#------------------------------------------------------------------------------
#$Date: 2023-06-29 13:48:19 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/32/7713261.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_7713261
loop_
_publ_author_name
'Zhou, Yiwei'
'Buch, Christian D.'
'Hansen, Steen H.'
'Piligkos, Stergios'
_publ_section_title
;
 Long aliphatic chain derivatives of trigonal lanthanide complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8792
_journal_page_last               8799
_journal_paper_doi               10.1039/d3dt01191g
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C87 H144 N7 O3 Yb'
_chemical_formula_sum            'C87 H144 N7 O3 Yb'
_chemical_formula_weight         1509.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-30
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-30 deposited with the CCDC.	2023-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                91.216(2)
_cell_angle_beta                 98.672(2)
_cell_angle_gamma                115.930(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4294(8)
_cell_length_b                   12.4635(8)
_cell_length_c                   30.023(2)
_cell_measurement_reflns_used    9092
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.436
_cell_measurement_theta_min      2.721
_cell_volume                     4115.0(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            118800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.014
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1198 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8622.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       plate
_exptl_crystal_F_000             1618
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         15615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²+3.1301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14430
_reflns_number_total             15615
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01191g2.cif
_cod_data_source_block           1_YbL18
_cod_database_code               7713261
_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   0.943
_shelx_estimated_absorpt_t_min   0.629
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C12A(H12A,H12B), C13A(H13A,H13B), C14A(H14A,
 H14B), C15A(H15A,H15B), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,H18B),
 C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B), C23A(H23A,
 H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B), C27A(H27A,H27B),
 C28A(H28A,H28B), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C12B(H12C,H12D), C13B(H13C,
 H13D), C14B(H14C,H14D), C15B(H15C,H15D), C16B(H16C,H16D), C17B(H17C,H17D),
 C18B(H18C,H18D), C19B(H19C,H19D), C20B(H20C,H20D), C21B(H21C,H21D), C22B(H22C,
 H22D), C23B(H23C,H23D), C24B(H24C,H24D), C25B(H25C,H25D), C26B(H26C,H26D),
 C27B(H27C,H27D), C28B(H28C,H28D), C1C(H1CA,H1CB), C2C(H2CA,H2CB), C12C(H12E,
 H12F), C13C(H13E,H13F), C14C(H14E,H14F), C15C(H15E,H15F), C16C(H16E,H16F),
 C17C(H17E,H17F), C18C(H18E,H18F), C19C(H19E,H19F), C20C(H20E,H20F), C21C(H21E,
 H21F), C22C(H22E,H22F), C23C(H23E,H23F), C24C(H24E,H24F), C25C(H25E,H25F),
 C26C(H26E,H26F), C27C(H27E,H27F), C28C(H28E,H28F)
2.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3B(H3B), C5B(H5B), C3C(H3C), C11A(H11A), C7A(H7A), C5A(H5A),
 C7B(H7B), C11B(H11B), C11C(H11C), C7C(H7C), C5C(H5C)
2.c Idealised Me refined as rotating group:
 C29A(H29A,H29B,H29C), C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C29B(H29D,
 H29E,H29F), C29C(H29G,H29H,H29I), C10C(H10G,H10H,H10I)
;
_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 0.67843(2) 0.34792(2) 0.99705(2) 0.01293(3) Uani 1 1 d . . . . .
O1A O 0.51614(12) 0.21594(12) 0.95470(5) 0.0170(3) Uani 1 1 d . . . . .
N2B N 0.68769(15) 0.17834(15) 1.03192(5) 0.0185(4) Uani 1 1 d . . . . .
O1B O 0.77872(12) 0.29130(11) 0.95746(4) 0.0148(3) Uani 1 1 d . . . . .
O1C O 0.67905(12) 0.47315(11) 0.94819(4) 0.0153(3) Uani 1 1 d . . . . .
N1 N 0.72356(16) 0.38809(15) 1.08523(5) 0.0198(4) Uani 1 1 d . . . . .
N2A N 0.51342(15) 0.36669(14) 1.02422(5) 0.0164(3) Uani 1 1 d . . . . .
C3A C 0.40132(18) 0.32509(17) 1.00513(7) 0.0174(4) Uani 1 1 d . . . . .
H3A H 0.349453 0.343192 1.020818 0.021 Uiso 1 1 calc R U . . .
N3A N 0.36486(17) 0.01928(16) 0.83595(6) 0.0253(4) Uani 1 1 d . . . . .
C3B C 0.69397(18) 0.09013(18) 1.01169(7) 0.0196(4) Uani 1 1 d . . . . .
H3B H 0.686052 0.024173 1.028517 0.024 Uiso 1 1 calc R U . . .
C5B C 0.69412(19) -0.02894(18) 0.94611(7) 0.0208(4) Uani 1 1 d . . . . .
H5B H 0.672319 -0.094645 0.964046 0.025 Uiso 1 1 calc R U . . .
N3B N 0.81126(16) 0.25841(15) 0.82612(6) 0.0192(4) Uani 1 1 d . . . . .
N2C N 0.86620(15) 0.52737(15) 1.02230(5) 0.0175(3) Uani 1 1 d . . . . .
C3C C 0.92332(18) 0.61233(17) 0.99879(7) 0.0187(4) Uani 1 1 d . . . . .
H3C H 0.999561 0.673697 1.013439 0.022 Uiso 1 1 calc R U . . .
C4C C 0.88264(18) 0.62356(17) 0.95207(7) 0.0171(4) Uani 1 1 d . . . . .
N3C N 0.57975(17) 0.50568(16) 0.81568(6) 0.0241(4) Uani 1 1 d . . . . .
C1A C 0.6150(2) 0.3853(2) 1.10139(7) 0.0242(5) Uani 1 1 d . . . . .
H1AA H 0.640646 0.432102 1.131367 0.029 Uiso 1 1 calc R U . . .
H1AB H 0.558658 0.301538 1.104944 0.029 Uiso 1 1 calc R U . . .
C2A C 0.5499(2) 0.43706(18) 1.06841(7) 0.0206(4) Uani 1 1 d . . . . .
H2AA H 0.477330 0.433468 1.079414 0.025 Uiso 1 1 calc R U . . .
H2AB H 0.604522 0.521975 1.065650 0.025 Uiso 1 1 calc R U . . .
C4A C 0.34682(18) 0.25332(17) 0.96201(7) 0.0175(4) Uani 1 1 d . . . . .
C9A C 0.40961(17) 0.20702(16) 0.93781(7) 0.0154(4) Uani 1 1 d . . . . .
C8A C 0.34924(18) 0.14506(16) 0.89405(7) 0.0169(4) Uani 1 1 d . . . . .
C11A C 0.4155(2) 0.10194(19) 0.86775(7) 0.0242(5) Uani 1 1 d . . . . .
H11A H 0.501745 0.138685 0.875210 0.029 Uiso 1 1 calc R U . . .
C12A C 0.4440(3) -0.0116(3) 0.81254(8) 0.0459(7) Uani 1 1 d . . . . .
H12A H 0.529643 0.041924 0.826080 0.055 Uiso 1 1 calc R U . . .
H12B H 0.429025 -0.094737 0.817758 0.055 Uiso 1 1 calc R U . . .
C13A C 0.4277(3) -0.0024(3) 0.76396(10) 0.0540(9) Uani 1 1 d . . . . .
H13A H 0.507496 0.019888 0.754850 0.065 Uiso 1 1 calc R U . . .
H13B H 0.372361 -0.083845 0.749095 0.065 Uiso 1 1 calc R U . . .
C14A C 0.3817(2) 0.0785(2) 0.74459(7) 0.0327(5) Uani 1 1 d . . . . .
H14A H 0.428633 0.157689 0.762366 0.039 Uiso 1 1 calc R U . . .
H14B H 0.296342 0.048525 0.748966 0.039 Uiso 1 1 calc R U . . .
C15A C 0.3846(2) 0.09741(19) 0.69552(7) 0.0242(5) Uani 1 1 d . . . . .
H15A H 0.348647 0.018223 0.677684 0.029 Uiso 1 1 calc R U . . .
H15B H 0.470393 0.140588 0.691559 0.029 Uiso 1 1 calc R U . . .
C16A C 0.3176(2) 0.1669(2) 0.67676(7) 0.0244(5) Uani 1 1 d . . . . .
H16A H 0.351033 0.244363 0.695636 0.029 Uiso 1 1 calc R U . . .
H16B H 0.231108 0.121750 0.679617 0.029 Uiso 1 1 calc R U . . .
C17A C 0.3236(2) 0.19216(18) 0.62789(7) 0.0213(4) Uani 1 1 d . . . . .
H17A H 0.291544 0.115153 0.608857 0.026 Uiso 1 1 calc R U . . .
H17B H 0.409699 0.239556 0.624954 0.026 Uiso 1 1 calc R U . . .
C18A C 0.25231(19) 0.25982(19) 0.61022(7) 0.0213(4) Uani 1 1 d . . . . .
H18A H 0.283904 0.336267 0.629569 0.026 Uiso 1 1 calc R U . . .
H18B H 0.166200 0.211965 0.613068 0.026 Uiso 1 1 calc R U . . .
C19A C 0.25770(19) 0.28729(18) 0.56128(7) 0.0205(4) Uani 1 1 d . . . . .
H19A H 0.343675 0.335636 0.558351 0.025 Uiso 1 1 calc R U . . .
H19B H 0.226190 0.211010 0.541827 0.025 Uiso 1 1 calc R U . . .
C20A C 0.18548(19) 0.35456(18) 0.54427(7) 0.0208(4) Uani 1 1 d . . . . .
H20A H 0.216766 0.430652 0.563820 0.025 Uiso 1 1 calc R U . . .
H20B H 0.099456 0.306041 0.547097 0.025 Uiso 1 1 calc R U . . .
C21A C 0.19114(19) 0.38261(18) 0.49539(7) 0.0200(4) Uani 1 1 d . . . . .
H21A H 0.159728 0.306539 0.475816 0.024 Uiso 1 1 calc R U . . .
H21B H 0.277140 0.431106 0.492539 0.024 Uiso 1 1 calc R U . . .
C22A C 0.11872(19) 0.45013(18) 0.47852(7) 0.0201(4) Uani 1 1 d . . . . .
H22A H 0.032699 0.401560 0.481332 0.024 Uiso 1 1 calc R U . . .
H22B H 0.150035 0.526115 0.498135 0.024 Uiso 1 1 calc R U . . .
C23A C 0.12442(19) 0.47848(18) 0.42963(7) 0.0204(4) Uani 1 1 d . . . . .
H23A H 0.210488 0.526772 0.426813 0.024 Uiso 1 1 calc R U . . .
H23B H 0.092892 0.402447 0.410023 0.024 Uiso 1 1 calc R U . . .
C24A C 0.05252(19) 0.54631(18) 0.41266(7) 0.0211(4) Uani 1 1 d . . . . .
H24A H 0.083901 0.622269 0.432302 0.025 Uiso 1 1 calc R U . . .
H24B H -0.033601 0.497938 0.415388 0.025 Uiso 1 1 calc R U . . .
C25A C 0.05861(19) 0.57488(18) 0.36375(7) 0.0211(4) Uani 1 1 d . . . . .
H25A H 0.144819 0.622266 0.360934 0.025 Uiso 1 1 calc R U . . .
H25B H 0.026160 0.498844 0.344064 0.025 Uiso 1 1 calc R U . . .
C26A C -0.0119(2) 0.64426(18) 0.34691(7) 0.0220(4) Uani 1 1 d . . . . .
H26A H -0.098031 0.596956 0.349842 0.026 Uiso 1 1 calc R U . . .
H26B H 0.020718 0.720358 0.366571 0.026 Uiso 1 1 calc R U . . .
C27A C -0.0064(2) 0.67270(19) 0.29808(7) 0.0235(4) Uani 1 1 d . . . . .
H27A H 0.079827 0.716842 0.294785 0.028 Uiso 1 1 calc R U . . .
H27B H -0.042647 0.596554 0.278226 0.028 Uiso 1 1 calc R U . . .
C28A C -0.0721(2) 0.7466(2) 0.28230(8) 0.0307(5) Uani 1 1 d . . . . .
H28A H -0.035423 0.823122 0.301977 0.037 Uiso 1 1 calc R U . . .
H28B H -0.158220 0.702843 0.285847 0.037 Uiso 1 1 calc R U . . .
C29A C -0.0675(3) 0.7741(2) 0.23323(9) 0.0418(6) Uani 1 1 d . . . . .
H29A H -0.106764 0.698962 0.213367 0.063 Uiso 1 1 calc R U . . .
H29B H 0.017421 0.818115 0.229438 0.063 Uiso 1 1 calc R U . . .
H29C H -0.110180 0.823058 0.225311 0.063 Uiso 1 1 calc R U . . .
C7A C 0.23213(19) 0.12784(18) 0.87723(7) 0.0217(4) Uani 1 1 d . . . . .
H7A H 0.194562 0.088034 0.847735 0.026 Uiso 1 1 calc R U . . .
C6A C 0.16752(19) 0.16676(19) 0.90201(8) 0.0256(5) Uani 1 1 d . . . . .
C5A C 0.22638(19) 0.22892(18) 0.94395(8) 0.0232(5) Uani 1 1 d . . . . .
H5A H 0.183790 0.256322 0.961313 0.028 Uiso 1 1 calc R U . . .
C10A C 0.0374(2) 0.1413(2) 0.88400(9) 0.0382(6) Uani 1 1 d . . . . .
H10A H 0.036488 0.203655 0.864820 0.057 Uiso 1 1 calc R U . . .
H10B H -0.003989 0.140702 0.909383 0.057 Uiso 1 1 calc R U . . .
H10C H -0.004673 0.063000 0.866121 0.057 Uiso 1 1 calc R U . . .
C1B C 0.7524(2) 0.2930(2) 1.10513(7) 0.0252(5) Uani 1 1 d . . . . .
H1BA H 0.741596 0.290074 1.137155 0.030 Uiso 1 1 calc R U . . .
H1BB H 0.838451 0.313068 1.104397 0.030 Uiso 1 1 calc R U . . .
C2B C 0.6712(2) 0.17128(19) 1.07935(7) 0.0233(5) Uani 1 1 d . . . . .
H2BA H 0.693056 0.109871 1.092601 0.028 Uiso 1 1 calc R U . . .
H2BB H 0.585165 0.148433 1.081225 0.028 Uiso 1 1 calc R U . . .
C4B C 0.71209(18) 0.08233(17) 0.96545(7) 0.0166(4) Uani 1 1 d . . . . .
C6B C 0.70684(19) -0.04683(17) 0.90201(7) 0.0204(4) Uani 1 1 d . . . . .
C10B C 0.6925(2) -0.16553(19) 0.88217(9) 0.0318(5) Uani 1 1 d . . . . .
H10D H 0.627991 -0.194926 0.855385 0.048 Uiso 1 1 calc R U . . .
H10E H 0.671142 -0.223601 0.904735 0.048 Uiso 1 1 calc R U . . .
H10F H 0.769175 -0.155163 0.873503 0.048 Uiso 1 1 calc R U . . .
C7B C 0.73719(17) 0.05070(17) 0.87629(7) 0.0171(4) Uani 1 1 d . . . . .
H7B H 0.742991 0.039452 0.845505 0.021 Uiso 1 1 calc R U . . .
C8B C 0.75926(17) 0.16371(16) 0.89401(6) 0.0141(4) Uani 1 1 d . . . . .
C11B C 0.79071(17) 0.26478(17) 0.86595(6) 0.0145(4) Uani 1 1 d . . . . .
H11B H 0.795865 0.338112 0.878220 0.017 Uiso 1 1 calc R U . . .
C12B C 0.83869(19) 0.36594(18) 0.80222(7) 0.0197(4) Uani 1 1 d . . . . .
H12C H 0.915523 0.388374 0.790698 0.024 Uiso 1 1 calc R U . . .
H12D H 0.849903 0.433224 0.823532 0.024 Uiso 1 1 calc R U . . .
C13B C 0.73675(19) 0.34475(17) 0.76289(7) 0.0195(4) Uani 1 1 d . . . . .
H13C H 0.660656 0.324603 0.774688 0.023 Uiso 1 1 calc R U . . .
H13D H 0.723755 0.275405 0.742309 0.023 Uiso 1 1 calc R U . . .
C14B C 0.76420(19) 0.45371(18) 0.73626(7) 0.0197(4) Uani 1 1 d . . . . .
H14C H 0.774927 0.522164 0.756822 0.024 Uiso 1 1 calc R U . . .
H14D H 0.841984 0.475323 0.725560 0.024 Uiso 1 1 calc R U . . .
C15B C 0.66613(19) 0.43472(18) 0.69573(7) 0.0203(4) Uani 1 1 d . . . . .
H15C H 0.587836 0.411462 0.706231 0.024 Uiso 1 1 calc R U . . .
H15D H 0.656743 0.367738 0.674680 0.024 Uiso 1 1 calc R U . . .
C16B C 0.69423(19) 0.54581(18) 0.67030(7) 0.0195(4) Uani 1 1 d . . . . .
H16C H 0.701282 0.611961 0.691219 0.023 Uiso 1 1 calc R U . . .
H16D H 0.773922 0.570470 0.660779 0.023 Uiso 1 1 calc R U . . .
C17B C 0.59897(19) 0.52772(17) 0.62867(7) 0.0188(4) Uani 1 1 d . . . . .
H17C H 0.519243 0.503327 0.638127 0.023 Uiso 1 1 calc R U . . .
H17D H 0.591816 0.461635 0.607686 0.023 Uiso 1 1 calc R U . . .
C18B C 0.62844(18) 0.63967(17) 0.60352(7) 0.0181(4) Uani 1 1 d . . . . .
H18C H 0.635549 0.705717 0.624514 0.022 Uiso 1 1 calc R U . . .
H18D H 0.708220 0.664091 0.594107 0.022 Uiso 1 1 calc R U . . .
C19B C 0.53332(19) 0.62183(17) 0.56181(7) 0.0179(4) Uani 1 1 d . . . . .
H19C H 0.453348 0.596512 0.571165 0.022 Uiso 1 1 calc R U . . .
H19D H 0.526909 0.556456 0.540645 0.022 Uiso 1 1 calc R U . . .
C20B C 0.56234(18) 0.73455(17) 0.53700(7) 0.0179(4) Uani 1 1 d . . . . .
H20C H 0.568617 0.799878 0.558160 0.022 Uiso 1 1 calc R U . . .
H20D H 0.642388 0.759947 0.527703 0.022 Uiso 1 1 calc R U . . .
C21B C 0.46747(18) 0.71673(17) 0.49528(7) 0.0178(4) Uani 1 1 d . . . . .
H21C H 0.387375 0.691163 0.504560 0.021 Uiso 1 1 calc R U . . .
H21D H 0.461332 0.651556 0.474080 0.021 Uiso 1 1 calc R U . . .
C22B C 0.49640(18) 0.82932(17) 0.47065(7) 0.0181(4) Uani 1 1 d . . . . .
H22C H 0.576734 0.855100 0.461551 0.022 Uiso 1 1 calc R U . . .
H22D H 0.502173 0.894335 0.491837 0.022 Uiso 1 1 calc R U . . .
C23B C 0.40206(19) 0.81192(17) 0.42868(7) 0.0180(4) Uani 1 1 d . . . . .
H23C H 0.395931 0.746614 0.407551 0.022 Uiso 1 1 calc R U . . .
H23D H 0.321806 0.786649 0.437788 0.022 Uiso 1 1 calc R U . . .
C24B C 0.43169(18) 0.92447(17) 0.40400(7) 0.0177(4) Uani 1 1 d . . . . .
H24C H 0.437393 0.989589 0.425114 0.021 Uiso 1 1 calc R U . . .
H24D H 0.512223 0.949989 0.395105 0.021 Uiso 1 1 calc R U . . .
C25B C 0.33824(19) 0.90760(17) 0.36187(7) 0.0187(4) Uani 1 1 d . . . . .
H25C H 0.332647 0.842712 0.340657 0.022 Uiso 1 1 calc R U . . .
H25D H 0.257633 0.882057 0.370696 0.022 Uiso 1 1 calc R U . . .
C26B C 0.36875(19) 1.02072(18) 0.33757(7) 0.0202(4) Uani 1 1 d . . . . .
H26C H 0.376599 1.086049 0.359120 0.024 Uiso 1 1 calc R U . . .
H26D H 0.448538 1.044994 0.328185 0.024 Uiso 1 1 calc R U . . .
C27B C 0.2749(2) 1.00661(18) 0.29604(7) 0.0219(4) Uani 1 1 d . . . . .
H27C H 0.194792 0.981537 0.305281 0.026 Uiso 1 1 calc R U . . .
H27D H 0.267762 0.942174 0.274223 0.026 Uiso 1 1 calc R U . . .
C28B C 0.3062(2) 1.1213(2) 0.27249(7) 0.0271(5) Uani 1 1 d . . . . .
H28C H 0.320437 1.187419 0.294999 0.033 Uiso 1 1 calc R U . . .
H28D H 0.382677 1.142373 0.260886 0.033 Uiso 1 1 calc R U . . .
C29B C 0.2077(2) 1.1107(2) 0.23353(8) 0.0344(6) Uani 1 1 d . . . . .
H29D H 0.194460 1.046786 0.210686 0.052 Uiso 1 1 calc R U . . .
H29E H 0.233091 1.186848 0.219924 0.052 Uiso 1 1 calc R U . . .
H29F H 0.132068 1.091698 0.244838 0.052 Uiso 1 1 calc R U . . .
C9B C 0.75036(17) 0.18357(16) 0.93972(7) 0.0145(4) Uani 1 1 d . . . . .
C1C C 0.8291(2) 0.50776(19) 1.09935(7) 0.0239(5) Uani 1 1 d . . . . .
H1CA H 0.866389 0.510042 1.131125 0.029 Uiso 1 1 calc R U . . .
H1CB H 0.800252 0.570367 1.097839 0.029 Uiso 1 1 calc R U . . .
C2C C 0.92404(19) 0.53464(19) 1.06941(7) 0.0226(4) Uani 1 1 d . . . . .
H2CA H 0.991431 0.615864 1.078694 0.027 Uiso 1 1 calc R U . . .
H2CB H 0.957810 0.475914 1.072364 0.027 Uiso 1 1 calc R U . . .
C9C C 0.76351(18) 0.54951(16) 0.92818(6) 0.0146(4) Uani 1 1 d . . . . .
C8C C 0.73724(18) 0.56418(17) 0.88150(7) 0.0167(4) Uani 1 1 d . . . . .
C11C C 0.61544(19) 0.48844(17) 0.85569(7) 0.0189(4) Uani 1 1 d . . . . .
H11C H 0.560773 0.423668 0.869433 0.023 Uiso 1 1 calc R U . . .
C12C C 0.4546(2) 0.4272(2) 0.79503(7) 0.0293(5) Uani 1 1 d . . . . .
H12E H 0.411049 0.378618 0.818007 0.035 Uiso 1 1 calc R U . . .
H12F H 0.453308 0.371847 0.770592 0.035 Uiso 1 1 calc R U . . .
C13C C 0.3901(2) 0.5005(2) 0.77545(7) 0.0292(5) Uani 1 1 d . . . . .
H13E H 0.301281 0.450881 0.772466 0.035 Uiso 1 1 calc R U . . .
H13F H 0.413333 0.571022 0.797228 0.035 Uiso 1 1 calc R U . . .
C14C C 0.4180(2) 0.54412(19) 0.72957(7) 0.0231(4) Uani 1 1 d . . . . .
H14E H 0.506470 0.595200 0.732374 0.028 Uiso 1 1 calc R U . . .
H14F H 0.395132 0.474149 0.707566 0.028 Uiso 1 1 calc R U . . .
C15C C 0.3502(2) 0.61514(19) 0.71170(7) 0.0230(4) Uani 1 1 d . . . . .
H15E H 0.382212 0.690879 0.731525 0.028 Uiso 1 1 calc R U . . .
H15F H 0.263251 0.568580 0.713647 0.028 Uiso 1 1 calc R U . . .
C16C C 0.35987(19) 0.64508(19) 0.66303(7) 0.0210(4) Uani 1 1 d . . . . .
H16E H 0.446541 0.693641 0.661113 0.025 Uiso 1 1 calc R U . . .
H16F H 0.329470 0.569648 0.643161 0.025 Uiso 1 1 calc R U . . .
C17C C 0.28878(19) 0.71355(18) 0.64571(7) 0.0208(4) Uani 1 1 d . . . . .
H17E H 0.321185 0.790191 0.665007 0.025 Uiso 1 1 calc R U . . .
H17F H 0.202734 0.666223 0.648749 0.025 Uiso 1 1 calc R U . . .
C18C C 0.29395(19) 0.74035(18) 0.59658(7) 0.0199(4) Uani 1 1 d . . . . .
H18E H 0.379872 0.788647 0.593585 0.024 Uiso 1 1 calc R U . . .
H18F H 0.262449 0.663829 0.577288 0.024 Uiso 1 1 calc R U . . .
C19C C 0.22137(19) 0.80746(18) 0.57934(7) 0.0200(4) Uani 1 1 d . . . . .
H19E H 0.252734 0.883824 0.598723 0.024 Uiso 1 1 calc R U . . .
H19F H 0.135440 0.759030 0.582298 0.024 Uiso 1 1 calc R U . . .
C20C C 0.22651(19) 0.83487(18) 0.53015(7) 0.0195(4) Uani 1 1 d . . . . .
H20E H 0.312447 0.883185 0.527184 0.023 Uiso 1 1 calc R U . . .
H20F H 0.195012 0.758494 0.510763 0.023 Uiso 1 1 calc R U . . .
C21C C 0.15410(19) 0.90213(18) 0.51296(7) 0.0200(4) Uani 1 1 d . . . . .
H21E H 0.185481 0.978403 0.532402 0.024 Uiso 1 1 calc R U . . .
H21F H 0.068136 0.853719 0.515878 0.024 Uiso 1 1 calc R U . . .
C22C C 0.15936(19) 0.92975(18) 0.46396(7) 0.0199(4) Uani 1 1 d . . . . .
H22E H 0.127652 0.853440 0.444507 0.024 Uiso 1 1 calc R U . . .
H22F H 0.245359 0.977845 0.461017 0.024 Uiso 1 1 calc R U . . .
C23C C 0.08739(19) 0.99749(18) 0.44680(7) 0.0205(4) Uani 1 1 d . . . . .
H23E H 0.119139 1.073863 0.466212 0.025 Uiso 1 1 calc R U . . .
H23F H 0.001385 0.949444 0.449742 0.025 Uiso 1 1 calc R U . . .
C24C C 0.09276(19) 1.02495(18) 0.39764(7) 0.0207(4) Uani 1 1 d . . . . .
H24E H 0.178798 1.072706 0.394678 0.025 Uiso 1 1 calc R U . . .
H24F H 0.060738 0.948541 0.378221 0.025 Uiso 1 1 calc R U . . .
C25C C 0.0212(2) 1.09318(18) 0.38042(7) 0.0218(4) Uani 1 1 d . . . . .
H25E H -0.064783 1.045667 0.383566 0.026 Uiso 1 1 calc R U . . .
H25F H 0.053527 1.169831 0.399714 0.026 Uiso 1 1 calc R U . . .
C26C C 0.0259(2) 1.11988(18) 0.33124(7) 0.0224(4) Uani 1 1 d . . . . .
H26E H -0.010582 1.043085 0.311778 0.027 Uiso 1 1 calc R U . . .
H26F H 0.112006 1.163614 0.327745 0.027 Uiso 1 1 calc R U . . .
C27C C -0.0402(2) 1.19376(19) 0.31481(7) 0.0232(4) Uani 1 1 d . . . . .
H27E H -0.126134 1.150407 0.318622 0.028 Uiso 1 1 calc R U . . .
H27F H -0.003203 1.270880 0.334092 0.028 Uiso 1 1 calc R U . . .
C28C C -0.0368(2) 1.2195(2) 0.26568(7) 0.0272(5) Uani 1 1 d . . . . .
H28E H -0.078098 1.142560 0.246196 0.033 Uiso 1 1 calc R U . . .
H28F H 0.048986 1.258873 0.261424 0.033 Uiso 1 1 calc R U . . .
C29C C -0.0971(2) 1.2991(2) 0.25045(8) 0.0331(5) Uani 1 1 d . . . . .
H29G H -0.091696 1.312531 0.218646 0.050 Uiso 1 1 calc R U . . .
H29H H -0.055627 1.376129 0.269144 0.050 Uiso 1 1 calc R U . . .
H29I H -0.182707 1.259707 0.253744 0.050 Uiso 1 1 calc R U . . .
C7C C 0.82545(19) 0.65117(17) 0.86122(7) 0.0196(4) Uani 1 1 d . . . . .
H7C H 0.806494 0.658099 0.829880 0.023 Uiso 1 1 calc R U . . .
C6C C 0.9399(2) 0.72811(18) 0.88495(8) 0.0230(5) Uani 1 1 d . . . . .
C10C C 1.0307(2) 0.8264(2) 0.86232(9) 0.0324(5) Uani 1 1 d . . . . .
H10G H 1.065464 0.791400 0.842563 0.049 Uiso 1 1 calc R U . . .
H10H H 1.095747 0.884642 0.885494 0.049 Uiso 1 1 calc R U . . .
H10I H 0.989595 0.866756 0.844268 0.049 Uiso 1 1 calc R U . . .
C5C C 0.96665(19) 0.71326(18) 0.93026(7) 0.0213(4) Uani 1 1 d . . . . .
H5C H 1.044368 0.765394 0.947182 0.026 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0250
0.00 0.00 -1.00 0.0140
1.00 -2.00 0.00 0.1790
-1.00 2.00 0.00 0.2080
1.00 0.00 2.00 0.0570
-1.00 0.00 -2.00 0.0330
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
O1A Yb1 N2B 85.02(5) . . ?
O1A Yb1 O1B 86.93(5) . . ?
O1A Yb1 O1C 87.40(5) . . ?
O1A Yb1 N1 127.97(5) . . ?
O1A Yb1 N2A 75.11(5) . . ?
O1A Yb1 N2C 161.46(5) . . ?
N2B Yb1 N1 69.19(5) . . ?
N2B Yb1 N2C 110.18(6) . . ?
O1B Yb1 N2B 74.82(5) . . ?
O1B Yb1 O1C 88.80(5) . . ?
O1B Yb1 N1 125.20(5) . . ?
O1B Yb1 N2A 162.00(5) . . ?
O1B Yb1 N2C 86.98(5) . . ?
O1C Yb1 N2B 162.27(5) . . ?
O1C Yb1 N1 127.42(5) . . ?
O1C Yb1 N2A 89.15(5) . . ?
O1C Yb1 N2C 74.98(5) . . ?
N2A Yb1 N2B 104.29(5) . . ?
N2A Yb1 N1 69.17(5) . . ?
N2A Yb1 N2C 109.72(5) . . ?
N2C Yb1 N1 69.18(6) . . ?
C9A O1A Yb1 136.25(12) . . ?
C3B N2B Yb1 125.93(13) . . ?
C3B N2B C2B 117.97(17) . . ?
C2B N2B Yb1 115.74(12) . . ?
C9B O1B Yb1 128.63(12) . . ?
C9C O1C Yb1 133.24(12) . . ?
C1A N1 Yb1 109.68(12) . . ?
C1A N1 C1B 109.44(16) . . ?
C1A N1 C1C 109.51(16) . . ?
C1B N1 Yb1 108.98(12) . . ?
C1C N1 Yb1 109.57(12) . . ?
C1C N1 C1B 109.66(16) . . ?
C3A N2A Yb1 128.91(13) . . ?
C3A N2A C2A 117.32(16) . . ?
C2A N2A Yb1 113.76(12) . . ?
N2A C3A H3A 117.0 . . ?
N2A C3A C4A 126.09(18) . . ?
C4A C3A H3A 117.0 . . ?
C11A N3A C12A 117.1(2) . . ?
N2B C3B H3B 117.2 . . ?
N2B C3B C4B 125.67(18) . . ?
C4B C3B H3B 117.2 . . ?
C4B C5B H5B 118.7 . . ?
C6B C5B H5B 118.7 . . ?
C6B C5B C4B 122.61(18) . . ?
C11B N3B C12B 116.32(16) . . ?
C3C N2C Yb1 127.69(14) . . ?
C3C N2C C2C 117.07(18) . . ?
C2C N2C Yb1 115.13(13) . . ?
N2C C3C H3C 116.9 . . ?
N2C C3C C4C 126.24(19) . . ?
C4C C3C H3C 116.9 . . ?
C9C C4C C3C 122.96(18) . . ?
C5C C4C C3C 117.31(19) . . ?
C5C C4C C9C 119.73(19) . . ?
C11C N3C C12C 116.87(18) . . ?
N1 C1A H1AA 109.4 . . ?
N1 C1A H1AB 109.4 . . ?
N1 C1A C2A 111.01(16) . . ?
H1AA C1A H1AB 108.0 . . ?
C2A C1A H1AA 109.4 . . ?
C2A C1A H1AB 109.4 . . ?
N2A C2A C1A 108.42(16) . . ?
N2A C2A H2AA 110.0 . . ?
N2A C2A H2AB 110.0 . . ?
C1A C2A H2AA 110.0 . . ?
C1A C2A H2AB 110.0 . . ?
H2AA C2A H2AB 108.4 . . ?
C9A C4A C3A 122.75(18) . . ?
C5A C4A C3A 117.72(18) . . ?
C5A C4A C9A 119.53(19) . . ?
O1A C9A C4A 122.44(18) . . ?
O1A C9A C8A 120.12(17) . . ?
C4A C9A C8A 117.40(18) . . ?
C9A C8A C11A 117.93(18) . . ?
C7A C8A C9A 120.35(18) . . ?
C7A C8A C11A 121.71(19) . . ?
N3A C11A C8A 123.8(2) . . ?
N3A C11A H11A 118.1 . . ?
C8A C11A H11A 118.1 . . ?
N3A C12A H12A 108.6 . . ?
N3A C12A H12B 108.6 . . ?
H12A C12A H12B 107.6 . . ?
C13A C12A N3A 114.5(2) . . ?
C13A C12A H12A 108.6 . . ?
C13A C12A H12B 108.6 . . ?
C12A C13A H13A 107.1 . . ?
C12A C13A H13B 107.1 . . ?
H13A C13A H13B 106.8 . . ?
C14A C13A C12A 120.9(2) . . ?
C14A C13A H13A 107.1 . . ?
C14A C13A H13B 107.1 . . ?
C13A C14A H14A 107.8 . . ?
C13A C14A H14B 107.8 . . ?
C13A C14A C15A 118.2(2) . . ?
H14A C14A H14B 107.1 . . ?
C15A C14A H14A 107.8 . . ?
C15A C14A H14B 107.8 . . ?
C14A C15A H15A 108.7 . . ?
C14A C15A H15B 108.7 . . ?
C14A C15A C16A 114.13(18) . . ?
H15A C15A H15B 107.6 . . ?
C16A C15A H15A 108.7 . . ?
C16A C15A H15B 108.7 . . ?
C15A C16A H16A 108.4 . . ?
C15A C16A H16B 108.4 . . ?
C15A C16A C17A 115.32(18) . . ?
H16A C16A H16B 107.5 . . ?
C17A C16A H16A 108.4 . . ?
C17A C16A H16B 108.4 . . ?
C16A C17A H17A 108.9 . . ?
C16A C17A H17B 108.9 . . ?
C16A C17A C18A 113.36(17) . . ?
H17A C17A H17B 107.7 . . ?
C18A C17A H17A 108.9 . . ?
C18A C17A H17B 108.9 . . ?
C17A C18A H18A 108.6 . . ?
C17A C18A H18B 108.6 . . ?
C17A C18A C19A 114.45(17) . . ?
H18A C18A H18B 107.6 . . ?
C19A C18A H18A 108.6 . . ?
C19A C18A H18B 108.6 . . ?
C18A C19A H19A 108.9 . . ?
C18A C19A H19B 108.9 . . ?
H19A C19A H19B 107.7 . . ?
C20A C19A C18A 113.55(17) . . ?
C20A C19A H19A 108.9 . . ?
C20A C19A H19B 108.9 . . ?
C19A C20A H20A 108.8 . . ?
C19A C20A H20B 108.8 . . ?
C19A C20A C21A 113.67(17) . . ?
H20A C20A H20B 107.7 . . ?
C21A C20A H20A 108.8 . . ?
C21A C20A H20B 108.8 . . ?
C20A C21A H21A 108.9 . . ?
C20A C21A H21B 108.9 . . ?
C20A C21A C22A 113.47(17) . . ?
H21A C21A H21B 107.7 . . ?
C22A C21A H21A 108.9 . . ?
C22A C21A H21B 108.9 . . ?
C21A C22A H22A 108.9 . . ?
C21A C22A H22B 108.9 . . ?
H22A C22A H22B 107.7 . . ?
C23A C22A C21A 113.56(17) . . ?
C23A C22A H22A 108.9 . . ?
C23A C22A H22B 108.9 . . ?
C22A C23A H23A 108.8 . . ?
C22A C23A H23B 108.8 . . ?
H23A C23A H23B 107.7 . . ?
C24A C23A C22A 113.76(17) . . ?
C24A C23A H23A 108.8 . . ?
C24A C23A H23B 108.8 . . ?
C23A C24A H24A 108.8 . . ?
C23A C24A H24B 108.8 . . ?
C23A C24A C25A 113.67(17) . . ?
H24A C24A H24B 107.7 . . ?
C25A C24A H24A 108.8 . . ?
C25A C24A H24B 108.8 . . ?
C24A C25A H25A 108.8 . . ?
C24A C25A H25B 108.8 . . ?
H25A C25A H25B 107.7 . . ?
C26A C25A C24A 113.74(17) . . ?
C26A C25A H25A 108.8 . . ?
C26A C25A H25B 108.8 . . ?
C25A C26A H26A 108.8 . . ?
C25A C26A H26B 108.8 . . ?
H26A C26A H26B 107.7 . . ?
C27A C26A C25A 113.96(17) . . ?
C27A C26A H26A 108.8 . . ?
C27A C26A H26B 108.8 . . ?
C26A C27A H27A 108.9 . . ?
C26A C27A H27B 108.9 . . ?
H27A C27A H27B 107.7 . . ?
C28A C27A C26A 113.55(18) . . ?
C28A C27A H27A 108.9 . . ?
C28A C27A H27B 108.9 . . ?
C27A C28A H28A 108.9 . . ?
C27A C28A H28B 108.9 . . ?
C27A C28A C29A 113.5(2) . . ?
H28A C28A H28B 107.7 . . ?
C29A C28A H28A 108.9 . . ?
C29A C28A H28B 108.9 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C8A C7A H7A 118.8 . . ?
C8A C7A C6A 122.4(2) . . ?
C6A C7A H7A 118.8 . . ?
C7A C6A C10A 121.5(2) . . ?
C5A C6A C7A 117.48(19) . . ?
C5A C6A C10A 121.0(2) . . ?
C4A C5A H5A 118.7 . . ?
C6A C5A C4A 122.7(2) . . ?
C6A C5A H5A 118.7 . . ?
C6A C10A H10A 109.5 . . ?
C6A C10A H10B 109.5 . . ?
C6A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N1 C1B H1BA 109.4 . . ?
N1 C1B H1BB 109.4 . . ?
N1 C1B C2B 111.29(17) . . ?
H1BA C1B H1BB 108.0 . . ?
C2B C1B H1BA 109.4 . . ?
C2B C1B H1BB 109.4 . . ?
N2B C2B C1B 108.33(17) . . ?
N2B C2B H2BA 110.0 . . ?
N2B C2B H2BB 110.0 . . ?
C1B C2B H2BA 110.0 . . ?
C1B C2B H2BB 110.0 . . ?
H2BA C2B H2BB 108.4 . . ?
C5B C4B C3B 117.86(17) . . ?
C5B C4B C9B 119.52(18) . . ?
C9B C4B C3B 122.60(17) . . ?
C5B C6B C10B 122.16(19) . . ?
C5B C6B C7B 117.45(18) . . ?
C7B C6B C10B 120.36(19) . . ?
C6B C10B H10D 109.5 . . ?
C6B C10B H10E 109.5 . . ?
C6B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C6B C7B H7B 118.8 . . ?
C8B C7B C6B 122.42(19) . . ?
C8B C7B H7B 118.8 . . ?
C7B C8B C11B 121.13(17) . . ?
C7B C8B C9B 120.34(17) . . ?
C9B C8B C11B 118.52(16) . . ?
N3B C11B C8B 122.93(17) . . ?
N3B C11B H11B 118.5 . . ?
C8B C11B H11B 118.5 . . ?
N3B C12B H12C 109.4 . . ?
N3B C12B H12D 109.4 . . ?
N3B C12B C13B 110.96(17) . . ?
H12C C12B H12D 108.0 . . ?
C13B C12B H12C 109.4 . . ?
C13B C12B H12D 109.4 . . ?
C12B C13B H13C 109.1 . . ?
C12B C13B H13D 109.1 . . ?
C12B C13B C14B 112.38(17) . . ?
H13C C13B H13D 107.9 . . ?
C14B C13B H13C 109.1 . . ?
C14B C13B H13D 109.1 . . ?
C13B C14B H14C 108.8 . . ?
C13B C14B H14D 108.8 . . ?
H14C C14B H14D 107.7 . . ?
C15B C14B C13B 113.98(17) . . ?
C15B C14B H14C 108.8 . . ?
C15B C14B H14D 108.8 . . ?
C14B C15B H15C 109.0 . . ?
C14B C15B H15D 109.0 . . ?
C14B C15B C16B 113.00(17) . . ?
H15C C15B H15D 107.8 . . ?
C16B C15B H15C 109.0 . . ?
C16B C15B H15D 109.0 . . ?
C15B C16B H16C 108.8 . . ?
C15B C16B H16D 108.8 . . ?
H16C C16B H16D 107.7 . . ?
C17B C16B C15B 113.92(17) . . ?
C17B C16B H16C 108.8 . . ?
C17B C16B H16D 108.8 . . ?
C16B C17B H17C 108.9 . . ?
C16B C17B H17D 108.9 . . ?
C16B C17B C18B 113.32(17) . . ?
H17C C17B H17D 107.7 . . ?
C18B C17B H17C 108.9 . . ?
C18B C17B H17D 108.9 . . ?
C17B C18B H18C 108.9 . . ?
C17B C18B H18D 108.9 . . ?
H18C C18B H18D 107.7 . . ?
C19B C18B C17B 113.45(17) . . ?
C19B C18B H18C 108.9 . . ?
C19B C18B H18D 108.9 . . ?
C18B C19B H19C 108.9 . . ?
C18B C19B H19D 108.9 . . ?
C18B C19B C20B 113.33(17) . . ?
H19C C19B H19D 107.7 . . ?
C20B C19B H19C 108.9 . . ?
C20B C19B H19D 108.9 . . ?
C19B C20B H20C 108.9 . . ?
C19B C20B H20D 108.9 . . ?
H20C C20B H20D 107.7 . . ?
C21B C20B C19B 113.36(17) . . ?
C21B C20B H20C 108.9 . . ?
C21B C20B H20D 108.9 . . ?
C20B C21B H21C 108.9 . . ?
C20B C21B H21D 108.9 . . ?
C20B C21B C22B 113.29(17) . . ?
H21C C21B H21D 107.7 . . ?
C22B C21B H21C 108.9 . . ?
C22B C21B H21D 108.9 . . ?
C21B C22B H22C 108.9 . . ?
C21B C22B H22D 108.9 . . ?
C21B C22B C23B 113.56(17) . . ?
H22C C22B H22D 107.7 . . ?
C23B C22B H22C 108.9 . . ?
C23B C22B H22D 108.9 . . ?
C22B C23B H23C 108.9 . . ?
C22B C23B H23D 108.9 . . ?
H23C C23B H23D 107.7 . . ?
C24B C23B C22B 113.41(17) . . ?
C24B C23B H23C 108.9 . . ?
C24B C23B H23D 108.9 . . ?
C23B C24B H24C 108.8 . . ?
C23B C24B H24D 108.8 . . ?
H24C C24B H24D 107.7 . . ?
C25B C24B C23B 113.72(17) . . ?
C25B C24B H24C 108.8 . . ?
C25B C24B H24D 108.8 . . ?
C24B C25B H25C 108.9 . . ?
C24B C25B H25D 108.9 . . ?
H25C C25B H25D 107.7 . . ?
C26B C25B C24B 113.21(17) . . ?
C26B C25B H25C 108.9 . . ?
C26B C25B H25D 108.9 . . ?
C25B C26B H26C 108.7 . . ?
C25B C26B H26D 108.7 . . ?
H26C C26B H26D 107.6 . . ?
C27B C26B C25B 114.03(17) . . ?
C27B C26B H26C 108.7 . . ?
C27B C26B H26D 108.7 . . ?
C26B C27B H27C 108.9 . . ?
C26B C27B H27D 108.9 . . ?
C26B C27B C28B 113.28(18) . . ?
H27C C27B H27D 107.7 . . ?
C28B C27B H27C 108.9 . . ?
C28B C27B H27D 108.9 . . ?
C27B C28B H28C 108.9 . . ?
C27B C28B H28D 108.9 . . ?
H28C C28B H28D 107.7 . . ?
C29B C28B C27B 113.4(2) . . ?
C29B C28B H28C 108.9 . . ?
C29B C28B H28D 108.9 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
O1B C9B C4B 121.88(17) . . ?
O1B C9B C8B 120.64(17) . . ?
C8B C9B C4B 117.47(17) . . ?
N1 C1C H1CA 109.3 . . ?
N1 C1C H1CB 109.3 . . ?
N1 C1C C2C 111.62(16) . . ?
H1CA C1C H1CB 108.0 . . ?
C2C C1C H1CA 109.3 . . ?
C2C C1C H1CB 109.3 . . ?
N2C C2C C1C 108.51(17) . . ?
N2C C2C H2CA 110.0 . . ?
N2C C2C H2CB 110.0 . . ?
C1C C2C H2CA 110.0 . . ?
C1C C2C H2CB 110.0 . . ?
H2CA C2C H2CB 108.4 . . ?
O1C C9C C4C 121.86(17) . . ?
O1C C9C C8C 120.60(18) . . ?
C4C C9C C8C 117.50(17) . . ?
C9C C8C C11C 118.95(18) . . ?
C7C C8C C9C 120.19(19) . . ?
C7C C8C C11C 120.84(18) . . ?
N3C C11C C8C 122.86(19) . . ?
N3C C11C H11C 118.6 . . ?
C8C C11C H11C 118.6 . . ?
N3C C12C H12E 109.5 . . ?
N3C C12C H12F 109.5 . . ?
N3C C12C C13C 110.64(18) . . ?
H12E C12C H12F 108.1 . . ?
C13C C12C H12E 109.5 . . ?
C13C C12C H12F 109.5 . . ?
C12C C13C H13E 108.6 . . ?
C12C C13C H13F 108.6 . . ?
H13E C13C H13F 107.5 . . ?
C14C C13C C12C 114.79(19) . . ?
C14C C13C H13E 108.6 . . ?
C14C C13C H13F 108.6 . . ?
C13C C14C H14E 109.1 . . ?
C13C C14C H14F 109.1 . . ?
H14E C14C H14F 107.9 . . ?
C15C C14C C13C 112.30(18) . . ?
C15C C14C H14E 109.1 . . ?
C15C C14C H14F 109.1 . . ?
C14C C15C H15E 108.7 . . ?
C14C C15C H15F 108.7 . . ?
C14C C15C C16C 114.43(17) . . ?
H15E C15C H15F 107.6 . . ?
C16C C15C H15E 108.7 . . ?
C16C C15C H15F 108.7 . . ?
C15C C16C H16E 108.9 . . ?
C15C C16C H16F 108.9 . . ?
H16E C16C H16F 107.7 . . ?
C17C C16C C15C 113.25(17) . . ?
C17C C16C H16E 108.9 . . ?
C17C C16C H16F 108.9 . . ?
C16C C17C H17E 108.8 . . ?
C16C C17C H17F 108.8 . . ?
C16C C17C C18C 113.88(17) . . ?
H17E C17C H17F 107.7 . . ?
C18C C17C H17E 108.8 . . ?
C18C C17C H17F 108.8 . . ?
C17C C18C H18E 108.9 . . ?
C17C C18C H18F 108.9 . . ?
H18E C18C H18F 107.7 . . ?
C19C C18C C17C 113.56(17) . . ?
C19C C18C H18E 108.9 . . ?
C19C C18C H18F 108.9 . . ?
C18C C19C H19E 108.8 . . ?
C18C C19C H19F 108.8 . . ?
C18C C19C C20C 113.80(17) . . ?
H19E C19C H19F 107.7 . . ?
C20C C19C H19E 108.8 . . ?
C20C C19C H19F 108.8 . . ?
C19C C20C H20E 108.8 . . ?
C19C C20C H20F 108.8 . . ?
H20E C20C H20F 107.7 . . ?
C21C C20C C19C 113.77(17) . . ?
C21C C20C H20E 108.8 . . ?
C21C C20C H20F 108.8 . . ?
C20C C21C H21E 108.8 . . ?
C20C C21C H21F 108.8 . . ?
C20C C21C C22C 113.83(17) . . ?
H21E C21C H21F 107.7 . . ?
C22C C21C H21E 108.8 . . ?
C22C C21C H21F 108.8 . . ?
C21C C22C H22E 108.8 . . ?
C21C C22C H22F 108.8 . . ?
C21C C22C C23C 113.86(17) . . ?
H22E C22C H22F 107.7 . . ?
C23C C22C H22E 108.8 . . ?
C23C C22C H22F 108.8 . . ?
C22C C23C H23E 108.8 . . ?
C22C C23C H23F 108.8 . . ?
C22C C23C C24C 113.72(17) . . ?
H23E C23C H23F 107.7 . . ?
C24C C23C H23E 108.8 . . ?
C24C C23C H23F 108.8 . . ?
C23C C24C H24E 108.8 . . ?
C23C C24C H24F 108.8 . . ?
H24E C24C H24F 107.7 . . ?
C25C C24C C23C 113.83(17) . . ?
C25C C24C H24E 108.8 . . ?
C25C C24C H24F 108.8 . . ?
C24C C25C H25E 108.8 . . ?
C24C C25C H25F 108.8 . . ?
H25E C25C H25F 107.7 . . ?
C26C C25C C24C 113.81(17) . . ?
C26C C25C H25E 108.8 . . ?
C26C C25C H25F 108.8 . . ?
C25C C26C H26E 108.8 . . ?
C25C C26C H26F 108.8 . . ?
C25C C26C C27C 113.76(17) . . ?
H26E C26C H26F 107.7 . . ?
C27C C26C H26E 108.8 . . ?
C27C C26C H26F 108.8 . . ?
C26C C27C H27E 108.8 . . ?
C26C C27C H27F 108.8 . . ?
H27E C27C H27F 107.7 . . ?
C28C C27C C26C 113.90(18) . . ?
C28C C27C H27E 108.8 . . ?
C28C C27C H27F 108.8 . . ?
C27C C28C H28E 108.9 . . ?
C27C C28C H28F 108.9 . . ?
C27C C28C C29C 113.36(19) . . ?
H28E C28C H28F 107.7 . . ?
C29C C28C H28E 108.9 . . ?
C29C C28C H28F 108.9 . . ?
C28C C29C H29G 109.5 . . ?
C28C C29C H29H 109.5 . . ?
C28C C29C H29I 109.5 . . ?
H29G C29C H29H 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C8C C7C H7C 118.7 . . ?
C6C C7C C8C 122.6(2) . . ?
C6C C7C H7C 118.7 . . ?
C7C C6C C10C 121.0(2) . . ?
C5C C6C C7C 117.51(19) . . ?
C5C C6C C10C 121.5(2) . . ?
C6C C10C H10G 109.5 . . ?
C6C C10C H10H 109.5 . . ?
C6C C10C H10I 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C4C C5C H5C 118.8 . . ?
C6C C5C C4C 122.3(2) . . ?
C6C C5C H5C 118.8 . . ?
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 O1A 2.1511(14) . ?
Yb1 N2B 2.4179(16) . ?
Yb1 O1B 2.1552(13) . ?
Yb1 O1C 2.1629(13) . ?
Yb1 N1 2.6124(16) . ?
Yb1 N2A 2.4173(16) . ?
Yb1 N2C 2.4194(17) . ?
O1A C9A 1.300(2) . ?
N2B C3B 1.282(3) . ?
N2B C2B 1.468(2) . ?
O1B C9B 1.308(2) . ?
O1C C9C 1.307(2) . ?
N1 C1A 1.488(3) . ?
N1 C1B 1.492(3) . ?
N1 C1C 1.490(3) . ?
N2A C3A 1.286(3) . ?
N2A C2A 1.469(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.446(3) . ?
N3A C11A 1.256(3) . ?
N3A C12A 1.462(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.447(3) . ?
C5B H5B 0.9500 . ?
C5B C4B 1.402(3) . ?
C5B C6B 1.382(3) . ?
N3B C11B 1.268(3) . ?
N3B C12B 1.464(2) . ?
N2C C3C 1.284(3) . ?
N2C C2C 1.468(3) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.449(3) . ?
C4C C9C 1.420(3) . ?
C4C C5C 1.409(3) . ?
N3C C11C 1.273(3) . ?
N3C C12C 1.454(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.514(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C4A C9A 1.420(3) . ?
C4A C5A 1.406(3) . ?
C9A C8A 1.428(3) . ?
C8A C11A 1.468(3) . ?
C8A C7A 1.386(3) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.456(4) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.453(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.500(3) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.507(3) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.513(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.519(3) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.520(3) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.519(3) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.521(3) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.523(3) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.522(3) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.521(3) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.523(3) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.523(3) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.520(3) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.517(3) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.524(3) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.392(3) . ?
C6A C5A 1.381(3) . ?
C6A C10A 1.513(3) . ?
C5A H5A 0.9500 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.515(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C4B C9B 1.429(3) . ?
C6B C10B 1.508(3) . ?
C6B C7B 1.394(3) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.389(3) . ?
C8B C11B 1.471(3) . ?
C8B C9B 1.418(3) . ?
C11B H11B 0.9500 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.521(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.524(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.520(3) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.525(3) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.524(3) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.527(3) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.525(3) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.530(3) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B C21B 1.524(3) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.526(3) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.526(3) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.526(3) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25B 1.525(3) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.524(3) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.523(3) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.527(3) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B C29B 1.518(3) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.517(3) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C9C C8C 1.424(3) . ?
C8C C11C 1.466(3) . ?
C8C C7C 1.392(3) . ?
C11C H11C 0.9500 . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C12C C13C 1.531(3) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C13C C14C 1.524(3) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C14C C15C 1.522(3) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C15C C16C 1.525(3) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C16C C17C 1.523(3) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C17C C18C 1.524(3) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C18C C19C 1.523(3) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C19C C20C 1.527(3) . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
C20C C21C 1.522(3) . ?
C21C H21E 0.9900 . ?
C21C H21F 0.9900 . ?
C21C C22C 1.523(3) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C22C C23C 1.523(3) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C23C C24C 1.527(3) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
C24C C25C 1.524(3) . ?
C25C H25E 0.9900 . ?
C25C H25F 0.9900 . ?
C25C C26C 1.525(3) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C26C C27C 1.525(3) . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?
C27C C28C 1.519(3) . ?
C28C H28E 0.9900 . ?
C28C H28F 0.9900 . ?
C28C C29C 1.523(3) . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
C7C H7C 0.9500 . ?
C7C C6C 1.387(3) . ?
C6C C10C 1.514(3) . ?
C6C C5C 1.387(3) . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C5C H5C 0.9500 . ?
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 O1A C9A C4A -37.1(3) . . . . ?
Yb1 O1A C9A C8A 145.30(15) . . . . ?
Yb1 N2B C3B C4B 8.3(3) . . . . ?
Yb1 N2B C2B C1B -48.0(2) . . . . ?
Yb1 O1B C9B C4B -48.8(2) . . . . ?
Yb1 O1B C9B C8B 132.61(15) . . . . ?
Yb1 O1C C9C C4C -42.8(2) . . . . ?
Yb1 O1C C9C C8C 139.45(14) . . . . ?
Yb1 N1 C1A C2A -35.5(2) . . . . ?
Yb1 N1 C1B C2B -39.59(19) . . . . ?
Yb1 N1 C1C C2C -36.66(19) . . . . ?
Yb1 N2A C3A C4A 1.3(3) . . . . ?
Yb1 N2A C2A C1A -52.90(19) . . . . ?
Yb1 N2C C3C C4C 4.8(3) . . . . ?
Yb1 N2C C2C C1C -49.65(19) . . . . ?
O1A C9A C8A C11A -5.2(3) . . . . ?
O1A C9A C8A C7A 175.38(17) . . . . ?
N2B C3B C4B C5B -168.3(2) . . . . ?
N2B C3B C4B C9B 13.4(3) . . . . ?
O1C C9C C8C C11C -2.7(3) . . . . ?
O1C C9C C8C C7C 175.80(16) . . . . ?
N1 C1A C2A N2A 58.8(2) . . . . ?
N1 C1B C2B N2B 58.3(2) . . . . ?
N1 C1C C2C N2C 57.3(2) . . . . ?
N2A C3A C4A C9A 8.2(3) . . . . ?
N2A C3A C4A C5A -172.06(19) . . . . ?
C3A N2A C2A C1A 127.84(19) . . . . ?
C3A C4A C9A O1A 6.9(3) . . . . ?
C3A C4A C9A C8A -175.43(17) . . . . ?
C3A C4A C5A C6A 176.53(19) . . . . ?
N3A C12A C13A C14A 26.2(5) . . . . ?
C3B N2B C2B C1B 138.40(19) . . . . ?
C3B C4B C9B O1B 4.4(3) . . . . ?
C3B C4B C9B C8B -176.97(18) . . . . ?
C5B C4B C9B O1B -173.84(18) . . . . ?
C5B C4B C9B C8B 4.8(3) . . . . ?
C5B C6B C7B C8B 2.6(3) . . . . ?
N3B C12B C13B C14B -178.11(16) . . . . ?
N2C C3C C4C C9C 10.0(3) . . . . ?
N2C C3C C4C C5C -170.48(19) . . . . ?
C3C N2C C2C C1C 134.00(19) . . . . ?
C3C C4C C9C O1C 6.3(3) . . . . ?
C3C C4C C9C C8C -175.92(17) . . . . ?
C3C C4C C5C C6C 176.56(17) . . . . ?
C4C C9C C8C C11C 179.46(16) . . . . ?
C4C C9C C8C C7C -2.0(3) . . . . ?
N3C C12C C13C C14C 79.7(2) . . . . ?
C1A N1 C1B C2B 80.3(2) . . . . ?
C1A N1 C1C C2C -157.00(17) . . . . ?
C2A N2A C3A C4A -179.54(17) . . . . ?
C4A C9A C8A C11A 177.04(17) . . . . ?
C4A C9A C8A C7A -2.4(3) . . . . ?
C9A C4A C5A C6A -3.7(3) . . . . ?
C9A C8A C11A N3A 158.7(2) . . . . ?
C9A C8A C7A C6A -1.5(3) . . . . ?
C8A C7A C6A C5A 2.8(3) . . . . ?
C8A C7A C6A C10A -176.7(2) . . . . ?
C11A N3A C12A C13A -122.7(3) . . . . ?
C11A C8A C7A C6A 179.1(2) . . . . ?
C12A N3A C11A C8A 178.9(2) . . . . ?
C12A C13A C14A C15A 171.0(3) . . . . ?
C13A C14A C15A C16A 170.9(3) . . . . ?
C14A C15A C16A C17A 177.4(2) . . . . ?
C15A C16A C17A C18A 178.65(18) . . . . ?
C16A C17A C18A C19A 179.50(18) . . . . ?
C17A C18A C19A C20A 179.79(17) . . . . ?
C18A C19A C20A C21A 179.76(17) . . . . ?
C19A C20A C21A C22A -179.94(17) . . . . ?
C20A C21A C22A C23A 179.90(17) . . . . ?
C21A C22A C23A C24A -179.81(17) . . . . ?
C22A C23A C24A C25A 179.85(17) . . . . ?
C23A C24A C25A C26A -179.21(17) . . . . ?
C24A C25A C26A C27A -179.84(18) . . . . ?
C25A C26A C27A C28A -177.39(18) . . . . ?
C26A C27A C28A C29A -179.5(2) . . . . ?
C7A C8A C11A N3A -21.9(3) . . . . ?
C7A C6A C5A C4A -0.1(3) . . . . ?
C5A C4A C9A O1A -172.84(17) . . . . ?
C5A C4A C9A C8A 4.9(3) . . . . ?
C10A C6A C5A C4A 179.4(2) . . . . ?
C1B N1 C1A C2A -155.03(17) . . . . ?
C1B N1 C1C C2C 82.9(2) . . . . ?
C2B N2B C3B C4B -178.87(19) . . . . ?
C4B C5B C6B C10B 177.3(2) . . . . ?
C4B C5B C6B C7B -0.9(3) . . . . ?
C6B C5B C4B C3B 178.83(19) . . . . ?
C6B C5B C4B C9B -2.9(3) . . . . ?
C6B C7B C8B C11B -179.80(18) . . . . ?
C6B C7B C8B C9B -0.6(3) . . . . ?
C10B C6B C7B C8B -175.6(2) . . . . ?
C7B C8B C11B N3B -7.2(3) . . . . ?
C7B C8B C9B O1B 175.49(17) . . . . ?
C7B C8B C9B C4B -3.2(3) . . . . ?
C11B N3B C12B C13B -111.7(2) . . . . ?
C11B C8B C9B O1B -5.3(3) . . . . ?
C11B C8B C9B C4B 176.08(16) . . . . ?
C12B N3B C11B C8B 178.64(17) . . . . ?
C12B C13B C14B C15B 178.17(17) . . . . ?
C13B C14B C15B C16B 178.66(17) . . . . ?
C14B C15B C16B C17B 178.24(17) . . . . ?
C15B C16B C17B C18B -179.92(16) . . . . ?
C16B C17B C18B C19B 179.95(16) . . . . ?
C17B C18B C19B C20B 179.34(16) . . . . ?
C18B C19B C20B C21B 179.90(16) . . . . ?
C19B C20B C21B C22B 179.86(16) . . . . ?
C20B C21B C22B C23B 179.71(16) . . . . ?
C21B C22B C23B C24B -179.67(16) . . . . ?
C22B C23B C24B C25B 179.66(16) . . . . ?
C23B C24B C25B C26B 179.89(16) . . . . ?
C24B C25B C26B C27B -178.57(17) . . . . ?
C25B C26B C27B C28B 179.28(17) . . . . ?
C26B C27B C28B C29B -175.06(18) . . . . ?
C9B C8B C11B N3B 173.55(18) . . . . ?
C1C N1 C1A C2A 84.7(2) . . . . ?
C1C N1 C1B C2B -159.52(17) . . . . ?
C2C N2C C3C C4C -179.39(18) . . . . ?
C9C C4C C5C C6C -3.9(3) . . . . ?
C9C C8C C11C N3C 170.93(18) . . . . ?
C9C C8C C7C C6C -1.4(3) . . . . ?
C8C C7C C6C C10C -176.31(19) . . . . ?
C8C C7C C6C C5C 2.3(3) . . . . ?
C11C N3C C12C C13C 129.8(2) . . . . ?
C11C C8C C7C C6C 177.08(17) . . . . ?
C12C N3C C11C C8C -177.01(18) . . . . ?
C12C C13C C14C C15C 179.39(19) . . . . ?
C13C C14C C15C C16C -171.42(18) . . . . ?
C14C C15C C16C C17C 178.64(18) . . . . ?
C15C C16C C17C C18C -177.99(18) . . . . ?
C16C C17C C18C C19C 179.28(17) . . . . ?
C17C C18C C19C C20C 179.84(17) . . . . ?
C18C C19C C20C C21C -179.91(17) . . . . ?
C19C C20C C21C C22C 179.88(17) . . . . ?
C20C C21C C22C C23C -179.76(17) . . . . ?
C21C C22C C23C C24C -179.95(17) . . . . ?
C22C C23C C24C C25C -179.79(17) . . . . ?
C23C C24C C25C C26C -179.63(18) . . . . ?
C24C C25C C26C C27C -176.98(18) . . . . ?
C25C C26C C27C C28C -179.42(18) . . . . ?
C26C C27C C28C C29C -176.83(19) . . . . ?
C7C C8C C11C N3C -7.6(3) . . . . ?
C7C C6C C5C C4C 0.4(3) . . . . ?
C10C C6C C5C C4C 178.97(19) . . . . ?
C5C C4C C9C O1C -173.25(17) . . . . ?
C5C C4C C9C C8C 4.5(3) . . . . ?
