68 . 1.47(2) yes
C67 . H671 . 0.972 no
C67 . H672 . 0.969 no
N68 . C69 . 1.51(2) yes
N68 . C78 . 1.44(2) yes
C69 . C70 . 1.46(2) yes
C69 . H691 . 0.974 no
C69 . H692 . 0.970 no
C70 . N71 . 1.49(2) yes
C70 . H702 . 0.968 no
C70 . H701 . 0.961 no
N71 . C72 . 1.46(2) yes
N71 . C82 . 1.46(2) yes
C72 . C73 . 1.42(2) yes
C72 . H722 . 0.971 no
C72 . H721 . 0.965 no
C73 . H732 . 0.966 no
C73 . H731 . 0.962 no
C74 . C75 . 1.608(7) yes
C74 . H742 . 0.970 no
C74 . H741 . 0.970 no
C75 . O76 . 1.315(9) yes
C75 . O77 . 1.222(7) yes
C574 . C575 . 1.606(8) yes
C574 . H5741 . 0.971 no
C574 . H5742 . 0.970 no
C575 . O576 . 1.319(10) yes
C575 . O577 . 1.222(7) yes
C78 . C79 . 1.48(3) yes
C78 . H781 . 0.967 no
C78 . H782 . 0.964 no
C79 . O80 . 1.28(3) yes
C79 . O81 . 1.28(3) yes
C82 . C83 . 1.54(2) yes
C82 . H822 . 0.967 no
C82 . H821 . 0.963 no
C83 . O84 . 1.23(2) yes
C83 . O85 . 1.25(2) yes
O86 . H861 . 0.950 no
O86 . H862 . 0.950 no
C87 . C88 . 1.45(2) yes
C87 . H872 . 0.964 no
C87 . H871 . 0.959 no
C88 . C89 . 1.49(2) yes
C88 . H882 . 0.968 no
C88 . H881 . 0.968 no
C89 . N98 . 1.54(2) yes
C89 . H891 . 0.972 no
C89 . H892 . 0.969 no
Yb91 . N92 . 2.704(14) yes
Yb91 . N95 . 2.721(13) yes
Yb91 . N98 . 2.696(14) yes
Yb91 . N101 . 2.644(15) yes
Yb91 . O107 . 2.374(16) yes
Yb91 . O111 . 2.379(13) yes
Yb91 . O115 . 2.362(12) yes
Yb91 . O116 . 2.483(12) yes
N92 . C93 . 1.47(2) yes
N92 . C103 . 1.49(2) yes
N92 . C112 . 1.47(2) yes
C93 . C94 . 1.49(3) yes
C93 . H932 . 0.964 no
C93 . H931 . 0.967 no
C94 . N95 . 1.48(2) yes
C94 . H942 . 0.968 no
C94 . H941 . 0.968 no
N95 . C96 . 1.50(2) yes
N95 . C104 . 1.49(2) yes
C96 . C97 . 1.50(2) yes
C96 . H962 . 0.970 no
C96 . H961 . 0.969 no
C97 . N98 . 1.44(2) yes
C97 . H972 . 0.966 no
C97 . H971 . 0.961 no
N98 . C99 . 1.49(2) yes
C99 . C100 . 1.52(3) yes
C99 . H991 . 0.973 no
C99 . H992 . 0.970 no
C100 . N101 . 1.43(2) yes
C100 . H1001 . 0.974 no
C100 . H1002 . 0.971 no
N101 . C102 . 1.47(2) yes
N101 . C108 . 1.54(2) yes
C102 . C103 . 1.50(2) yes
C102 . H1021 . 0.969 no
C102 . H1022 . 0.971 no
C103 . H1031 . 0.967 no
C103 . H1032 . 0.968 no
C104 . C105 . 1.52(3) yes
C104 . H1041 . 0.967 no
C104 . H1042 . 0.973 no
C105 . O106 . 1.32(3) yes
C105 . O107 . 1.20(3) yes
C108 . C109 . 1.54(3) yes
C108 . H1082 . 0.973 no
C108 . H1081 . 0.967 no
C109 . O110 . 1.25(3) yes
C109 . O111 . 1.28(3) yes
C112 . C113 . 1.44(3) yes
C112 . H1122 . 0.969 no
C112 . H1121 . 0.969 no
C113 . O114 . 1.25(2) yes
C113 . O115 . 1.29(2) yes
O114 . Yb121 . 2.486(14) yes
O116 . H1161 . 0.950 no
O116 . H1162 . 0.950 no
Yb121 . N122 . 2.676(14) yes
Yb121 . N125 . 2.660(16) yes
Yb121 . N128 . 2.694(13) yes
Yb121 . N131 . 2.674(15) yes
Yb121 . O137 . 2.426(14) yes
Yb121 . C139 . 3.27(3) yes
Yb121 . O141 . 2.425(15) yes
Yb121 . O145 . 2.408(13) yes
Yb121 . O146 . 2.476(12) yes
N122 . C123 . 1.49(2) yes
N122 . C133 . 1.51(2) yes
N122 . C142 . 1.45(2) yes
C123 . C124 . 1.47(3) yes
C123 . H1232 . 0.975 no
C123 . H1231 . 0.972 no
C124 . N125 . 1.49(2) yes
C124 . H1242 . 0.972 no
C124 . H1241 . 0.969 no
N125 . C126 . 1.51(3) yes
N125 . C134 . 1.43(2) yes
C126 . C127 . 1.46(3) yes
C126 . H1261 . 0.971 no
C126 . H1262 . 0.970 no
C127 . N128 . 1.54(2) yes
C127 . H1271 . 0.969 no
C127 . H1272 . 0.964 no
N128 . C129 . 1.44(2) yes
C129 . C130 . 1.50(3) yes
C129 . H1291 . 0.966 no
C129 . H1292 . 0.973 no
C130 . N131 . 1.48(2) yes
C130 . H1301 . 0.969 no
C130 . H1302 . 0.969 no
N131 . C132 . 1.45(2) yes
N131 . C138 . 1.51(2) yes
C132 . C133 . 1.51(3) yes
C132 . H1321 . 0.967 no
C132 . H1322 . 0.972 no
C133 . H1331 . 0.974 no
C133 . H1332 . 0.972 no
C134 . C135 . 1.45(3) yes
C134 . H1341 . 0.967 no
C134 . H1342 . 0.966 no
C135 . O136 . 1.25(3) yes
C135 . O137 . 1.24(2) yes
C138 . C139 . 1.52(3) yes
C138 . H1381 . 0.971 no
C138 . H1382 . 0.967 no
C139 . O140 . 1.26(3) yes
C139 . O141 . 1.23(3) yes
C142 . C143 . 1.51(3) yes
C142 . H1422 . 0.964 no
C142 . H1423 . 0.959 no
C143 . O144 . 1.33(2) yes
C143 . O145 . 1.26(2) yes
O144 . Yb151 . 2.413(14) yes
O146 . H1461 . 0.950 no
O146 . H1462 . 0.950 no
Yb151 . N152 . 2.744(16) yes
Yb151 . N155 . 2.727(5) yes
Yb151 . N158 . 2.620(17) yes
Yb151 . N161 . 2.673(16) yes
Yb151 . O171 . 2.440(15) yes
Yb151 . O175 . 2.418(13) yes
Yb151 . O176 . 2.448(13) yes
Yb151 . O167 . 2.376(7) yes
Yb151 . N152 . 2.744(16) yes
Yb151 . N155 . 2.727(5) yes
Yb151 . N158 . 2.620(17) yes
Yb151 . N161 . 2.673(16) yes
Yb151 . O171 . 2.440(15) yes
Yb151 . O175 . 2.418(13) yes
Yb151 . O176 . 2.448(13) yes
Yb151 . O667 . 2.376(8) yes
N152 . C153 . 1.48(2) yes
N152 . C163 . 1.49(3) yes
N152 . C177 . 1.47(2) yes
C153 . C154 . 1.57(3) yes
C153 . H1531 . 0.925 no
C154 . N155 . 1.50(2) yes
C154 . H1541 . 0.969 no
C154 . H1542 . 0.970 no
N155 . C156 . 1.46(2) yes
N155 . C164 . 1.429(8) yes
N155 . C156 . 1.46(2) yes
N155 . C664 . 1.429(9) yes
C156 . C157 . 1.51(3) yes
C156 . H1561 . 0.971 no
C156 . H1562 . 0.963 no
C157 . N158 . 1.50(2) yes
C157 . H1571 . 0.967 no
C157 . H1572 . 0.970 no
N158 . C159 . 1.50(3) yes
N158 . C168 . 1.40(3) yes
C159 . C160 . 1.48(3) yes
C159 . H1591 . 0.969 no
C159 . H1592 . 0.975 no
C160 . N161 . 1.49(2) yes
C160 . H1602 . 0.969 no
C160 . H1601 . 0.971 no
N161 . C162 . 1.50(2) yes
N161 . C172 . 1.43(2) yes
C162 . C163 . 1.48(3) yes
C162 . H1622 . 0.973 no
C162 . H1621 . 0.972 no
C163 . H1632 . 0.972 no
C163 . H1631 . 0.971 no
C168 . C169 . 1.55(3) yes
C168 . H1682 . 0.971 no
C168 . H1681 . 0.969 no
C169 . O170 . 1.26(3) yes
C169 . O171 . 1.22(3) yes
C172 . C173 . 1.51(3) yes
C172 . H1721 . 0.966 no
C172 . H1722 . 0.971 no
C173 . O174 . 1.23(2) yes
C173 . O175 . 1.29(2) yes
O176 . H1761 . 0.950 no
O176 . H1762 . 0.950 no
C177 . C178 . 1.51(2) yes
C177 . H1771 . 0.963 no
C177 . H1772 . 0.973 no
C178 . C179 . 1.49(2) yes
C178 . H1781 . 0.967 no
C178 . H1782 . 0.966 no
C179 . H1791 . 0.973 no
C179 . H1792 . 0.968 no
C664 . C665 . 1.358(9) yes
C664 . H6641 . 0.970 no
C664 . H6642 . 0.970 no
C164 . C165 . 1.357(8) yes
C164 . H1641 . 0.970 no
C164 . H1642 . 0.969 no
C665 . O666 . 1.314(10) yes
C665 . O667 . 1.365(7) yes
C165 . O166 . 1.314(9) yes
C165 . O167 . 1.366(7) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C4 . H41 . O110 . 166 0.97 2.46 3.41(3) yes
C10 . H102 . C23 . 124 0.97 2.47 3.12(3) yes
C13 . H131 . C19 . 122 0.97 2.55 3.17(3) yes
C36 . H362 . O20 4_546 166 0.97 2.53 3.47(3) yes
C39 . H392 . O20 4_546 157 0.97 2.54 3.45(3) yes
C40 . H402 . C53 . 124 0.97 2.48 3.13(3) yes
C43 . H432 . C49 . 124 0.96 2.45 3.09(3) yes
C59 . H592 . O141 2_566 130 0.97 2.50 3.21(3) yes
C63 . H631 . C75 . 122 0.97 2.43 3.05(3) yes
C66 . H661 . C79 . 126 0.97 2.47 3.14(3) yes
C74 . H5741 . O136 2_566 151 1.09 2.49 3.49(3) yes
C574 . H5741 . O136 2_566 150 0.97 2.49 3.36(3) yes
C87 . H872 . O85 . 127 0.96 2.53 3.20(3) yes
C89 . H891 . O16 . 154 0.97 2.53 3.43(3) yes
C94 . H942 . C113 . 123 0.97 2.47 3.11(3) yes
C97 . H972 . C105 . 121 0.97 2.46 3.07(3) yes
C100 . H1001 . O16 . 167 0.97 2.52 3.48(3) yes
C124 . H1242 . C143 . 122 0.97 2.55 3.18(3) yes
C127 . H1271 . C135 . 120 0.97 2.55 3.15(3) yes
C142 . H1423 . O114 . 131 0.96 2.23 2.94(3) yes
C156 . H1562 . C169 . 123 0.96 2.56 3.19(3) yes
C179 . H1791 . O21 . 122 0.97 2.59 3.21(3) yes
O176 . H1761 . C143 . 148 0.95 2.36 3.20(3) yes
O176 . H1761 . O145 . 179 0.95 1.80 2.75(3) yes
O176 . H1762 . O175 . 179 0.95 1.91 2.86(3) yes
O116 . H1161 . C173 . 148 0.95 2.41 3.26(3) yes
O116 . H1161 . O175 . 179 0.95 1.83 2.78(3) yes
O116 . H1162 . O111 . 179 0.95 1.90 2.85(3) yes
O146 . H1461 . O141 . 180 0.95 1.94 2.89(3) yes
O146 . H1462 . O137 . 179 0.95 1.71 2.66(3) yes
O56 . H561 . O51 . 180 0.95 1.84 2.79(3) yes
O56 . H562 . C23 . 148 0.95 2.38 3.22(3) yes
O56 . H562 . O25 . 180 0.95 1.86 2.81(3) yes
O86 . H861 . C45 . 149 0.95 2.42 3.27(3) yes
O86 . H861 . O47 . 180 0.95 1.91 2.86(3) yes
O86 . H862 . O77 . 180 0.95 1.90 2.85(3) yes
O86 . H862 . O577 . 174 0.95 1.81 2.76(3) yes
O26 . H261 . O17 . 179 0.95 1.89 2.84(3) yes
O26 . H262 . O21 . 179 0.95 1.80 2.75(3) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.001 0.006 7820 1923 ' '
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 1 2 x .
5 0 7 x .
-5 3 1 x .
7 0 1 x .
