#------------------------------------------------------------------------------
#$Date: 2024-03-04 08:44:52 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715380.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_7715380
loop_
_publ_author_name
'Chen, Zhi-Chuan'
'Liu, Rui-Xue'
'Xie, Yan-Jie'
'Hu, Qin'
'Huang, Fu-Ping'
'Liu, Yan-Cheng'
'Liang, Hong'
_publ_section_title
;
 Marbofloxacin combined with heavy rare-earth ions makes better candidates
 for veterinary drugs: crystal structure and bio-activity studies.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4204
_journal_page_last               4213
_journal_paper_doi               10.1039/d3dt03343k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C68 H73 F4 N16 O16 Yb'
_chemical_formula_sum            'C68 H73 F4 N16 O16 Yb'
_chemical_formula_weight         1619.46
_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
_audit_creation_date             2023-12-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-12-11 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.404(4)
_cell_angle_beta                 108.198(4)
_cell_angle_gamma                112.715(5)
_cell_formula_units_Z            2
_cell_length_a                   15.1857(7)
_cell_length_b                   17.7922(9)
_cell_length_c                   21.4144(9)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.5556
_cell_measurement_theta_min      2.9069
_cell_volume                     4915.5(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   14.60   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega  -65.00  -37.00   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -      -20.2889 -178.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   16.00   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   17.20   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   73.40   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega   10.00   69.20   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega  -34.00   37.20   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -77.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega   -4.00   91.20   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -       21.3827   38.0000  -60.0000 119

#__ type_ start__ end____ width___ exp.time_
  9 omega   19.00   94.20   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -       21.3827   38.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega -100.00  -68.00   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -      -20.2889 -178.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega  -20.00   64.80   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -99.0000  150.0000 106
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0155871000
_diffrn_orient_matrix_UB_12      -0.0262936000
_diffrn_orient_matrix_UB_13      -0.0163015000
_diffrn_orient_matrix_UB_21      0.0373723000
_diffrn_orient_matrix_UB_22      0.0357824000
_diffrn_orient_matrix_UB_23      -0.0044809000
_diffrn_orient_matrix_UB_31      0.0368276000
_diffrn_orient_matrix_UB_32      0.0039270000
_diffrn_orient_matrix_UB_33      0.0317421000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46506
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.913
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       block
_exptl_crystal_F_000             1654
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         17257
_refine_ls_number_restraints     3840
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0610P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12600
_reflns_number_total             17257
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03343k2.cif
_cod_data_source_block           20130313-lyc-xyj-yb
_cod_original_cell_volume        4915.5(4)
_cod_database_code               7715380
_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   0.923
_shelx_estimated_absorpt_t_min   0.750
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 4A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 4A
2.a Ternary CH refined with riding coordinates:
 N16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B),
 C23(H23A,H23B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B),
  C39(H39A,H39B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B), C51(H51A,
 H51B), C56(H56A,H56B), C64(H64A,H64B), C65(H65A,H65B), C67(H67A,H67B),
 C68(H68A,H68B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C20(H20), C27(H27), C37(H37), C43(H43), C54(H54), C60(H60)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C32(H32A,H32B,
 H32C), C38(H38A,H38B,H38C), C49(H49A,H49B,H49C), C55(H55A,H55B,H55C), C66(H66A,
 H66B,H66C)
;
_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 0.96429(2) 0.54773(2) 0.74180(2) 0.03488(9) Uani 1 1 d . U . . .
F1 F 1.1342(2) 0.9513(2) 0.95396(16) 0.0640(10) Uani 1 1 d . U . . .
F2 F 1.2498(3) 0.4847(2) 1.03539(15) 0.0625(9) Uani 1 1 d . U . . .
F3 F 0.9484(2) 0.25354(19) 0.50027(14) 0.0493(8) Uani 1 1 d . U . . .
F4 F 0.4478(2) 0.4290(2) 0.51923(14) 0.0507(8) Uani 1 1 d . U . . .
O1 O 1.1271(2) 0.5589(2) 0.77006(15) 0.0372(8) Uani 1 1 d . U . . .
O2 O 1.2703(3) 0.5579(2) 0.83767(19) 0.0572(11) Uani 1 1 d . U . . .
O3 O 1.0814(2) 0.6849(2) 0.81331(15) 0.0396(8) Uani 1 1 d . U . . .
O4 O 1.4514(3) 0.9363(2) 1.05294(17) 0.0487(9) Uani 1 1 d . U . . .
O5 O 0.8633(3) 0.5873(2) 0.78342(16) 0.0427(8) Uani 1 1 d . U . . .
O6 O 0.7975(3) 0.6355(3) 0.84758(18) 0.0658(12) Uani 1 1 d . U . . .
O7 O 0.9948(3) 0.5246(2) 0.84903(16) 0.0437(8) Uani 1 1 d . U . . .
O8 O 1.1907(3) 0.6965(3) 1.14413(18) 0.0596(10) Uani 1 1 d . U . . .
O9 O 0.9334(2) 0.6355(2) 0.67527(15) 0.0354(8) Uani 1 1 d . U . . .
O10 O 0.8898(3) 0.6958(2) 0.59305(16) 0.0382(8) Uani 1 1 d . U . . .
O11 O 0.9856(2) 0.5110(2) 0.64094(15) 0.0321(7) Uani 1 1 d . U . . .
O12 O 0.7450(2) 0.3500(2) 0.34382(15) 0.0369(8) Uani 1 1 d . U . . .
O13 O 0.9360(2) 0.4098(2) 0.73362(16) 0.0411(8) Uani 1 1 d . U . . .
O14 O 0.9131(4) 0.2849(3) 0.6873(2) 0.0781(14) Uani 1 1 d . U . . .
O15 O 0.7941(2) 0.4627(2) 0.66690(15) 0.0355(7) Uani 1 1 d . U . . .
O16 O 0.4840(3) 0.2032(2) 0.41150(17) 0.0449(9) Uani 1 1 d . U . . .
N1 N 1.3684(3) 0.7817(3) 0.9627(2) 0.0430(10) Uani 1 1 d . U . . .
N2 N 1.4666(3) 0.8111(3) 1.0176(2) 0.0471(11) Uani 1 1 d . U . . .
N3 N 1.3364(3) 1.0207(3) 1.0579(2) 0.0512(11) Uani 1 1 d . U . . .
N4 N 1.4137(4) 1.1620(4) 1.1675(3) 0.0781(16) Uani 1 1 d . U . . .
N5 N 1.0376(3) 0.6735(3) 1.0219(2) 0.0480(10) Uani 1 1 d . U . . .
N6 N 1.0586(4) 0.7326(3) 1.0816(2) 0.0534(11) Uani 1 1 d . U . . .
N7 N 1.3081(4) 0.6072(4) 1.1528(2) 0.0578(12) Uani 1 1 d . U . . .
N8 N 1.4743(4) 0.6463(5) 1.2766(3) 0.105(2) Uani 1 1 d . U . . .
N9 N 0.8054(3) 0.4880(3) 0.44747(18) 0.0309(9) Uani 1 1 d . U . . .
N10 N 0.7322(3) 0.4756(3) 0.38169(18) 0.0337(9) Uani 1 1 d . U . . .
N11 N 0.7993(3) 0.2224(3) 0.3690(2) 0.0397(10) Uani 1 1 d . U . . .
N12 N 0.7458(4) 0.0796(3) 0.2709(2) 0.0577(13) Uani 1 1 d . U . . .
N13 N 0.6665(3) 0.2469(3) 0.5225(2) 0.0372(9) Uani 1 1 d . U . . .
N14 N 0.6220(3) 0.1708(3) 0.4705(2) 0.0490(11) Uani 1 1 d . U . . .
N15 N 0.3696(3) 0.2902(3) 0.4064(2) 0.0410(10) Uani 1 1 d . U . . .
N16 N 0.1653(3) 0.2412(3) 0.3127(2) 0.0482(12) Uani 1 1 d . U . . .
H16 H 0.138549 0.259328 0.345533 0.058 Uiso 1 1 calc R U . . .
C1 C 1.2098(4) 0.5914(4) 0.8210(2) 0.0406(11) Uani 1 1 d . U . . .
C2 C 1.2378(4) 0.6725(3) 0.8674(2) 0.0390(11) Uani 1 1 d . U . . .
C3 C 1.3332(4) 0.7089(3) 0.9178(2) 0.0417(12) Uani 1 1 d . U . . .
H3 H 1.376764 0.681582 0.921297 0.050 Uiso 1 1 calc R U . . .
C4 C 1.4486(5) 0.7771(4) 1.0747(3) 0.0659(18) Uani 1 1 d . U . . .
H4A H 1.401009 0.794213 1.087152 0.099 Uiso 1 1 calc R U . . .
H4B H 1.514265 0.798747 1.113614 0.099 Uiso 1 1 calc R U . . .
H4C H 1.418512 0.715598 1.061565 0.099 Uiso 1 1 calc R U . . .
C5 C 1.5126(4) 0.9007(3) 1.0317(3) 0.0469(13) Uani 1 1 d . U . . .
H5A H 1.520877 0.918282 0.990575 0.056 Uiso 1 1 calc R U . . .
H5B H 1.582101 0.923469 1.067937 0.056 Uiso 1 1 calc R U . . .
C6 C 1.3509(4) 0.9023(4) 1.0070(2) 0.0430(11) Uani 1 1 d . U . . .
C7 C 1.2935(4) 0.9457(4) 1.0075(3) 0.0466(12) Uani 1 1 d . U . . .
C8 C 1.1940(4) 0.9110(4) 0.9553(3) 0.0451(12) Uani 1 1 d . U . . .
C9 C 1.1553(4) 0.8388(3) 0.9074(2) 0.0409(11) Uani 1 1 d . U . . .
H9 H 1.088739 0.819223 0.872877 0.049 Uiso 1 1 calc R U . . .
C10 C 1.2115(4) 0.7937(3) 0.9084(2) 0.0369(11) Uani 1 1 d . U . . .
C11 C 1.3100(4) 0.8254(3) 0.9598(2) 0.0393(11) Uani 1 1 d . U . . .
C12 C 1.1708(4) 0.7125(3) 0.8591(2) 0.0365(10) Uani 1 1 d . U . . .
C13 C 1.3643(5) 1.0136(4) 1.1280(3) 0.0640(15) Uani 1 1 d . U . . .
H13A H 1.388280 0.969248 1.133055 0.077 Uiso 1 1 calc R U . . .
H13B H 1.303362 0.997951 1.140727 0.077 Uiso 1 1 calc R U . . .
C14 C 1.4485(5) 1.0963(4) 1.1734(3) 0.0733(17) Uani 1 1 d . U . . .
H14A H 1.469189 1.091704 1.220984 0.088 Uiso 1 1 calc R U . . .
H14B H 1.509478 1.111334 1.160810 0.088 Uiso 1 1 calc R U . . .
C15 C 1.4968(7) 1.2433(5) 1.2138(4) 0.121(3) Uani 1 1 d . U . . .
H15A H 1.562462 1.251658 1.210064 0.181 Uiso 1 1 calc R U . . .
H15B H 1.502455 1.242574 1.260571 0.181 Uiso 1 1 calc R U . . .
H15C H 1.480264 1.289211 1.201285 0.181 Uiso 1 1 calc R U . . .
C16 C 1.3860(5) 1.1687(4) 1.0975(3) 0.0675(16) Uani 1 1 d . U . . .
H16A H 1.448096 1.186584 1.086008 0.081 Uiso 1 1 calc R U . . .
H16B H 1.360632 1.212258 1.092512 0.081 Uiso 1 1 calc R U . . .
C17 C 1.3030(4) 1.0856(4) 1.0486(3) 0.0605(14) Uani 1 1 d . U . . .
H17A H 1.238318 1.070403 1.056762 0.073 Uiso 1 1 calc R U . . .
H17B H 1.289099 1.091255 1.001389 0.073 Uiso 1 1 calc R U . . .
C18 C 0.8634(4) 0.6136(4) 0.8409(2) 0.0452(12) Uani 1 1 d . U . . .
C19 C 0.9460(4) 0.6162(4) 0.9033(2) 0.0415(11) Uani 1 1 d . U . . .
C20 C 0.9658(4) 0.6667(4) 0.9640(2) 0.0468(12) Uani 1 1 d . U . . .
H20 H 0.926891 0.697504 0.964238 0.056 Uiso 1 1 calc R U . . .
C21 C 1.0961(4) 0.6298(4) 1.0252(2) 0.0442(11) Uani 1 1 d . U . . .
C22 C 1.1290(5) 0.8169(4) 1.0834(3) 0.0713(18) Uani 1 1 d . U . . .
H22A H 1.194891 0.817882 1.085700 0.107 Uiso 1 1 calc R U . . .
H22B H 1.140462 0.856573 1.123416 0.107 Uiso 1 1 calc R U . . .
H22C H 1.098886 0.832914 1.042364 0.107 Uiso 1 1 calc R U . . .
C23 C 1.0944(5) 0.7024(5) 1.1393(3) 0.0622(15) Uani 1 1 d . U . . .
H23A H 1.040885 0.646366 1.135533 0.075 Uiso 1 1 calc R U . . .
H23B H 1.107157 0.741084 1.180970 0.075 Uiso 1 1 calc R U . . .
C24 C 1.1729(4) 0.6401(4) 1.0879(3) 0.0495(12) Uani 1 1 d . U . . .
C25 C 1.2297(4) 0.5944(4) 1.0930(3) 0.0494(12) Uani 1 1 d . U . . .
C26 C 1.2051(4) 0.5377(4) 1.0320(3) 0.0476(12) Uani 1 1 d . U . . .
C27 C 1.1344(4) 0.5295(4) 0.9714(2) 0.0442(11) Uani 1 1 d . U . . .
H27 H 1.123060 0.491725 0.932139 0.053 Uiso 1 1 calc R U . . .
C28 C 1.0781(4) 0.5761(4) 0.9665(2) 0.0426(11) Uani 1 1 d . U . . .
C29 C 1.0033(4) 0.5708(4) 0.9021(2) 0.0425(11) Uani 1 1 d . U . . .
C30 C 1.2936(4) 0.6120(5) 1.2180(3) 0.0649(15) Uani 1 1 d . U . . .
H30A H 1.273438 0.556093 1.228360 0.078 Uiso 1 1 calc R U . . .
H30B H 1.237837 0.629020 1.214851 0.078 Uiso 1 1 calc R U . . .
C31 C 1.3919(5) 0.6745(5) 1.2730(3) 0.089(2) Uani 1 1 d . U . . .
H31A H 1.383067 0.678366 1.316913 0.106 Uiso 1 1 calc R U . . .
H31B H 1.411698 0.730677 1.263220 0.106 Uiso 1 1 calc R U . . .
C32 C 1.5691(7) 0.6958(8) 1.3318(4) 0.167(4) Uani 1 1 d . U . . .
H32A H 1.594076 0.754581 1.329126 0.250 Uiso 1 1 calc R U . . .
H32B H 1.619971 0.675525 1.330057 0.250 Uiso 1 1 calc R U . . .
H32C H 1.558677 0.691481 1.374536 0.250 Uiso 1 1 calc R U . . .
C33 C 1.4884(5) 0.6470(6) 1.2108(3) 0.095(2) Uani 1 1 d . U . . .
H33A H 1.510416 0.704872 1.204298 0.115 Uiso 1 1 calc R U . . .
H33B H 1.543654 0.630033 1.212006 0.115 Uiso 1 1 calc R U . . .
C34 C 1.3962(5) 0.5919(5) 1.1551(3) 0.0718(16) Uani 1 1 d . U . . .
H34A H 1.380417 0.533186 1.158028 0.086 Uiso 1 1 calc R U . . .
H34B H 1.407378 0.598250 1.112424 0.086 Uiso 1 1 calc R U . . .
C35 C 0.9076(4) 0.6377(3) 0.6142(2) 0.0314(10) Uani 1 1 d . U . . .
C36 C 0.8901(3) 0.5648(3) 0.5630(2) 0.0304(10) Uani 1 1 d . U . . .
C37 C 0.8307(3) 0.5543(3) 0.4962(2) 0.0307(10) Uani 1 1 d . U . . .
H37 H 0.807180 0.595315 0.484492 0.037 Uiso 1 1 calc R U . . .
C38 C 0.6256(4) 0.4304(3) 0.3791(2) 0.0405(13) Uani 1 1 d . U . . .
H38A H 0.576245 0.426252 0.335051 0.061 Uiso 1 1 calc R U . . .
H38B H 0.616852 0.461331 0.415288 0.061 Uiso 1 1 calc R U . . .
H38C H 0.613409 0.373916 0.385355 0.061 Uiso 1 1 calc R U . . .
C39 C 0.7538(4) 0.4313(3) 0.3326(2) 0.0365(11) Uani 1 1 d . U . . .
H39A H 0.824494 0.465823 0.335174 0.044 Uiso 1 1 calc R U . . .
H39B H 0.705003 0.423321 0.286454 0.044 Uiso 1 1 calc R U . . .
C40 C 0.8106(4) 0.3592(3) 0.4080(2) 0.0315(10) Uani 1 1 d . U . . .
C41 C 0.8413(4) 0.2966(3) 0.4211(2) 0.0348(10) Uani 1 1 d . U . . .
C42 C 0.9106(4) 0.3105(3) 0.4874(2) 0.0329(10) Uani 1 1 d . U . . .
C43 C 0.9437(4) 0.3780(3) 0.5386(2) 0.0317(10) Uani 1 1 d . U . . .
H43 H 0.990487 0.383776 0.582314 0.038 Uiso 1 1 calc R U . . .
C44 C 0.9083(4) 0.4389(3) 0.5264(2) 0.0313(10) Uani 1 1 d . U . . .
C45 C 0.9313(3) 0.5079(3) 0.5817(2) 0.0306(10) Uani 1 1 d . U . . .
C46 C 0.8422(3) 0.4285(3) 0.4604(2) 0.0302(10) Uani 1 1 d . U . . .
C47 C 0.7857(4) 0.1421(3) 0.3872(3) 0.0505(13) Uani 1 1 d . U . . .
H47A H 0.760677 0.137579 0.424808 0.061 Uiso 1 1 calc R U . . .
H47B H 0.852391 0.138689 0.402127 0.061 Uiso 1 1 calc R U . . .
C48 C 0.7082(4) 0.0719(4) 0.3255(3) 0.0564(15) Uani 1 1 d . U . . .
H48A H 0.697641 0.016950 0.336402 0.068 Uiso 1 1 calc R U . . .
H48B H 0.641182 0.074685 0.311399 0.068 Uiso 1 1 calc R U . . .
C49 C 0.6729(6) 0.0067(4) 0.2112(3) 0.089(2) Uani 1 1 d . U . . .
H49A H 0.606058 0.008509 0.193801 0.133 Uiso 1 1 calc R U . . .
H49B H 0.663790 -0.045838 0.225025 0.133 Uiso 1 1 calc R U . . .
H49C H 0.701043 0.009813 0.175572 0.133 Uiso 1 1 calc R U . . .
C50 C 0.7588(5) 0.1578(4) 0.2524(3) 0.0572(15) Uani 1 1 d . U . . .
H50A H 0.691386 0.159864 0.236112 0.069 Uiso 1 1 calc R U . . .
H50B H 0.784357 0.161463 0.214992 0.069 Uiso 1 1 calc R U . . .
C51 C 0.8349(4) 0.2317(4) 0.3127(2) 0.0449(12) Uani 1 1 d . U . . .
H51A H 0.904253 0.233237 0.326372 0.054 Uiso 1 1 calc R U . . .
H51B H 0.839567 0.284994 0.300378 0.054 Uiso 1 1 calc R U . . .
C52 C 0.8877(4) 0.3423(4) 0.6869(2) 0.0396(11) Uani 1 1 d . U . . .
C53 C 0.7954(4) 0.3333(3) 0.6281(2) 0.0335(10) Uani 1 1 d . U . . .
C54 C 0.7506(4) 0.2637(3) 0.5750(2) 0.0387(11) Uani 1 1 d . U . . .
H54 H 0.781488 0.226183 0.576409 0.046 Uiso 1 1 calc R U . . .
C55 C 0.5584(5) 0.0995(4) 0.4914(3) 0.073(2) Uani 1 1 d . U . . .
H55A H 0.602250 0.091808 0.532385 0.110 Uiso 1 1 calc R U . . .
H55B H 0.525822 0.048264 0.454899 0.110 Uiso 1 1 calc R U . . .
H55C H 0.504982 0.110850 0.500668 0.110 Uiso 1 1 calc R U . . .
C56 C 0.5667(4) 0.1825(4) 0.4084(3) 0.0451(12) Uani 1 1 d . U . . .
H56A H 0.536907 0.130520 0.372448 0.054 Uiso 1 1 calc R U . . .
H56B H 0.615175 0.228331 0.395881 0.054 Uiso 1 1 calc R U . . .
C57 C 0.5194(4) 0.2713(3) 0.4639(2) 0.0380(11) Uani 1 1 d . U . . .
C58 C 0.4631(4) 0.3166(3) 0.4618(2) 0.0378(11) Uani 1 1 d . U . . .
C59 C 0.5055(4) 0.3874(3) 0.5164(2) 0.0390(11) Uani 1 1 d . U . . .
C60 C 0.5997(4) 0.4147(3) 0.5668(2) 0.0371(11) Uani 1 1 d . U . . .
H60 H 0.627199 0.465438 0.600236 0.045 Uiso 1 1 calc R U . . .
C61 C 0.6556(4) 0.3685(3) 0.5692(2) 0.0349(10) Uani 1 1 d . U . . .
C62 C 0.7548(4) 0.3926(3) 0.6254(2) 0.0337(10) Uani 1 1 d . U . . .
C63 C 0.6144(4) 0.2952(3) 0.5187(2) 0.0352(10) Uani 1 1 d . U . . .
C64 C 0.3362(4) 0.3529(4) 0.3835(2) 0.0454(13) Uani 1 1 d . U . . .
H64A H 0.395783 0.402421 0.383455 0.054 Uiso 1 1 calc R U . . .
H64B H 0.308486 0.371544 0.414788 0.054 Uiso 1 1 calc R U . . .
C65 C 0.2542(4) 0.3159(4) 0.3131(3) 0.0492(13) Uani 1 1 d . U . . .
H65A H 0.231155 0.358339 0.297746 0.059 Uiso 1 1 calc R U . . .
H65B H 0.282832 0.299512 0.281343 0.059 Uiso 1 1 calc R U . . .
C66 C 0.0809(5) 0.2073(4) 0.2441(3) 0.075(2) Uani 1 1 d . U . . .
H66A H 0.052112 0.247520 0.234443 0.113 Uiso 1 1 calc R U . . .
H66B H 0.026542 0.153816 0.242755 0.113 Uiso 1 1 calc R U . . .
H66C H 0.108606 0.198112 0.209933 0.113 Uiso 1 1 calc R U . . .
C67 C 0.2001(4) 0.1779(4) 0.3362(3) 0.0526(14) Uani 1 1 d . U . . .
H67A H 0.226873 0.158876 0.304420 0.063 Uiso 1 1 calc R U . . .
H67B H 0.140892 0.128531 0.336809 0.063 Uiso 1 1 calc R U . . .
C68 C 0.2839(4) 0.2150(3) 0.4067(3) 0.0446(12) Uani 1 1 d . U . . .
H68A H 0.255826 0.229857 0.439371 0.054 Uiso 1 1 calc R U . . .
H68B H 0.308828 0.173110 0.420959 0.054 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'
F F 0.0171 0.0103 '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
O1 Yb1 O3 72.26(11) . . ?
O1 Yb1 O5 142.48(11) . . ?
O1 Yb1 O7 79.80(12) . . ?
O1 Yb1 O9 113.04(12) . . ?
O1 Yb1 O11 72.08(11) . . ?
O1 Yb1 O13 78.11(12) . . ?
O1 Yb1 O15 141.61(11) . . ?
O5 Yb1 O3 76.76(12) . . ?
O5 Yb1 O7 73.08(12) . . ?
O5 Yb1 O9 78.84(12) . . ?
O5 Yb1 O11 142.94(11) . . ?
O5 Yb1 O13 116.04(13) . . ?
O5 Yb1 O15 74.15(11) . . ?
O7 Yb1 O3 77.23(13) . . ?
O7 Yb1 O11 141.34(12) . . ?
O7 Yb1 O15 112.30(13) . . ?
O9 Yb1 O3 76.47(11) . . ?
O9 Yb1 O7 145.08(12) . . ?
O9 Yb1 O11 72.21(11) . . ?
O9 Yb1 O13 140.77(11) . . ?
O9 Yb1 O15 78.51(12) . . ?
O11 Yb1 O3 116.97(12) . . ?
O13 Yb1 O3 140.37(11) . . ?
O13 Yb1 O7 72.04(12) . . ?
O13 Yb1 O11 76.54(12) . . ?
O13 Yb1 O15 72.12(11) . . ?
O15 Yb1 O3 144.62(11) . . ?
O15 Yb1 O11 77.77(11) . . ?
C1 O1 Yb1 137.5(3) . . ?
C12 O3 Yb1 131.6(3) . . ?
C6 O4 C5 112.2(4) . . ?
C18 O5 Yb1 138.2(3) . . ?
C29 O7 Yb1 128.0(4) . . ?
C24 O8 C23 110.1(4) . . ?
C35 O9 Yb1 139.5(3) . . ?
C45 O11 Yb1 127.1(3) . . ?
C40 O12 C39 110.3(4) . . ?
C52 O13 Yb1 136.4(3) . . ?
C62 O15 Yb1 130.9(3) . . ?
C57 O16 C56 111.6(4) . . ?
C3 N1 N2 118.4(4) . . ?
C3 N1 C11 121.6(4) . . ?
C11 N1 N2 119.8(4) . . ?
N1 N2 C4 108.1(4) . . ?
C5 N2 N1 106.6(4) . . ?
C5 N2 C4 114.3(5) . . ?
C7 N3 C13 116.4(5) . . ?
C7 N3 C17 122.4(4) . . ?
C17 N3 C13 111.8(5) . . ?
C14 N4 C15 110.1(5) . . ?
C16 N4 C14 108.4(5) . . ?
C16 N4 C15 110.4(7) . . ?
C20 N5 N6 118.4(5) . . ?
C20 N5 C21 121.9(5) . . ?
C21 N5 N6 119.6(4) . . ?
N5 N6 C22 110.5(5) . . ?
C23 N6 N5 108.1(5) . . ?
C23 N6 C22 114.5(5) . . ?
C25 N7 C30 121.2(5) . . ?
C25 N7 C34 122.7(5) . . ?
C34 N7 C30 113.6(4) . . ?
C32 N8 C31 113.7(8) . . ?
C32 N8 C33 111.0(7) . . ?
C33 N8 C31 107.3(6) . . ?
C37 N9 N10 118.4(4) . . ?
C37 N9 C46 121.9(4) . . ?
C46 N9 N10 119.5(4) . . ?
N9 N10 C38 110.2(4) . . ?
N9 N10 C39 107.8(4) . . ?
C39 N10 C38 113.0(4) . . ?
C41 N11 C47 119.6(4) . . ?
C41 N11 C51 116.0(4) . . ?
C51 N11 C47 112.2(4) . . ?
C48 N12 C49 109.6(5) . . ?
C50 N12 C48 111.1(5) . . ?
C50 N12 C49 110.7(5) . . ?
C54 N13 N14 119.0(4) . . ?
C54 N13 C63 122.1(4) . . ?
C63 N13 N14 118.5(4) . . ?
N13 N14 C55 109.9(5) . . ?
C56 N14 N13 108.9(4) . . ?
C56 N14 C55 113.5(4) . . ?
C58 N15 C64 119.1(4) . . ?
C58 N15 C68 115.1(4) . . ?
C64 N15 C68 111.9(4) . . ?
C65 N16 H16 108.0 . . ?
C65 N16 C66 110.2(5) . . ?
C65 N16 C67 109.7(4) . . ?
C66 N16 H16 108.0 . . ?
C67 N16 H16 108.0 . . ?
C67 N16 C66 112.7(4) . . ?
O1 C1 O2 123.6(5) . . ?
O1 C1 C2 119.4(5) . . ?
O2 C1 C2 116.9(4) . . ?
C3 C2 C1 116.5(5) . . ?
C3 C2 C12 120.5(5) . . ?
C12 C2 C1 123.0(4) . . ?
N1 C3 C2 122.8(5) . . ?
N1 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 H5A 109.1 . . ?
O4 C5 H5B 109.1 . . ?
N2 C5 O4 112.6(4) . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
O4 C6 C11 119.7(5) . . ?
C7 C6 O4 118.9(5) . . ?
C7 C6 C11 121.3(4) . . ?
N3 C7 C8 124.8(5) . . ?
C6 C7 N3 119.1(4) . . ?
C6 C7 C8 116.0(5) . . ?
F1 C8 C7 118.2(5) . . ?
F1 C8 C9 118.5(4) . . ?
C9 C8 C7 123.3(5) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 117.9(5) . . ?
C9 C10 C12 122.7(4) . . ?
C11 C10 C12 119.4(5) . . ?
N1 C11 C6 119.7(4) . . ?
N1 C11 C10 119.6(5) . . ?
C10 C11 C6 120.6(5) . . ?
O3 C12 C2 125.6(5) . . ?
O3 C12 C10 118.3(5) . . ?
C2 C12 C10 116.1(4) . . ?
N3 C13 H13A 109.9 . . ?
N3 C13 H13B 109.9 . . ?
N3 C13 C14 109.0(6) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
N4 C14 C13 110.6(5) . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.3 . . ?
N4 C16 H16B 109.3 . . ?
N4 C16 C17 111.7(6) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
N3 C17 C16 110.0(5) . . ?
N3 C17 H17A 109.7 . . ?
N3 C17 H17B 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
O5 C18 C19 117.8(5) . . ?
O6 C18 O5 123.3(5) . . ?
O6 C18 C19 118.9(5) . . ?
C20 C19 C18 117.6(5) . . ?
C20 C19 C29 119.5(5) . . ?
C29 C19 C18 122.9(5) . . ?
N5 C20 C19 122.2(5) . . ?
N5 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
N5 C21 C24 119.9(5) . . ?
N5 C21 C28 118.9(4) . . ?
C28 C21 C24 121.2(5) . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C23 H23A 109.6 . . ?
O8 C23 H23B 109.6 . . ?
N6 C23 O8 110.5(5) . . ?
N6 C23 H23A 109.6 . . ?
N6 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O8 C24 C21 119.1(5) . . ?
O8 C24 C25 120.0(5) . . ?
C25 C24 C21 120.9(5) . . ?
N7 C25 C24 121.3(5) . . ?
N7 C25 C26 123.1(6) . . ?
C24 C25 C26 115.5(5) . . ?
F2 C26 C25 118.1(4) . . ?
C27 C26 F2 117.8(5) . . ?
C27 C26 C25 123.9(6) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C21 C28 C27 118.1(5) . . ?
C21 C28 C29 120.0(5) . . ?
C27 C28 C29 122.0(5) . . ?
O7 C29 C19 125.3(4) . . ?
O7 C29 C28 117.3(5) . . ?
C19 C29 C28 117.4(5) . . ?
N7 C30 H30A 109.8 . . ?
N7 C30 H30B 109.8 . . ?
N7 C30 C31 109.3(5) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
N8 C31 H31A 110.0 . . ?
N8 C31 H31B 110.0 . . ?
C30 C31 N8 108.3(7) . . ?
C30 C31 H31A 110.0 . . ?
C30 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 H33A 109.2 . . ?
N8 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 N8 111.9(6) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
N7 C34 H34A 108.9 . . ?
N7 C34 H34B 108.9 . . ?
C33 C34 N7 113.1(7) . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.8 . . ?
O9 C35 O10 123.3(4) . . ?
O9 C35 C36 118.6(5) . . ?
O10 C35 C36 118.0(4) . . ?
C37 C36 C35 117.6(4) . . ?
C37 C36 C45 120.6(4) . . ?
C45 C36 C35 121.8(4) . . ?
N9 C37 C36 121.9(5) . . ?
N9 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O12 C39 H39A 109.2 . . ?
O12 C39 H39B 109.2 . . ?
N10 C39 O12 112.2(4) . . ?
N10 C39 H39A 109.2 . . ?
N10 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
O12 C40 C41 118.9(4) . . ?
O12 C40 C46 120.9(4) . . ?
C41 C40 C46 120.1(4) . . ?
C40 C41 N11 119.2(4) . . ?
C40 C41 C42 116.4(4) . . ?
C42 C41 N11 124.4(5) . . ?
F3 C42 C41 117.7(4) . . ?
F3 C42 C43 118.0(4) . . ?
C43 C42 C41 124.3(5) . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.3(4) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C45 121.7(4) . . ?
C43 C44 C46 117.7(4) . . ?
C46 C44 C45 120.4(4) . . ?
O11 C45 C36 126.0(4) . . ?
O11 C45 C44 117.7(4) . . ?
C36 C45 C44 116.3(4) . . ?
N9 C46 C40 119.4(4) . . ?
N9 C46 C44 118.6(4) . . ?
C40 C46 C44 122.0(5) . . ?
N11 C47 H47A 110.1 . . ?
N11 C47 H47B 110.1 . . ?
N11 C47 C48 108.2(5) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.1 . . ?
C48 C47 H47B 110.1 . . ?
N12 C48 C47 109.4(5) . . ?
N12 C48 H48A 109.8 . . ?
N12 C48 H48B 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
N12 C49 H49A 109.5 . . ?
N12 C49 H49B 109.5 . . ?
N12 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N12 C50 H50A 109.5 . . ?
N12 C50 H50B 109.5 . . ?
N12 C50 C51 110.6(5) . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
N11 C51 C50 108.8(5) . . ?
N11 C51 H51A 109.9 . . ?
N11 C51 H51B 109.9 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O13 C52 C53 118.0(5) . . ?
O14 C52 O13 123.3(5) . . ?
O14 C52 C53 118.7(5) . . ?
C54 C53 C52 117.0(5) . . ?
C54 C53 C62 119.9(4) . . ?
C62 C53 C52 123.1(5) . . ?
N13 C54 C53 122.5(5) . . ?
N13 C54 H54 118.7 . . ?
C53 C54 H54 118.7 . . ?
N14 C55 H55A 109.5 . . ?
N14 C55 H55B 109.5 . . ?
N14 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O16 C56 H56A 109.0 . . ?
O16 C56 H56B 109.0 . . ?
N14 C56 O16 113.0(4) . . ?
N14 C56 H56A 109.0 . . ?
N14 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
O16 C57 C58 119.3(4) . . ?
O16 C57 C63 119.7(5) . . ?
C58 C57 C63 121.0(5) . . ?
N15 C58 C59 124.9(5) . . ?
C57 C58 N15 118.7(5) . . ?
C57 C58 C59 116.4(4) . . ?
F4 C59 C58 118.0(4) . . ?
C60 C59 F4 118.5(5) . . ?
C60 C59 C58 123.5(5) . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.8(5) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 121.7(5) . . ?
C60 C61 C63 118.9(4) . . ?
C63 C61 C62 119.3(5) . . ?
O15 C62 C53 126.3(4) . . ?
O15 C62 C61 117.6(5) . . ?
C53 C62 C61 116.1(4) . . ?
N13 C63 C57 120.6(5) . . ?
N13 C63 C61 119.3(4) . . ?
C61 C63 C57 120.1(5) . . ?
N15 C64 H64A 109.7 . . ?
N15 C64 H64B 109.7 . . ?
N15 C64 C65 109.8(4) . . ?
H64A C64 H64B 108.2 . . ?
C65 C64 H64A 109.7 . . ?
C65 C64 H64B 109.7 . . ?
N16 C65 C64 109.8(5) . . ?
N16 C65 H65A 109.7 . . ?
N16 C65 H65B 109.7 . . ?
C64 C65 H65A 109.7 . . ?
C64 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
N16 C66 H66A 109.5 . . ?
N16 C66 H66B 109.5 . . ?
N16 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N16 C67 H67A 109.5 . . ?
N16 C67 H67B 109.5 . . ?
N16 C67 C68 110.5(4) . . ?
H67A C67 H67B 108.1 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
N15 C68 C67 109.5(5) . . ?
N15 C68 H68A 109.8 . . ?
N15 C68 H68B 109.8 . . ?
C67 C68 H68A 109.8 . . ?
C67 C68 H68B 109.8 . . ?
H68A C68 H68B 108.2 . . ?
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 O1 2.276(3) . ?
Yb1 O3 2.389(3) . ?
Yb1 O5 2.282(3) . ?
Yb1 O7 2.306(3) . ?
Yb1 O9 2.292(3) . ?
Yb1 O11 2.352(3) . ?
Yb1 O13 2.301(4) . ?
Yb1 O15 2.340(3) . ?
F1 C8 1.352(6) . ?
F2 C26 1.353(6) . ?
F3 C42 1.355(5) . ?
F4 C59 1.359(6) . ?
O1 C1 1.252(5) . ?
O2 C1 1.258(6) . ?
O3 C12 1.268(5) . ?
O4 C5 1.461(6) . ?
O4 C6 1.379(6) . ?
O5 C18 1.275(6) . ?
O6 C18 1.248(6) . ?
O7 C29 1.277(6) . ?
O8 C23 1.479(7) . ?
O8 C24 1.375(7) . ?
O9 C35 1.252(5) . ?
O10 C35 1.255(6) . ?
O11 C45 1.262(5) . ?
O12 C39 1.450(6) . ?
O12 C40 1.374(5) . ?
O13 C52 1.273(6) . ?
O14 C52 1.223(6) . ?
O15 C62 1.259(6) . ?
O16 C56 1.456(6) . ?
O16 C57 1.371(6) . ?
N1 N2 1.436(5) . ?
N1 C3 1.341(6) . ?
N1 C11 1.379(6) . ?
N2 C4 1.470(7) . ?
N2 C5 1.427(7) . ?
N3 C7 1.410(7) . ?
N3 C13 1.459(7) . ?
N3 C17 1.435(7) . ?
N4 C14 1.457(8) . ?
N4 C15 1.485(9) . ?
N4 C16 1.454(8) . ?
N5 N6 1.441(6) . ?
N5 C20 1.329(6) . ?
N5 C21 1.381(7) . ?
N6 C22 1.455(8) . ?
N6 C23 1.428(7) . ?
N7 C25 1.376(6) . ?
N7 C30 1.479(7) . ?
N7 C34 1.452(8) . ?
N8 C31 1.501(10) . ?
N8 C32 1.417(9) . ?
N8 C33 1.492(9) . ?
N9 N10 1.429(5) . ?
N9 C37 1.340(6) . ?
N9 C46 1.388(6) . ?
N10 C38 1.483(6) . ?
N10 C39 1.447(6) . ?
N11 C41 1.421(6) . ?
N11 C47 1.471(7) . ?
N11 C51 1.466(6) . ?
N12 C48 1.449(7) . ?
N12 C49 1.495(7) . ?
N12 C50 1.439(8) . ?
N13 N14 1.439(6) . ?
N13 C54 1.316(6) . ?
N13 C63 1.367(6) . ?
N14 C55 1.474(8) . ?
N14 C56 1.416(6) . ?
N15 C58 1.404(6) . ?
N15 C64 1.458(6) . ?
N15 C68 1.465(7) . ?
N16 H16 1.0000 . ?
N16 C65 1.481(7) . ?
N16 C66 1.493(6) . ?
N16 C67 1.483(7) . ?
C1 C2 1.498(7) . ?
C2 C3 1.360(6) . ?
C2 C12 1.430(7) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.372(7) . ?
C6 C11 1.405(7) . ?
C7 C8 1.417(7) . ?
C8 C9 1.356(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(7) . ?
C10 C11 1.404(6) . ?
C10 C12 1.482(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.499(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.522(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.502(7) . ?
C19 C20 1.383(7) . ?
C19 C29 1.402(7) . ?
C20 H20 0.9500 . ?
C21 C24 1.416(7) . ?
C21 C28 1.388(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.385(8) . ?
C25 C26 1.422(8) . ?
C26 C27 1.352(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(7) . ?
C28 C29 1.455(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.492(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.421(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.496(6) . ?
C36 C37 1.382(6) . ?
C36 C45 1.409(7) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.383(7) . ?
C40 C46 1.398(6) . ?
C41 C42 1.408(6) . ?
C42 C43 1.357(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(7) . ?
C44 C45 1.471(6) . ?
C44 C46 1.399(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.508(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.520(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.504(7) . ?
C53 C54 1.375(7) . ?
C53 C62 1.410(7) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.377(7) . ?
C57 C63 1.418(6) . ?
C58 C59 1.412(7) . ?
C59 C60 1.359(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.385(7) . ?
C61 C62 1.474(6) . ?
C61 C63 1.395(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.504(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.515(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
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 C1 O2 142.3(4) . . . . ?
Yb1 O1 C1 C2 -34.5(8) . . . . ?
Yb1 O3 C12 C2 18.7(8) . . . . ?
Yb1 O3 C12 C10 -162.0(3) . . . . ?
Yb1 O5 C18 O6 175.5(4) . . . . ?
Yb1 O5 C18 C19 -5.8(9) . . . . ?
Yb1 O7 C29 C19 36.9(8) . . . . ?
Yb1 O7 C29 C28 -143.6(4) . . . . ?
Yb1 O9 C35 O10 174.8(3) . . . . ?
Yb1 O9 C35 C36 -1.0(8) . . . . ?
Yb1 O11 C45 C36 39.1(7) . . . . ?
Yb1 O11 C45 C44 -141.1(3) . . . . ?
Yb1 O13 C52 O14 151.4(5) . . . . ?
Yb1 O13 C52 C53 -28.2(7) . . . . ?
Yb1 O15 C62 C53 22.5(7) . . . . ?
Yb1 O15 C62 C61 -159.0(3) . . . . ?
F1 C8 C9 C10 -177.3(5) . . . . ?
F2 C26 C27 C28 173.2(5) . . . . ?
F3 C42 C43 C44 178.3(4) . . . . ?
F4 C59 C60 C61 173.1(5) . . . . ?
O1 C1 C2 C3 -173.5(5) . . . . ?
O1 C1 C2 C12 4.4(8) . . . . ?
O2 C1 C2 C3 9.5(8) . . . . ?
O2 C1 C2 C12 -172.6(5) . . . . ?
O4 C6 C7 N3 -4.4(8) . . . . ?
O4 C6 C7 C8 174.7(5) . . . . ?
O4 C6 C11 N1 4.3(8) . . . . ?
O4 C6 C11 C10 -173.7(5) . . . . ?
O5 C18 C19 C20 161.1(6) . . . . ?
O5 C18 C19 C29 -18.3(9) . . . . ?
O6 C18 C19 C20 -20.2(9) . . . . ?
O6 C18 C19 C29 160.4(6) . . . . ?
O8 C24 C25 N7 -3.5(9) . . . . ?
O8 C24 C25 C26 179.9(5) . . . . ?
O9 C35 C36 C37 159.2(4) . . . . ?
O9 C35 C36 C45 -20.1(7) . . . . ?
O10 C35 C36 C37 -16.9(7) . . . . ?
O10 C35 C36 C45 163.9(5) . . . . ?
O12 C40 C41 N11 -3.8(7) . . . . ?
O12 C40 C41 C42 178.5(4) . . . . ?
O12 C40 C46 N9 0.9(7) . . . . ?
O12 C40 C46 C44 179.5(4) . . . . ?
O13 C52 C53 C54 173.8(5) . . . . ?
O13 C52 C53 C62 -5.7(8) . . . . ?
O14 C52 C53 C54 -5.8(8) . . . . ?
O14 C52 C53 C62 174.7(5) . . . . ?
O16 C57 C58 N15 1.5(8) . . . . ?
O16 C57 C58 C59 -178.3(5) . . . . ?
O16 C57 C63 N13 -5.4(8) . . . . ?
O16 C57 C63 C61 174.4(5) . . . . ?
N1 N2 C5 O4 61.4(5) . . . . ?
N2 N1 C3 C2 174.6(5) . . . . ?
N2 N1 C11 C6 5.7(8) . . . . ?
N2 N1 C11 C10 -176.2(5) . . . . ?
N3 C7 C8 F1 -1.3(9) . . . . ?
N3 C7 C8 C9 179.7(6) . . . . ?
N3 C13 C14 N4 60.6(7) . . . . ?
N4 C16 C17 N3 -55.8(7) . . . . ?
N5 N6 C23 O8 61.2(6) . . . . ?
N5 C21 C24 O8 -2.7(9) . . . . ?
N5 C21 C24 C25 177.4(6) . . . . ?
N5 C21 C28 C27 -176.9(5) . . . . ?
N5 C21 C28 C29 4.0(8) . . . . ?
N6 N5 C20 C19 175.1(5) . . . . ?
N6 N5 C21 C24 3.1(8) . . . . ?
N6 N5 C21 C28 -177.0(5) . . . . ?
N7 C25 C26 F2 10.7(9) . . . . ?
N7 C25 C26 C27 -174.1(6) . . . . ?
N7 C30 C31 N8 -59.9(7) . . . . ?
N8 C33 C34 N7 53.6(9) . . . . ?
N9 N10 C39 O12 60.3(5) . . . . ?
N10 N9 C37 C36 171.4(4) . . . . ?
N10 N9 C46 C40 2.9(7) . . . . ?
N10 N9 C46 C44 -175.7(4) . . . . ?
N11 C41 C42 F3 7.5(7) . . . . ?
N11 C41 C42 C43 -174.1(5) . . . . ?
N11 C47 C48 N12 59.5(6) . . . . ?
N12 C50 C51 N11 -55.6(6) . . . . ?
N13 N14 C56 O16 -59.6(6) . . . . ?
N14 N13 C54 C53 -177.3(5) . . . . ?
N14 N13 C63 C57 -1.2(7) . . . . ?
N14 N13 C63 C61 179.0(4) . . . . ?
N15 C58 C59 F4 6.2(8) . . . . ?
N15 C58 C59 C60 -175.2(5) . . . . ?
N15 C64 C65 N16 58.8(6) . . . . ?
N16 C67 C68 N15 -56.8(6) . . . . ?
C1 C2 C3 N1 179.7(5) . . . . ?
C1 C2 C12 O3 0.9(8) . . . . ?
C1 C2 C12 C10 -178.4(5) . . . . ?
C3 N1 N2 C4 -90.0(6) . . . . ?
C3 N1 N2 C5 146.7(5) . . . . ?
C3 N1 C11 C6 -178.6(5) . . . . ?
C3 N1 C11 C10 -0.5(8) . . . . ?
C3 C2 C12 O3 178.7(5) . . . . ?
C3 C2 C12 C10 -0.6(7) . . . . ?
C4 N2 C5 O4 -57.8(6) . . . . ?
C5 O4 C6 C7 -159.6(5) . . . . ?
C5 O4 C6 C11 19.0(7) . . . . ?
C6 O4 C5 N2 -54.1(6) . . . . ?
C6 C7 C8 F1 179.6(5) . . . . ?
C6 C7 C8 C9 0.7(9) . . . . ?
C7 N3 C13 C14 154.1(5) . . . . ?
C7 N3 C17 C16 -159.1(5) . . . . ?
C7 C6 C11 N1 -177.1(5) . . . . ?
C7 C6 C11 C10 4.8(9) . . . . ?
C7 C8 C9 C10 1.7(9) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C8 C9 C10 C12 177.1(5) . . . . ?
C9 C10 C11 N1 179.6(5) . . . . ?
C9 C10 C11 C6 -2.3(8) . . . . ?
C9 C10 C12 O3 1.7(8) . . . . ?
C9 C10 C12 C2 -178.9(5) . . . . ?
C11 N1 N2 C4 85.8(6) . . . . ?
C11 N1 N2 C5 -37.4(6) . . . . ?
C11 N1 C3 C2 -1.2(8) . . . . ?
C11 C6 C7 N3 177.1(5) . . . . ?
C11 C6 C7 C8 -3.8(9) . . . . ?
C11 C10 C12 O3 179.6(5) . . . . ?
C11 C10 C12 C2 -1.0(7) . . . . ?
C12 C2 C3 N1 1.7(9) . . . . ?
C12 C10 C11 N1 1.6(8) . . . . ?
C12 C10 C11 C6 179.7(5) . . . . ?
C13 N3 C7 C6 -61.1(7) . . . . ?
C13 N3 C7 C8 119.9(7) . . . . ?
C13 N3 C17 C16 55.6(7) . . . . ?
C14 N4 C16 C17 57.7(7) . . . . ?
C15 N4 C14 C13 178.7(6) . . . . ?
C15 N4 C16 C17 178.4(6) . . . . ?
C16 N4 C14 C13 -60.4(8) . . . . ?
C17 N3 C7 C6 155.1(6) . . . . ?
C17 N3 C7 C8 -23.9(9) . . . . ?
C17 N3 C13 C14 -58.4(7) . . . . ?
C18 C19 C20 N5 -179.8(5) . . . . ?
C18 C19 C29 O7 2.0(9) . . . . ?
C18 C19 C29 C28 -177.5(5) . . . . ?
C20 N5 N6 C22 -82.3(6) . . . . ?
C20 N5 N6 C23 151.7(5) . . . . ?
C20 N5 C21 C24 178.9(5) . . . . ?
C20 N5 C21 C28 -1.2(8) . . . . ?
C20 C19 C29 O7 -177.4(6) . . . . ?
C20 C19 C29 C28 3.1(8) . . . . ?
C21 N5 N6 C22 93.6(6) . . . . ?
C21 N5 N6 C23 -32.4(7) . . . . ?
C21 N5 C20 C19 -0.7(9) . . . . ?
C21 C24 C25 N7 176.5(6) . . . . ?
C21 C24 C25 C26 -0.1(9) . . . . ?
C21 C28 C29 O7 175.5(5) . . . . ?
C21 C28 C29 C19 -5.0(8) . . . . ?
C22 N6 C23 O8 -62.4(7) . . . . ?
C23 O8 C24 C21 30.7(7) . . . . ?
C23 O8 C24 C25 -149.3(6) . . . . ?
C24 O8 C23 N6 -61.9(7) . . . . ?
C24 C21 C28 C27 3.0(9) . . . . ?
C24 C21 C28 C29 -176.1(5) . . . . ?
C24 C25 C26 F2 -172.7(5) . . . . ?
C24 C25 C26 C27 2.4(9) . . . . ?
C25 N7 C30 C31 -144.6(7) . . . . ?
C25 N7 C34 C33 147.8(6) . . . . ?
C25 C26 C27 C28 -2.0(9) . . . . ?
C26 C27 C28 C21 -0.7(8) . . . . ?
C26 C27 C28 C29 178.3(6) . . . . ?
C27 C28 C29 O7 -3.5(8) . . . . ?
C27 C28 C29 C19 176.0(5) . . . . ?
C28 C21 C24 O8 177.4(6) . . . . ?
C28 C21 C24 C25 -2.6(9) . . . . ?
C29 C19 C20 N5 -0.4(9) . . . . ?
C30 N7 C25 C24 47.2(9) . . . . ?
C30 N7 C25 C26 -136.4(7) . . . . ?
C30 N7 C34 C33 -50.0(8) . . . . ?
C31 N8 C33 C34 -60.3(9) . . . . ?
C32 N8 C31 C30 -173.6(7) . . . . ?
C32 N8 C33 C34 174.8(9) . . . . ?
C33 N8 C31 C30 63.2(8) . . . . ?
C34 N7 C25 C24 -151.9(6) . . . . ?
C34 N7 C25 C26 24.5(9) . . . . ?
C34 N7 C30 C31 52.9(8) . . . . ?
C35 C36 C37 N9 -175.6(4) . . . . ?
C35 C36 C45 O11 -0.2(8) . . . . ?
C35 C36 C45 C44 180.0(4) . . . . ?
C37 N9 N10 C38 -84.0(5) . . . . ?
C37 N9 N10 C39 152.2(4) . . . . ?
C37 N9 C46 C40 178.1(4) . . . . ?
C37 N9 C46 C44 -0.5(7) . . . . ?
C37 C36 C45 O11 -179.4(5) . . . . ?
C37 C36 C45 C44 0.8(7) . . . . ?
C38 N10 C39 O12 -61.8(5) . . . . ?
C39 O12 C40 C41 -157.5(5) . . . . ?
C39 O12 C40 C46 25.7(6) . . . . ?
C40 O12 C39 N10 -57.7(5) . . . . ?
C40 C41 C42 F3 -174.8(5) . . . . ?
C40 C41 C42 C43 3.5(8) . . . . ?
C41 N11 C47 C48 160.2(5) . . . . ?
C41 N11 C51 C50 -161.0(5) . . . . ?
C41 C40 C46 N9 -175.8(5) . . . . ?
C41 C40 C46 C44 2.7(7) . . . . ?
C41 C42 C43 C44 -0.1(8) . . . . ?
C42 C43 C44 C45 172.4(5) . . . . ?
C42 C43 C44 C46 -2.1(7) . . . . ?
C43 C44 C45 O11 0.9(7) . . . . ?
C43 C44 C45 C36 -179.2(5) . . . . ?
C43 C44 C46 N9 179.4(4) . . . . ?
C43 C44 C46 C40 0.8(7) . . . . ?
C45 C36 C37 N9 3.6(7) . . . . ?
C45 C44 C46 N9 4.9(7) . . . . ?
C45 C44 C46 C40 -173.7(5) . . . . ?
C46 N9 N10 C38 91.4(5) . . . . ?
C46 N9 N10 C39 -32.4(6) . . . . ?
C46 N9 C37 C36 -3.8(7) . . . . ?
C46 C40 C41 N11 173.1(4) . . . . ?
C46 C40 C41 C42 -4.7(7) . . . . ?
C46 C44 C45 O11 175.2(4) . . . . ?
C46 C44 C45 C36 -4.9(7) . . . . ?
C47 N11 C41 C40 -148.9(5) . . . . ?
C47 N11 C41 C42 28.6(7) . . . . ?
C47 N11 C51 C50 56.6(6) . . . . ?
C48 N12 C50 C51 59.3(6) . . . . ?
C49 N12 C48 C47 176.0(5) . . . . ?
C49 N12 C50 C51 -178.7(5) . . . . ?
C50 N12 C48 C47 -61.3(6) . . . . ?
C51 N11 C41 C40 71.5(6) . . . . ?
C51 N11 C41 C42 -110.9(6) . . . . ?
C51 N11 C47 C48 -58.9(6) . . . . ?
C52 C53 C54 N13 176.6(5) . . . . ?
C52 C53 C62 O15 7.1(8) . . . . ?
C52 C53 C62 C61 -171.4(5) . . . . ?
C54 N13 N14 C55 81.6(6) . . . . ?
C54 N13 N14 C56 -153.5(5) . . . . ?
C54 N13 C63 C57 -174.7(5) . . . . ?
C54 N13 C63 C61 5.5(7) . . . . ?
C54 C53 C62 O15 -172.4(5) . . . . ?
C54 C53 C62 C61 9.1(7) . . . . ?
C55 N14 C56 O16 63.1(6) . . . . ?
C56 O16 C57 C58 158.6(5) . . . . ?
C56 O16 C57 C63 -20.1(7) . . . . ?
C57 O16 C56 N14 54.1(6) . . . . ?
C57 C58 C59 F4 -174.1(5) . . . . ?
C57 C58 C59 C60 4.5(8) . . . . ?
C58 N15 C64 C65 162.9(5) . . . . ?
C58 N15 C68 C67 -162.4(4) . . . . ?
C58 C57 C63 N13 176.0(5) . . . . ?
C58 C57 C63 C61 -4.2(8) . . . . ?
C58 C59 C60 C61 -5.5(8) . . . . ?
C59 C60 C61 C62 -175.8(5) . . . . ?
C59 C60 C61 C63 1.3(8) . . . . ?
C60 C61 C62 O15 -8.9(7) . . . . ?
C60 C61 C62 C53 169.7(5) . . . . ?
C60 C61 C63 N13 -176.8(5) . . . . ?
C60 C61 C63 C57 3.4(8) . . . . ?
C62 C53 C54 N13 -3.9(8) . . . . ?
C62 C61 C63 N13 0.3(7) . . . . ?
C62 C61 C63 C57 -179.4(5) . . . . ?
C63 N13 N14 C55 -92.1(5) . . . . ?
C63 N13 N14 C56 32.8(6) . . . . ?
C63 N13 C54 C53 -3.8(8) . . . . ?
C63 C57 C58 N15 -179.9(5) . . . . ?
C63 C57 C58 C59 0.4(8) . . . . ?
C63 C61 C62 O15 174.0(5) . . . . ?
C63 C61 C62 C53 -7.4(7) . . . . ?
C64 N15 C58 C57 -148.7(5) . . . . ?
C64 N15 C58 C59 31.0(8) . . . . ?
C64 N15 C68 C67 57.4(6) . . . . ?
C65 N16 C67 C68 58.2(6) . . . . ?
C66 N16 C65 C64 176.5(4) . . . . ?
C66 N16 C67 C68 -178.7(5) . . . . ?
C67 N16 C65 C64 -58.9(6) . . . . ?
C68 N15 C58 C57 74.1(6) . . . . ?
C68 N15 C58 C59 -106.1(6) . . . . ?
C68 N15 C64 C65 -58.7(6) . . . . ?
