#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:05:58 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247623.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_7247623
loop_
_publ_author_name
'Wood, Oskar G.'
'Jones, Leanne'
'Hawes, Chris S.'
_publ_section_title
;
 Supporting coordination through hydrogen bonding in lanthanide complexes
 of 7-azaindole-N-oxide
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              6371
_journal_page_last               6378
_journal_paper_doi               10.1039/D3CE00985H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety
'C35 H32 Cl N10 O6 Yb, C21 H18 Cl3 N6 O3 Yb, 2(Cl)'
_chemical_formula_sum            'C56 H50 Cl6 N16 O9 Yb2'
_chemical_formula_weight         1649.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-10 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                118.4950(10)
_cell_angle_beta                 93.0430(10)
_cell_angle_gamma                103.0590(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2616(4)
_cell_length_b                   16.7698(6)
_cell_length_c                   16.9393(6)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.49
_cell_volume                     3167.76(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62610
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_min         2.446
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.255
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0705 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.9101.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         12991
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0446
_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)+(0.0197P)²+10.0079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8968
_reflns_number_total             12991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00985h2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7247622--7247628.cif.'
_cod_original_cell_volume        3167.75(19)
_cod_database_code               7247623
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.881
_shelx_estimated_absorpt_t_min   0.608
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N10-H10 = N2-H2 = N4-H4 = N8-H8 = N6-H6 = N16-H16A = N12-H12 = N14-H14A
 0.88 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N5, N6, C15, C16, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Rotating group:
 O9(H9A,H9B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C6(H6A), C7(H7), C8(H8A), C9(H9), C10(H10A),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
 C55(H55), C56(H56)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.40941(2) 0.74539(2) 0.14956(2) 0.03148(8) Uani 1 1 d . . . . .
Cl1 Cl 0.36466(17) 0.89408(14) 0.27496(17) 0.0719(7) Uani 1 1 d . . . . .
O1 O 0.3171(3) 0.7457(3) 0.0348(3) 0.0453(13) Uani 1 1 d . . . . .
O2 O 0.5207(3) 0.8350(3) 0.1077(3) 0.0354(11) Uani 1 1 d . . . . .
O3 O 0.5733(3) 0.7909(3) 0.2305(3) 0.0345(10) Uani 1 1 d . . . . .
O4 O 0.4005(3) 0.6754(3) 0.2347(3) 0.0372(11) Uani 1 1 d . . . . .
O5 O 0.2436(3) 0.6551(3) 0.1231(3) 0.0408(12) Uani 1 1 d . . . . .
O9 O 0.4471(3) 0.6146(3) 0.0358(3) 0.0388(11) Uani 1 1 d . . . . .
H9A H 0.417944 0.564660 0.039641 0.058 Uiso 1 1 d R U . . .
H9B H 0.514731 0.621471 0.045715 0.058 Uiso 1 1 d R U . . .
N1 N 0.3510(4) 0.7706(4) -0.0266(4) 0.0395(14) Uani 1 1 d . . . . .
N2 N 0.3310(5) 0.9251(4) 0.0616(4) 0.0377(13) Uani 1 1 d D . . . .
H2 H 0.312(5) 0.921(5) 0.109(3) 0.045 Uiso 1 1 d D U . . .
N3 N 0.6236(4) 0.8815(4) 0.1390(4) 0.0343(13) Uani 1 1 d . . . . .
N4 N 0.5901(5) 1.0174(4) 0.2630(4) 0.0448(15) Uani 1 1 d D . . . .
H4 H 0.5210(17) 1.000(5) 0.250(5) 0.054 Uiso 1 1 d D U . . .
N5 N 0.5966(4) 0.7845(4) 0.3054(4) 0.0499(15) Uani 1 1 d . . . . .
N6 N 0.6624(5) 0.6535(6) 0.2253(5) 0.0623(19) Uani 1 1 d D . . . .
H6 H 0.663(6) 0.648(6) 0.170(3) 0.075 Uiso 1 1 d D U . . .
N7 N 0.3235(4) 0.6565(4) 0.2800(4) 0.0467(15) Uani 1 1 d . . . . .
N8 N 0.3135(5) 0.4937(4) 0.1953(4) 0.0393(14) Uani 1 1 d D . . . .
H8 H 0.360(4) 0.497(5) 0.160(4) 0.047 Uiso 1 1 d D U . . .
N9 N 0.1553(5) 0.6552(4) 0.0784(5) 0.0493(16) Uani 1 1 d . . . . .
N10 N 0.1516(4) 0.5072(4) -0.0488(4) 0.0399(14) Uani 1 1 d D . . . .
H10 H 0.199(4) 0.487(5) -0.030(4) 0.048 Uiso 1 1 d D U . . .
C1 C 0.3796(6) 0.7100(5) -0.1022(5) 0.049(2) Uani 1 1 d . . . . .
H1 H 0.379333 0.649218 -0.112281 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4093(7) 0.7360(6) -0.1655(6) 0.064(2) Uani 1 1 d . . . . .
H2A H 0.429690 0.692599 -0.218648 0.077 Uiso 1 1 calc R U . . .
C3 C 0.4101(6) 0.8233(6) -0.1534(5) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.429417 0.840131 -0.197768 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3819(6) 0.8860(5) -0.0744(5) 0.0428(18) Uani 1 1 d . . . . .
C5 C 0.3542(5) 0.8557(5) -0.0114(5) 0.0366(16) Uani 1 1 d . . . . .
C6 C 0.3706(6) 0.9776(5) -0.0340(5) 0.056(2) Uani 1 1 d . . . . .
H6A H 0.381461 1.017644 -0.059653 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3421(6) 0.9992(5) 0.0463(5) 0.052(2) Uani 1 1 d . . . . .
H7 H 0.331005 1.058139 0.087263 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6974(5) 0.8428(5) 0.0966(5) 0.0361(16) Uani 1 1 d . . . . .
H8A H 0.677103 0.780906 0.044528 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8023(5) 0.8929(5) 0.1286(5) 0.0459(19) Uani 1 1 d . . . . .
H9 H 0.853823 0.865382 0.097777 0.055 Uiso 1 1 calc R U . . .
C10 C 0.8339(5) 0.9819(5) 0.2044(5) 0.0455(18) Uani 1 1 d . . . . .
H10A H 0.906743 1.015025 0.226544 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7599(5) 1.0228(5) 0.2478(5) 0.0406(17) Uani 1 1 d . . . . .
C12 C 0.6537(5) 0.9691(4) 0.2138(5) 0.0332(15) Uani 1 1 d . . . . .
C13 C 0.7560(7) 1.1093(5) 0.3235(5) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.815081 1.161974 0.362130 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6555(7) 1.1042(5) 0.3312(6) 0.058(2) Uani 1 1 d . . . . .
H14 H 0.632057 1.153064 0.376873 0.069 Uiso 1 1 calc R U . . .
C15 C 0.5740(6) 0.8434(6) 0.3872(5) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.544186 0.892081 0.393355 0.086 Uiso 1 1 calc R U . . .
C16 C 0.5959(8) 0.8311(8) 0.4638(6) 0.089(3) Uani 1 1 d . . . . .
H16 H 0.580794 0.871152 0.521553 0.107 Uiso 1 1 calc R U . . .
C17 C 0.6385(8) 0.7608(8) 0.4517(7) 0.097(3) Uani 1 1 d . . . . .
H17 H 0.652615 0.753562 0.503127 0.117 Uiso 1 1 calc R U . . .
C18 C 0.6626(7) 0.7005(8) 0.3729(7) 0.073(2) Uani 1 1 d . . . . .
C19 C 0.6387(6) 0.7152(7) 0.2986(6) 0.0562(19) Uani 1 1 d . . . . .
C20 C 0.7017(7) 0.6225(9) 0.3355(8) 0.095(3) Uani 1 1 d . . . . .
H20 H 0.724556 0.594463 0.367746 0.113 Uiso 1 1 calc R U . . .
C21 C 0.7022(7) 0.5929(8) 0.2464(8) 0.088(3) Uani 1 1 d . . . . .
H21 H 0.724994 0.540766 0.205159 0.105 Uiso 1 1 calc R U . . .
C22 C 0.2876(5) 0.7232(5) 0.3451(5) 0.0396(17) Uani 1 1 d . . . . .
H22 H 0.314113 0.787065 0.359288 0.048 Uiso 1 1 calc R U . . .
C23 C 0.2144(6) 0.7026(5) 0.3914(5) 0.0471(19) Uani 1 1 d . . . . .
H23 H 0.189918 0.751502 0.435880 0.057 Uiso 1 1 calc R U . . .
C24 C 0.1762(5) 0.6116(5) 0.3741(5) 0.0469(19) Uani 1 1 d . . . . .
H24 H 0.126597 0.596191 0.406655 0.056 Uiso 1 1 calc R U . . .
C25 C 0.2132(5) 0.5430(5) 0.3069(5) 0.0363(16) Uani 1 1 d . . . . .
C26 C 0.2864(5) 0.5698(5) 0.2602(5) 0.0406(17) Uani 1 1 d . . . . .
C27 C 0.1956(5) 0.4435(5) 0.2651(5) 0.0440(18) Uani 1 1 d . . . . .
H27 H 0.150202 0.402716 0.280727 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2544(6) 0.4169(5) 0.1995(5) 0.0446(18) Uani 1 1 d . . . . .
H28 H 0.255140 0.353369 0.160970 0.054 Uiso 1 1 calc R U . . .
C29 C 0.1076(5) 0.7254(4) 0.1146(5) 0.0406(17) Uani 1 1 d . . . . .
H29 H 0.138846 0.779431 0.173001 0.049 Uiso 1 1 calc R U . . .
C30 C 0.0161(6) 0.7205(6) 0.0693(6) 0.061(2) Uani 1 1 d . . . . .
H30 H -0.016404 0.769903 0.096323 0.073 Uiso 1 1 calc R U . . .
C31 C -0.0288(6) 0.6428(6) -0.0162(6) 0.064(3) Uani 1 1 d . . . . .
H31 H -0.092476 0.638509 -0.048386 0.077 Uiso 1 1 calc R U . . .
C32 C 0.0185(6) 0.5721(6) -0.0544(6) 0.049(2) Uani 1 1 d . . . . .
C33 C 0.1169(6) 0.5814(5) -0.0011(5) 0.0444(19) Uani 1 1 d . . . . .
C34 C 0.0029(7) 0.4846(6) -0.1356(6) 0.061(2) Uani 1 1 d . . . . .
H34 H -0.053425 0.456798 -0.186221 0.074 Uiso 1 1 calc R U . . .
C35 C 0.0804(6) 0.4471(6) -0.1298(5) 0.057(2) Uani 1 1 d . . . . .
H35 H 0.085593 0.387361 -0.175341 0.069 Uiso 1 1 calc R U . . .
Yb2 Yb 0.80339(2) 0.85044(2) 0.71925(2) 0.02506(7) Uani 1 1 d . . . . .
Cl2 Cl 0.87680(14) 1.03172(11) 0.82105(12) 0.0451(4) Uani 1 1 d . . . . .
Cl3 Cl 0.61196(12) 0.85926(12) 0.69773(12) 0.0406(4) Uani 1 1 d . . . . .
Cl4 Cl 0.78264(13) 0.81775(11) 0.85204(11) 0.0369(4) Uani 1 1 d . . . . .
O6 O 0.7432(3) 0.6971(3) 0.6192(3) 0.0370(11) Uani 1 1 d . . . . .
O7 O 0.8470(4) 0.8651(3) 0.6039(3) 0.0404(11) Uani 1 1 d . . . . .
O8 O 0.9661(3) 0.8389(3) 0.7305(3) 0.0312(10) Uani 1 1 d . . . . .
N11 N 0.6729(4) 0.6214(3) 0.6104(3) 0.0283(12) Uani 1 1 d . . . . .
N12 N 0.7432(4) 0.5174(4) 0.4860(4) 0.0343(13) Uani 1 1 d D . . . .
H12 H 0.795(4) 0.561(3) 0.487(4) 0.041 Uiso 1 1 d D U . . .
N13 N 0.8481(4) 0.9127(4) 0.5620(4) 0.0424(15) Uani 1 1 d . . . . .
N14 N 0.9252(5) 0.8099(4) 0.4425(4) 0.0474(15) Uani 1 1 d D . . . .
H14A H 0.929(6) 0.768(4) 0.462(5) 0.057 Uiso 1 1 d D U . . .
N15 N 1.0144(4) 0.8191(4) 0.7875(4) 0.0343(13) Uani 1 1 d . . . . .
N16 N 1.0151(4) 0.6683(4) 0.6621(4) 0.0399(14) Uani 1 1 d D . . . .
H16A H 0.989(5) 0.679(5) 0.621(4) 0.048 Uiso 1 1 d D U . . .
C36 C 0.5999(5) 0.6269(5) 0.6644(4) 0.0352(16) Uani 1 1 d . . . . .
H36 H 0.596767 0.686990 0.710864 0.042 Uiso 1 1 calc R U . . .
C37 C 0.5306(5) 0.5457(5) 0.6522(5) 0.0425(18) Uani 1 1 d . . . . .
H37 H 0.480839 0.550590 0.691435 0.051 Uiso 1 1 calc R U . . .
C38 C 0.5314(5) 0.4569(5) 0.5840(5) 0.0440(18) Uani 1 1 d . . . . .
H38 H 0.482359 0.401292 0.575560 0.053 Uiso 1 1 calc R U . . .
C39 C 0.6045(5) 0.4516(4) 0.5292(4) 0.0360(16) Uani 1 1 d . . . . .
C40 C 0.6750(5) 0.5354(4) 0.5444(4) 0.0284(14) Uani 1 1 d . . . . .
C41 C 0.6325(6) 0.3779(5) 0.4528(5) 0.049(2) Uani 1 1 d . . . . .
H41 H 0.598567 0.311824 0.423878 0.059 Uiso 1 1 calc R U . . .
C42 C 0.7151(6) 0.4196(5) 0.4302(5) 0.0464(19) Uani 1 1 d . . . . .
H42 H 0.749909 0.386740 0.382399 0.056 Uiso 1 1 calc R U . . .
C43 C 0.8101(6) 0.9876(5) 0.5916(6) 0.052(2) Uani 1 1 d . . . . .
H43 H 0.786160 1.010828 0.648099 0.062 Uiso 1 1 calc R U . . .
C44 C 0.8054(7) 1.0318(6) 0.5402(6) 0.062(2) Uani 1 1 d . . . . .
H44 H 0.776877 1.084016 0.562301 0.075 Uiso 1 1 calc R U . . .
C45 C 0.8422(7) 1.0014(6) 0.4551(6) 0.062(2) Uani 1 1 d . . . . .
H45 H 0.839674 1.032694 0.421128 0.074 Uiso 1 1 calc R U . . .
C46 C 0.8800(6) 0.9268(6) 0.4263(5) 0.052(2) Uani 1 1 d . . . . .
C47 C 0.8844(5) 0.8840(5) 0.4823(5) 0.0417(17) Uani 1 1 d . . . . .
C48 C 0.9271(7) 0.8741(7) 0.3515(5) 0.071(3) Uani 1 1 d . . . . .
H48 H 0.940945 0.886695 0.303547 0.085 Uiso 1 1 calc R U . . .
C49 C 0.9484(7) 0.8043(7) 0.3600(5) 0.063(2) Uani 1 1 d . . . . .
H49 H 0.975692 0.757106 0.316385 0.076 Uiso 1 1 calc R U . . .
C50 C 1.0400(5) 0.8772(5) 0.8774(5) 0.0468(19) Uani 1 1 d . . . . .
H50 H 1.025475 0.936631 0.903671 0.056 Uiso 1 1 calc R U . . .
C51 C 1.0879(6) 0.8519(7) 0.9335(5) 0.062(2) Uani 1 1 d . . . . .
H51 H 1.107195 0.895019 0.997492 0.075 Uiso 1 1 calc R U . . .
C52 C 1.1080(6) 0.7656(8) 0.8980(7) 0.068(3) Uani 1 1 d . . . . .
H52 H 1.138068 0.747755 0.937043 0.081 Uiso 1 1 calc R U . . .
C53 C 1.0837(5) 0.7057(6) 0.8049(6) 0.049(2) Uani 1 1 d . . . . .
C54 C 1.0361(5) 0.7351(5) 0.7511(5) 0.0369(16) Uani 1 1 d . . . . .
C55 C 1.0890(6) 0.6134(7) 0.7401(7) 0.066(3) Uani 1 1 d . . . . .
H55 H 1.116989 0.572890 0.753585 0.080 Uiso 1 1 calc R U . . .
C56 C 1.0476(6) 0.5942(6) 0.6571(7) 0.060(2) Uani 1 1 d . . . . .
H56 H 1.041455 0.536894 0.602034 0.072 Uiso 1 1 calc R U . . .
Cl5 Cl 0.94718(15) 0.64409(14) 0.47042(13) 0.0519(5) Uani 1 1 d . . . . .
Cl6 Cl 0.32992(14) 0.40990(12) -0.01592(13) 0.0489(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Yb1 H9A 163.3 . . ?
Cl1 Yb1 H9B 163.2 . . ?
O1 Yb1 Cl1 93.10(14) . . ?
O1 Yb1 O2 72.76(15) . . ?
O1 Yb1 O3 143.72(15) . . ?
O1 Yb1 O4 142.55(15) . . ?
O1 Yb1 O5 72.98(15) . . ?
O1 Yb1 O9 85.42(16) . . ?
O1 Yb1 H9A 92.7 . . ?
O1 Yb1 H9B 97.2 . . ?
O2 Yb1 Cl1 91.29(12) . . ?
O2 Yb1 O3 71.23(15) . . ?
O2 Yb1 O5 145.74(15) . . ?
O2 Yb1 O9 88.02(15) . . ?
O2 Yb1 H9A 105.4 . . ?
O2 Yb1 H9B 79.2 . . ?
O3 Yb1 Cl1 91.98(12) . . ?
O3 Yb1 O9 89.07(15) . . ?
O3 Yb1 H9A 92.6 . . ?
O3 Yb1 H9B 71.9 . . ?
O4 Yb1 Cl1 93.43(13) . . ?
O4 Yb1 O2 143.80(15) . . ?
O4 Yb1 O3 72.75(15) . . ?
O4 Yb1 O5 70.09(15) . . ?
O4 Yb1 O9 87.91(16) . . ?
O4 Yb1 H9A 72.6 . . ?
O4 Yb1 H9B 86.5 . . ?
O5 Yb1 Cl1 90.81(13) . . ?
O5 Yb1 O3 142.83(15) . . ?
O5 Yb1 O9 89.00(16) . . ?
O5 Yb1 H9A 75.9 . . ?
O5 Yb1 H9B 104.9 . . ?
O9 Yb1 Cl1 178.49(12) . . ?
O9 Yb1 H9A 17.5 . . ?
O9 Yb1 H9B 17.6 . . ?
H9A Yb1 H9B 29.3 . . ?
N1 O1 Yb1 130.1(3) . . ?
N3 O2 Yb1 130.9(3) . . ?
N5 O3 Yb1 125.3(3) . . ?
N7 O4 Yb1 131.5(4) . . ?
N9 O5 Yb1 127.1(3) . . ?
Yb1 O9 H9A 109.6 . . ?
Yb1 O9 H9B 109.4 . . ?
H9A O9 H9B 104.3 . . ?
C1 N1 O1 121.5(6) . . ?
C5 N1 O1 118.6(6) . . ?
C5 N1 C1 119.9(6) . . ?
C5 N2 H2 125(4) . . ?
C5 N2 C7 106.6(6) . . ?
C7 N2 H2 128(4) . . ?
O2 N3 C8 121.1(5) . . ?
O2 N3 C12 119.5(5) . . ?
C8 N3 C12 119.4(6) . . ?
C12 N4 H4 126(5) . . ?
C12 N4 C14 106.1(6) . . ?
C14 N4 H4 127(5) . . ?
O3 N5 C15 121.3(7) . . ?
O3 N5 C19 119.6(6) . . ?
C19 N5 C15 119.1(8) . . ?
C19 N6 H6 132(5) . . ?
C19 N6 C21 108.1(8) . . ?
C21 N6 H6 120(5) . . ?
C22 N7 O4 123.9(6) . . ?
C26 N7 O4 117.4(6) . . ?
C26 N7 C22 118.6(6) . . ?
C26 N8 H8 125(4) . . ?
C26 N8 C28 104.8(6) . . ?
C28 N8 H8 130(4) . . ?
O5 N9 C29 123.7(6) . . ?
C33 N9 O5 114.9(6) . . ?
C33 N9 C29 121.4(7) . . ?
C33 N10 H10 129(5) . . ?
C33 N10 C35 107.8(7) . . ?
C35 N10 H10 121(5) . . ?
N1 C1 H1 119.9 . . ?
N1 C1 C2 120.1(7) . . ?
C2 C1 H1 119.9 . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 C1 121.5(7) . . ?
C3 C2 H2A 119.3 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.1(7) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 C5 117.6(7) . . ?
C3 C4 C6 138.4(7) . . ?
C6 C4 C5 104.0(6) . . ?
N1 C5 N2 127.3(6) . . ?
N1 C5 C4 122.7(6) . . ?
N2 C5 C4 110.0(6) . . ?
C4 C6 H6A 125.6 . . ?
C7 C6 C4 108.7(7) . . ?
C7 C6 H6A 125.6 . . ?
N2 C7 H7 124.6 . . ?
C6 C7 N2 110.7(7) . . ?
C6 C7 H7 124.6 . . ?
N3 C8 H8A 120.0 . . ?
N3 C8 C9 120.0(6) . . ?
C9 C8 H8A 120.0 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(7) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10A 120.2 . . ?
C10 C11 C12 117.5(7) . . ?
C10 C11 C13 138.6(7) . . ?
C12 C11 C13 103.8(6) . . ?
N3 C12 C11 122.2(6) . . ?
N4 C12 N3 126.6(6) . . ?
N4 C12 C11 111.2(6) . . ?
C11 C13 H13 125.8 . . ?
C14 C13 C11 108.5(7) . . ?
C14 C13 H13 125.8 . . ?
N4 C14 H14 124.8 . . ?
C13 C14 N4 110.3(7) . . ?
C13 C14 H14 124.8 . . ?
N5 C15 H15 120.4 . . ?
N5 C15 C16 119.2(10) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.3(11) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 117.3 . . ?
C18 C17 C16 125.4(11) . . ?
C18 C17 H17 117.3 . . ?
C17 C18 C19 114.3(11) . . ?
C17 C18 C20 141.1(10) . . ?
C20 C18 C19 104.6(10) . . ?
N5 C19 C18 123.9(9) . . ?
N6 C19 N5 125.7(7) . . ?
N6 C19 C18 110.4(9) . . ?
C18 C20 H20 125.3 . . ?
C21 C20 C18 109.3(9) . . ?
C21 C20 H20 125.3 . . ?
N6 C21 H21 126.2 . . ?
C20 C21 N6 107.6(10) . . ?
C20 C21 H21 126.2 . . ?
N7 C22 H22 118.8 . . ?
N7 C22 C23 122.5(6) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(7) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.2(6) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 C26 119.0(7) . . ?
C24 C25 C27 137.2(6) . . ?
C26 C25 C27 103.8(6) . . ?
N7 C26 N8 125.9(7) . . ?
N7 C26 C25 122.4(7) . . ?
N8 C26 C25 111.7(6) . . ?
C25 C27 H27 125.9 . . ?
C28 C27 C25 108.3(6) . . ?
C28 C27 H27 125.9 . . ?
N8 C28 H28 124.2 . . ?
C27 C28 N8 111.5(6) . . ?
C27 C28 H28 124.2 . . ?
N9 C29 H29 119.1 . . ?
N9 C29 C30 121.8(7) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.3(8) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(7) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 118.0(8) . . ?
C31 C32 C34 139.2(8) . . ?
C34 C32 C33 102.8(7) . . ?
N9 C33 N10 130.8(8) . . ?
N9 C33 C32 119.6(7) . . ?
N10 C33 C32 109.6(7) . . ?
C32 C34 H34 125.5 . . ?
C35 C34 C32 109.0(7) . . ?
C35 C34 H34 125.5 . . ?
N10 C35 H35 124.6 . . ?
C34 C35 N10 110.8(7) . . ?
C34 C35 H35 124.6 . . ?
Cl2 Yb2 Cl3 92.41(6) . . ?
Cl4 Yb2 Cl2 95.61(6) . . ?
Cl4 Yb2 Cl3 93.99(5) . . ?
O6 Yb2 Cl2 173.82(12) . . ?
O6 Yb2 Cl3 87.58(12) . . ?
O6 Yb2 Cl4 90.55(12) . . ?
O6 Yb2 O8 90.55(15) . . ?
O7 Yb2 Cl2 88.27(13) . . ?
O7 Yb2 Cl3 96.81(13) . . ?
O7 Yb2 Cl4 168.36(13) . . ?
O7 Yb2 O6 85.60(16) . . ?
O7 Yb2 O8 81.10(16) . . ?
O8 Yb2 Cl2 89.23(11) . . ?
O8 Yb2 Cl3 177.30(11) . . ?
O8 Yb2 Cl4 87.98(11) . . ?
N11 O6 Yb2 138.0(3) . . ?
N13 O7 Yb2 146.1(4) . . ?
N15 O8 Yb2 127.9(3) . . ?
O6 N11 C36 123.3(5) . . ?
O6 N11 C40 117.9(5) . . ?
C40 N11 C36 118.8(5) . . ?
C40 N12 H12 124(4) . . ?
C40 N12 C42 106.0(6) . . ?
C42 N12 H12 130(4) . . ?
O7 N13 C43 122.9(6) . . ?
O7 N13 C47 119.5(6) . . ?
C43 N13 C47 117.5(6) . . ?
C47 N14 H14A 127(5) . . ?
C47 N14 C49 105.7(7) . . ?
C49 N14 H14A 127(5) . . ?
O8 N15 C54 117.7(5) . . ?
C50 N15 O8 123.3(6) . . ?
C50 N15 C54 119.1(6) . . ?
C54 N16 H16A 120(5) . . ?
C54 N16 C56 106.5(7) . . ?
C56 N16 H16A 134(5) . . ?
N11 C36 H36 119.9 . . ?
N11 C36 C37 120.1(6) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.6(6) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 120.9 . . ?
C39 C38 C37 118.2(6) . . ?
C39 C38 H38 120.9 . . ?
C38 C39 C40 118.8(6) . . ?
C38 C39 C41 136.7(7) . . ?
C40 C39 C41 104.5(6) . . ?
N11 C40 N12 126.3(6) . . ?
N11 C40 C39 122.5(6) . . ?
N12 C40 C39 111.2(5) . . ?
C39 C41 H41 126.4 . . ?
C42 C41 C39 107.3(6) . . ?
C42 C41 H41 126.4 . . ?
N12 C42 H42 124.5 . . ?
C41 C42 N12 111.0(6) . . ?
C41 C42 H42 124.5 . . ?
N13 C43 H43 119.7 . . ?
N13 C43 C44 120.7(7) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 118.8 . . ?
C43 C44 C45 122.4(8) . . ?
C45 C44 H44 118.8 . . ?
C44 C45 H45 121.8 . . ?
C46 C45 C44 116.4(7) . . ?
C46 C45 H45 121.8 . . ?
C45 C46 C47 119.1(7) . . ?
C45 C46 C48 137.3(8) . . ?
C48 C46 C47 103.4(7) . . ?
N13 C47 C46 123.8(7) . . ?
N14 C47 N13 125.4(6) . . ?
N14 C47 C46 110.8(6) . . ?
C46 C48 H48 125.5 . . ?
C49 C48 C46 109.0(7) . . ?
C49 C48 H48 125.5 . . ?
N14 C49 H49 124.6 . . ?
C48 C49 N14 110.9(7) . . ?
C48 C49 H49 124.6 . . ?
N15 C50 H50 119.6 . . ?
N15 C50 C51 120.7(7) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.1(8) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.7(8) . . ?
C53 C52 H52 120.6 . . ?
C52 C53 C54 117.8(8) . . ?
C52 C53 C55 138.2(8) . . ?
C54 C53 C55 104.0(7) . . ?
N15 C54 C53 122.5(7) . . ?
N16 C54 N15 126.7(6) . . ?
N16 C54 C53 110.8(7) . . ?
C53 C55 H55 126.2 . . ?
C56 C55 C53 107.7(7) . . ?
C56 C55 H55 126.2 . . ?
N16 C56 H56 124.5 . . ?
C55 C56 N16 111.0(8) . . ?
C55 C56 H56 124.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Cl1 2.6136(19) . ?
Yb1 O1 2.244(4) . ?
Yb1 O2 2.252(4) . ?
Yb1 O3 2.263(4) . ?
Yb1 O4 2.245(4) . ?
Yb1 O5 2.253(4) . ?
Yb1 O9 2.311(4) . ?
Yb1 H9A 2.7310 . ?
Yb1 H9B 2.7291 . ?
O1 N1 1.355(7) . ?
O2 N3 1.341(6) . ?
O3 N5 1.350(7) . ?
O4 N7 1.379(7) . ?
O5 N9 1.361(7) . ?
O9 H9A 0.8737 . ?
O9 H9B 0.8742 . ?
N1 C1 1.342(8) . ?
N1 C5 1.314(8) . ?
N2 H2 0.88(2) . ?
N2 C5 1.345(8) . ?
N2 C7 1.365(9) . ?
N3 C8 1.347(8) . ?
N3 C12 1.352(8) . ?
N4 H4 0.88(2) . ?
N4 C12 1.341(8) . ?
N4 C14 1.388(9) . ?
N5 C15 1.362(10) . ?
N5 C19 1.359(10) . ?
N6 H6 0.90(2) . ?
N6 C19 1.294(11) . ?
N6 C21 1.419(10) . ?
N7 C22 1.347(8) . ?
N7 C26 1.289(8) . ?
N8 H8 0.89(2) . ?
N8 C26 1.369(8) . ?
N8 C28 1.385(8) . ?
N9 C29 1.361(8) . ?
N9 C33 1.287(9) . ?
N10 H10 0.88(2) . ?
N10 C33 1.324(8) . ?
N10 C35 1.380(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(10) . ?
C2 H2A 0.9500 . ?
C2 C3 1.374(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(10) . ?
C4 C5 1.415(9) . ?
C4 C6 1.401(10) . ?
C6 H6A 0.9500 . ?
C6 C7 1.329(10) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9500 . ?
C8 C9 1.375(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(10) . ?
C10 H10A 0.9500 . ?
C10 C11 1.369(9) . ?
C11 C12 1.405(9) . ?
C11 C13 1.420(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.334(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.433(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.354(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.345(14) . ?
C18 C19 1.426(11) . ?
C18 C20 1.391(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.346(14) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.366(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(9) . ?
C25 C26 1.414(9) . ?
C25 C27 1.421(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.349(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.365(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(11) . ?
C32 C33 1.480(10) . ?
C32 C34 1.412(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.343(11) . ?
C35 H35 0.9500 . ?
Yb2 Cl2 2.5778(16) . ?
Yb2 Cl3 2.5927(16) . ?
Yb2 Cl4 2.5710(16) . ?
Yb2 O6 2.213(4) . ?
Yb2 O7 2.175(4) . ?
Yb2 O8 2.217(4) . ?
O6 N11 1.332(6) . ?
O7 N13 1.294(6) . ?
O8 N15 1.337(6) . ?
N11 C36 1.354(7) . ?
N11 C40 1.347(7) . ?
N12 H12 0.87(2) . ?
N12 C40 1.350(8) . ?
N12 C42 1.389(8) . ?
N13 C43 1.340(8) . ?
N13 C47 1.357(8) . ?
N14 H14A 0.90(2) . ?
N14 C47 1.354(9) . ?
N14 C49 1.410(9) . ?
N15 C50 1.328(8) . ?
N15 C54 1.349(8) . ?
N16 H16A 0.88(2) . ?
N16 C54 1.344(9) . ?
N16 C56 1.373(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.367(9) . ?
C39 C40 1.396(8) . ?
C39 C41 1.439(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.338(10) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.393(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.435(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.335(11) . ?
C46 C47 1.442(10) . ?
C46 C48 1.429(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.332(11) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.388(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.373(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.374(12) . ?
C53 C54 1.408(9) . ?
C53 C55 1.430(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.337(11) . ?
C56 H56 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9A Cl6 0.87 2.27 3.089(5) 155.3 . yes
O9 H9B Cl6 0.87 2.26 3.090(5) 157.6 2_665 yes
N4 H4 Cl1 0.88(2) 2.60(5) 3.306(6) 138(6) . yes
N6 H6 Cl6 0.90(2) 2.33(3) 3.194(8) 163(7) 2_665 yes
N8 H8 Cl6 0.89(2) 2.58(5) 3.202(6) 128(5) . yes
N10 H10 Cl6 0.88(2) 2.46(3) 3.322(6) 167(6) . yes
C10 H10A O8 0.95 2.38 3.194(8) 143.2 2_776 yes
N12 H12 Cl5 0.87(2) 2.30(3) 3.148(6) 165(6) . yes
N14 H14A Cl5 0.90(2) 2.23(3) 3.107(7) 164(6) . yes
N16 H16A Cl5 0.88(2) 2.33(4) 3.128(7) 152(6) . yes
C52 H52 N1 0.95 2.76 3.371(9) 123.1 1_656 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O1 N1 C1 82.6(7) . . . . ?
Yb1 O1 N1 C5 -98.3(6) . . . . ?
Yb1 O2 N3 C8 96.6(6) . . . . ?
Yb1 O2 N3 C12 -84.2(6) . . . . ?
Yb1 O3 N5 C15 -72.5(7) . . . . ?
Yb1 O3 N5 C19 104.3(6) . . . . ?
Yb1 O4 N7 C22 -58.2(8) . . . . ?
Yb1 O4 N7 C26 124.0(5) . . . . ?
Yb1 O5 N9 C29 -73.6(7) . . . . ?
Yb1 O5 N9 C33 108.4(6) . . . . ?
O1 N1 C1 C2 177.1(7) . . . . ?
O1 N1 C5 N2 2.7(10) . . . . ?
O1 N1 C5 C4 -175.8(6) . . . . ?
O2 N3 C8 C9 178.3(6) . . . . ?
O2 N3 C12 N4 0.3(9) . . . . ?
O2 N3 C12 C11 -177.5(5) . . . . ?
O3 N5 C15 C16 177.2(6) . . . . ?
O3 N5 C19 N6 1.9(11) . . . . ?
O3 N5 C19 C18 -177.7(6) . . . . ?
O4 N7 C22 C23 -177.1(6) . . . . ?
O4 N7 C26 N8 -2.8(10) . . . . ?
O4 N7 C26 C25 175.1(5) . . . . ?
O5 N9 C29 C30 -176.6(6) . . . . ?
O5 N9 C33 N10 -3.5(10) . . . . ?
O5 N9 C33 C32 177.6(5) . . . . ?
N1 C1 C2 C3 -0.3(13) . . . . ?
N3 C8 C9 C10 0.8(10) . . . . ?
N5 C15 C16 C17 0.1(13) . . . . ?
N7 C22 C23 C24 1.5(12) . . . . ?
N9 C29 C30 C31 -1.0(11) . . . . ?
C1 N1 C5 N2 -178.1(7) . . . . ?
C1 N1 C5 C4 3.3(10) . . . . ?
C1 C2 C3 C4 1.2(13) . . . . ?
C2 C3 C4 C5 0.1(11) . . . . ?
C2 C3 C4 C6 -179.4(9) . . . . ?
C3 C4 C5 N1 -2.4(11) . . . . ?
C3 C4 C5 N2 178.9(6) . . . . ?
C3 C4 C6 C7 -178.7(9) . . . . ?
C4 C6 C7 N2 -1.4(10) . . . . ?
C5 N1 C1 C2 -2.0(11) . . . . ?
C5 N2 C7 C6 0.4(9) . . . . ?
C5 C4 C6 C7 1.7(9) . . . . ?
C6 C4 C5 N1 177.3(7) . . . . ?
C6 C4 C5 N2 -1.5(8) . . . . ?
C7 N2 C5 N1 -178.0(7) . . . . ?
C7 N2 C5 C4 0.7(8) . . . . ?
C8 N3 C12 N4 179.5(6) . . . . ?
C8 N3 C12 C11 1.7(9) . . . . ?
C8 C9 C10 C11 -1.5(11) . . . . ?
C9 C10 C11 C12 2.2(10) . . . . ?
C9 C10 C11 C13 -178.8(8) . . . . ?
C10 C11 C12 N3 -2.4(10) . . . . ?
C10 C11 C12 N4 179.6(6) . . . . ?
C10 C11 C13 C14 -179.0(8) . . . . ?
C11 C13 C14 N4 -0.4(9) . . . . ?
C12 N3 C8 C9 -0.9(9) . . . . ?
C12 N4 C14 C13 0.6(9) . . . . ?
C12 C11 C13 C14 0.1(8) . . . . ?
C13 C11 C12 N3 178.3(6) . . . . ?
C13 C11 C12 N4 0.2(8) . . . . ?
C14 N4 C12 N3 -178.5(6) . . . . ?
C14 N4 C12 C11 -0.5(8) . . . . ?
C15 N5 C19 N6 178.8(7) . . . . ?
C15 N5 C19 C18 -0.8(10) . . . . ?
C15 C16 C17 C18 -0.1(16) . . . . ?
C16 C17 C18 C19 -0.4(14) . . . . ?
C16 C17 C18 C20 -177.4(12) . . . . ?
C17 C18 C19 N5 0.8(11) . . . . ?
C17 C18 C19 N6 -178.9(8) . . . . ?
C17 C18 C20 C21 177.6(11) . . . . ?
C18 C20 C21 N6 0.1(11) . . . . ?
C19 N5 C15 C16 0.3(10) . . . . ?
C19 N6 C21 C20 -0.6(10) . . . . ?
C19 C18 C20 C21 0.4(11) . . . . ?
C20 C18 C19 N5 178.9(7) . . . . ?
C20 C18 C19 N6 -0.8(9) . . . . ?
C21 N6 C19 N5 -178.8(7) . . . . ?
C21 N6 C19 C18 0.9(9) . . . . ?
C22 N7 C26 N8 179.2(6) . . . . ?
C22 N7 C26 C25 -2.8(10) . . . . ?
C22 C23 C24 C25 -1.5(11) . . . . ?
C23 C24 C25 C26 -0.5(10) . . . . ?
C23 C24 C25 C27 -178.0(8) . . . . ?
C24 C25 C26 N7 2.7(10) . . . . ?
C24 C25 C26 N8 -179.0(6) . . . . ?
C24 C25 C27 C28 177.5(8) . . . . ?
C25 C27 C28 N8 1.3(8) . . . . ?
C26 N7 C22 C23 0.8(11) . . . . ?
C26 N8 C28 C27 -1.7(8) . . . . ?
C26 C25 C27 C28 -0.3(7) . . . . ?
C27 C25 C26 N7 -179.0(6) . . . . ?
C27 C25 C26 N8 -0.7(7) . . . . ?
C28 N8 C26 N7 179.6(7) . . . . ?
C28 N8 C26 C25 1.5(7) . . . . ?
C29 N9 C33 N10 178.5(7) . . . . ?
C29 N9 C33 C32 -0.4(10) . . . . ?
C29 C30 C31 C32 0.0(12) . . . . ?
C30 C31 C32 C33 0.7(11) . . . . ?
C30 C31 C32 C34 -179.5(9) . . . . ?
C31 C32 C33 N9 -0.5(10) . . . . ?
C31 C32 C33 N10 -179.7(6) . . . . ?
C31 C32 C34 C35 -178.8(9) . . . . ?
C32 C34 C35 N10 -2.2(9) . . . . ?
C33 N9 C29 C30 1.2(10) . . . . ?
C33 N10 C35 C34 2.5(9) . . . . ?
C33 C32 C34 C35 1.0(8) . . . . ?
C34 C32 C33 N9 179.6(6) . . . . ?
C34 C32 C33 N10 0.5(8) . . . . ?
C35 N10 C33 N9 179.2(7) . . . . ?
C35 N10 C33 C32 -1.8(8) . . . . ?
Yb2 O6 N11 C36 12.6(9) . . . . ?
Yb2 O6 N11 C40 -167.4(4) . . . . ?
Yb2 O7 N13 C43 0.2(12) . . . . ?
Yb2 O7 N13 C47 -176.5(5) . . . . ?
Yb2 O8 N15 C50 -67.6(7) . . . . ?
Yb2 O8 N15 C54 111.4(5) . . . . ?
O6 N11 C36 C37 -179.2(6) . . . . ?
O6 N11 C40 N12 1.1(9) . . . . ?
O6 N11 C40 C39 -179.8(6) . . . . ?
O7 N13 C43 C44 -174.8(7) . . . . ?
O7 N13 C47 N14 -2.9(11) . . . . ?
O7 N13 C47 C46 174.1(6) . . . . ?
O8 N15 C50 C51 178.5(6) . . . . ?
O8 N15 C54 N16 0.7(9) . . . . ?
O8 N15 C54 C53 -178.0(5) . . . . ?
N11 C36 C37 C38 -1.4(11) . . . . ?
N13 C43 C44 C45 -1.2(13) . . . . ?
N15 C50 C51 C52 -1.4(11) . . . . ?
C36 N11 C40 N12 -178.9(6) . . . . ?
C36 N11 C40 C39 0.3(9) . . . . ?
C36 C37 C38 C39 0.9(11) . . . . ?
C37 C38 C39 C40 0.1(10) . . . . ?
C37 C38 C39 C41 -179.4(8) . . . . ?
C38 C39 C40 N11 -0.7(10) . . . . ?
C38 C39 C40 N12 178.6(6) . . . . ?
C38 C39 C41 C42 -178.7(8) . . . . ?
C39 C41 C42 N12 -1.1(9) . . . . ?
C40 N11 C36 C37 0.8(9) . . . . ?
C40 N12 C42 C41 0.0(8) . . . . ?
C40 C39 C41 C42 1.7(8) . . . . ?
C41 C39 C40 N11 179.0(6) . . . . ?
C41 C39 C40 N12 -1.8(7) . . . . ?
C42 N12 C40 N11 -179.6(6) . . . . ?
C42 N12 C40 C39 1.1(7) . . . . ?
C43 N13 C47 N14 -179.9(7) . . . . ?
C43 N13 C47 C46 -2.9(11) . . . . ?
C43 C44 C45 C46 1.1(12) . . . . ?
C44 C45 C46 C47 -1.8(11) . . . . ?
C44 C45 C46 C48 -177.3(9) . . . . ?
C45 C46 C47 N13 2.9(11) . . . . ?
C45 C46 C47 N14 -179.8(7) . . . . ?
C45 C46 C48 C49 -179.7(10) . . . . ?
C46 C48 C49 N14 -4.4(11) . . . . ?
C47 N13 C43 C44 2.0(11) . . . . ?
C47 N14 C49 C48 2.5(9) . . . . ?
C47 C46 C48 C49 4.4(10) . . . . ?
C48 C46 C47 N13 179.7(7) . . . . ?
C48 C46 C47 N14 -2.9(8) . . . . ?
C49 N14 C47 N13 177.8(7) . . . . ?
C49 N14 C47 C46 0.4(8) . . . . ?
C50 N15 C54 N16 179.7(6) . . . . ?
C50 N15 C54 C53 1.0(9) . . . . ?
C50 C51 C52 C53 2.7(12) . . . . ?
C51 C52 C53 C54 -2.1(11) . . . . ?
C51 C52 C53 C55 -179.2(8) . . . . ?
C52 C53 C54 N15 0.3(10) . . . . ?
C52 C53 C54 N16 -178.6(6) . . . . ?
C52 C53 C55 C56 177.6(9) . . . . ?
C53 C55 C56 N16 0.3(9) . . . . ?
C54 N15 C50 C51 -0.4(10) . . . . ?
C54 N16 C56 C55 -0.6(8) . . . . ?
C54 C53 C55 C56 0.2(8) . . . . ?
C55 C53 C54 N15 178.3(6) . . . . ?
C55 C53 C54 N16 -0.6(7) . . . . ?
C56 N16 C54 N15 -178.1(6) . . . . ?
C56 N16 C54 C53 0.7(7) . . . . ?
