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#$Date: 2024-10-06 09:19:50 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133696.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_7133696
loop_
_publ_author_name
'Hinz, Alexander'
'Winkler, Lucas'
'Sun, Xiaofei'
_publ_section_title
;
 CO reduction by calcium and ytterbium hydride complexes with a bulky
 monodentate carbazolyl ligand.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11291
_journal_page_last               11294
_journal_paper_doi               10.1039/d4cc03714f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C55 H83 N2 O Si2 Yb, C6 H14'
_chemical_formula_sum            'C61 H97 N2 O Si2 Yb'
_chemical_formula_weight         1103.62
_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_method           SHELXL-2018/3
_audit_update_record
;
2024-07-22 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                92.001(4)
_cell_angle_beta                 106.563(4)
_cell_angle_gamma                92.221(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7801(6)
_cell_length_b                   14.1233(8)
_cell_length_c                   18.7536(10)
_cell_measurement_reflns_used    12493
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      55.03
_cell_measurement_theta_min      3.41
_cell_volume                     2985.0(3)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      ' 1442 frames, detector distance = 80 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.1442
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34055
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         57.497
_diffrn_reflns_theta_min         4.285
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    5.583
_exptl_absorpt_correction_T_max  0.8484
_exptl_absorpt_correction_T_min  0.1828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       rod
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         12109
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0488P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6793
_reflns_number_total             12109
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03714f2.cif
_cod_data_source_block           AH-976-A
_cod_depositor_comments
'Adding full bibliography for 7133694--7133703.cif.'
_cod_database_code               7133696
_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_min   0.605
_shelx_estimated_absorpt_t_max   0.768
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 0.51623(2) 0.69963(2) 0.75884(2) 0.03734(10) Uani 1 1 d . . . . .
O1 O 0.3228(3) 0.7401(2) 0.69350(18) 0.0450(9) Uani 1 1 d . . . . .
C1 C 0.6515(4) 0.7195(3) 0.6115(2) 0.0268(10) Uani 1 1 d . . . . .
N1 N 0.5999(3) 0.6699(2) 0.65907(19) 0.0265(8) Uani 1 1 d . . . . .
Si1 Si 0.55430(12) 0.92929(10) 0.83260(8) 0.0408(3) Uani 1 1 d . . . . .
Si2 Si 0.49891(12) 0.77236(10) 0.92633(7) 0.0377(3) Uani 1 1 d . . . . .
C2 C 0.7516(4) 0.7831(3) 0.6292(3) 0.0294(10) Uani 1 1 d . . . . .
N2 N 0.5284(3) 0.8155(3) 0.8512(2) 0.0340(9) Uani 1 1 d . . . . .
C4 C 0.7262(4) 0.7993(3) 0.4949(3) 0.0295(10) Uani 1 1 d . . . . .
C3 C 0.7855(4) 0.8186(3) 0.5695(3) 0.0333(11) Uani 1 1 d . . . . .
H3 H 0.854995 0.859367 0.580822 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3030(4) 0.5465(3) 0.4951(2) 0.0285(10) Uani 1 1 d . . . . .
C8 C 0.3921(4) 0.6028(3) 0.4791(2) 0.0276(10) Uani 1 1 d . . . . .
H8 H 0.385033 0.617397 0.429000 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4901(4) 0.6375(3) 0.5351(2) 0.0265(10) Uani 1 1 d . . . . .
C6 C 0.5884(4) 0.7009(3) 0.5362(2) 0.0269(10) Uani 1 1 d . . . . .
C5 C 0.6241(4) 0.7386(3) 0.4778(3) 0.0329(11) Uani 1 1 d . . . . .
H5 H 0.580182 0.723398 0.427554 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3240(4) 0.5198(3) 0.5683(2) 0.0286(10) Uani 1 1 d . . . . .
H10 H 0.268121 0.476590 0.579236 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4222(3) 0.5528(3) 0.6268(2) 0.0245(10) Uani 1 1 d . . . . .
C12 C 0.5039(4) 0.6180(3) 0.6101(2) 0.0256(10) Uani 1 1 d . . . . .
C13 C 0.8239(4) 0.8123(3) 0.7066(3) 0.0304(11) Uani 1 1 d . . . . .
C14 C 0.8424(4) 0.7519(3) 0.7645(3) 0.0310(11) Uani 1 1 d . . . . .
H14 H 0.806036 0.689718 0.755261 0.037 Uiso 1 1 calc R U . . .
C15 C 0.9134(4) 0.7790(3) 0.8371(2) 0.0309(11) Uani 1 1 d . . . . .
C16 C 0.9668(4) 0.8708(3) 0.8483(3) 0.0378(12) Uani 1 1 d . . . . .
H16 H 1.016907 0.890356 0.896354 0.045 Uiso 1 1 calc R U . . .
C17 C 0.9489(4) 0.9344(3) 0.7913(3) 0.0338(11) Uani 1 1 d . . . . .
C18 C 0.8767(4) 0.9042(3) 0.7222(3) 0.0324(11) Uani 1 1 d . . . . .
H18 H 0.861978 0.947472 0.683382 0.039 Uiso 1 1 calc R U . . .
C19 C 0.9291(4) 0.7102(3) 0.8984(3) 0.0365(12) Uani 1 1 d . . . . .
C20 C 0.8051(4) 0.6721(4) 0.9018(3) 0.0481(14) Uani 1 1 d . . . . .
H20A H 0.764624 0.635785 0.855413 0.072 Uiso 1 1 calc R U . . .
H20B H 0.757744 0.725581 0.908202 0.072 Uiso 1 1 calc R U . . .
H20C H 0.814766 0.630971 0.943929 0.072 Uiso 1 1 calc R U . . .
C21 C 0.9927(6) 0.7574(4) 0.9759(3) 0.0627(17) Uani 1 1 d . . . . .
H21A H 1.072047 0.781667 0.976566 0.094 Uiso 1 1 calc R U . . .
H21B H 0.999398 0.710476 1.013994 0.094 Uiso 1 1 calc R U . . .
H21C H 0.946815 0.809897 0.986228 0.094 Uiso 1 1 calc R U . . .
C22 C 1.0009(5) 0.6274(4) 0.8847(3) 0.0574(15) Uani 1 1 d . . . . .
H22A H 0.962000 0.596514 0.835749 0.086 Uiso 1 1 calc R U . . .
H22B H 1.005994 0.581582 0.923382 0.086 Uiso 1 1 calc R U . . .
H22C H 1.080929 0.651076 0.886181 0.086 Uiso 1 1 calc R U . . .
C23 C 1.0073(4) 1.0350(4) 0.8042(3) 0.0435(13) Uani 1 1 d . . . . .
C24 C 1.0950(6) 1.0510(5) 0.8809(4) 0.077(2) Uani 1 1 d . . . . .
H24A H 1.152591 1.001328 0.889041 0.116 Uiso 1 1 calc R U . . .
H24B H 1.052578 1.048881 0.918814 0.116 Uiso 1 1 calc R U . . .
H24C H 1.136698 1.113168 0.884334 0.116 Uiso 1 1 calc R U . . .
C25 C 1.0764(5) 1.0492(4) 0.7467(4) 0.0693(18) Uani 1 1 d . . . . .
H25A H 1.020862 1.045601 0.696432 0.104 Uiso 1 1 calc R U . . .
H25B H 1.133383 0.999467 0.750687 0.104 Uiso 1 1 calc R U . . .
H25C H 1.118881 1.111454 0.756213 0.104 Uiso 1 1 calc R U . . .
C26 C 0.9119(5) 1.1059(4) 0.7954(4) 0.075(2) Uani 1 1 d . . . . .
H26A H 0.850934 1.092367 0.747784 0.113 Uiso 1 1 calc R U . . .
H26B H 0.946979 1.170103 0.796335 0.113 Uiso 1 1 calc R U . . .
H26C H 0.875800 1.101052 0.836281 0.113 Uiso 1 1 calc R U . . .
C27 C 0.7776(4) 0.8344(3) 0.4328(3) 0.0357(12) Uani 1 1 d . . . . .
C28 C 0.8477(5) 0.9298(4) 0.4567(3) 0.0575(16) Uani 1 1 d . . . . .
H28A H 0.872981 0.953722 0.414880 0.086 Uiso 1 1 calc R U . . .
H28B H 0.917655 0.920979 0.498725 0.086 Uiso 1 1 calc R U . . .
H28C H 0.797324 0.975474 0.471641 0.086 Uiso 1 1 calc R U . . .
C29 C 0.8629(5) 0.7641(4) 0.4189(3) 0.0514(14) Uani 1 1 d . . . . .
H29A H 0.819503 0.703938 0.398707 0.077 Uiso 1 1 calc R U . . .
H29B H 0.923032 0.753630 0.465827 0.077 Uiso 1 1 calc R U . . .
H29C H 0.901583 0.789046 0.383107 0.077 Uiso 1 1 calc R U . . .
C30 C 0.6816(5) 0.8462(5) 0.3609(3) 0.0642(18) Uani 1 1 d . . . . .
H30A H 0.717486 0.869495 0.323298 0.096 Uiso 1 1 calc R U . . .
H30B H 0.625807 0.891795 0.369590 0.096 Uiso 1 1 calc R U . . .
H30C H 0.639329 0.784846 0.343320 0.096 Uiso 1 1 calc R U . . .
C31 C 0.1851(4) 0.5214(3) 0.4352(2) 0.0291(10) Uani 1 1 d . . . . .
C32 C 0.2005(4) 0.5084(4) 0.3584(3) 0.0376(12) Uani 1 1 d . . . . .
H32A H 0.125055 0.485290 0.323278 0.056 Uiso 1 1 calc R U . . .
H32B H 0.260832 0.462196 0.359329 0.056 Uiso 1 1 calc R U . . .
H32C H 0.225773 0.569259 0.342810 0.056 Uiso 1 1 calc R U . . .
C33 C 0.1225(4) 0.4310(3) 0.4521(3) 0.0423(13) Uani 1 1 d . . . . .
H33A H 0.046270 0.419062 0.413928 0.064 Uiso 1 1 calc R U . . .
H33B H 0.109056 0.439188 0.501078 0.064 Uiso 1 1 calc R U . . .
H33C H 0.172336 0.377005 0.451964 0.064 Uiso 1 1 calc R U . . .
C34 C 0.1053(4) 0.6056(4) 0.4365(3) 0.0444(13) Uani 1 1 d . . . . .
H34A H 0.141855 0.663272 0.423053 0.067 Uiso 1 1 calc R U . . .
H34B H 0.096246 0.615165 0.486546 0.067 Uiso 1 1 calc R U . . .
H34C H 0.027200 0.591792 0.400638 0.067 Uiso 1 1 calc R U . . .
C35 C 0.4362(4) 0.5108(3) 0.7014(2) 0.0266(10) Uani 1 1 d . . . . .
C36 C 0.3365(4) 0.4975(3) 0.7269(2) 0.0293(10) Uani 1 1 d . . . . .
H36 H 0.265438 0.526516 0.702056 0.035 Uiso 1 1 calc R U . . .
C37 C 0.3382(4) 0.4430(3) 0.7876(2) 0.0297(11) Uani 1 1 d . . . . .
C38 C 0.4474(4) 0.4048(3) 0.8240(2) 0.0304(11) Uani 1 1 d . . . . .
H38 H 0.451195 0.366850 0.865395 0.036 Uiso 1 1 calc R U . . .
C39 C 0.5495(4) 0.4199(3) 0.8023(3) 0.0306(11) Uani 1 1 d . . . . .
C40 C 0.5433(4) 0.4740(3) 0.7409(2) 0.0281(10) Uani 1 1 d . . . . .
H40 H 0.612548 0.486099 0.725634 0.034 Uiso 1 1 calc R U . . .
C41 C 0.2296(4) 0.4199(3) 0.8135(2) 0.0307(11) Uani 1 1 d . . . . .
C42 C 0.1213(4) 0.4700(4) 0.7683(3) 0.0485(14) Uani 1 1 d . . . . .
H42A H 0.139681 0.538576 0.771723 0.073 Uiso 1 1 calc R U . . .
H42B H 0.054191 0.456546 0.788080 0.073 Uiso 1 1 calc R U . . .
H42C H 0.100839 0.446956 0.716054 0.073 Uiso 1 1 calc R U . . .
C43 C 0.2000(5) 0.3132(4) 0.8009(3) 0.0509(14) Uani 1 1 d . . . . .
H43A H 0.179401 0.295985 0.747528 0.076 Uiso 1 1 calc R U . . .
H43B H 0.132755 0.296311 0.819760 0.076 Uiso 1 1 calc R U . . .
H43C H 0.269025 0.278762 0.827396 0.076 Uiso 1 1 calc R U . . .
C44 C 0.2527(4) 0.4480(4) 0.8960(3) 0.0436(13) Uani 1 1 d . . . . .
H44A H 0.264075 0.517168 0.903296 0.065 Uiso 1 1 calc R U . . .
H44B H 0.324072 0.418461 0.925052 0.065 Uiso 1 1 calc R U . . .
H44C H 0.184688 0.426487 0.912601 0.065 Uiso 1 1 calc R U . . .
C45 C 0.6622(4) 0.3701(3) 0.8439(3) 0.0400(12) Uani 1 1 d . . . . .
C46 C 0.6354(5) 0.2636(4) 0.8378(4) 0.0629(17) Uani 1 1 d . . . . .
H46A H 0.616193 0.241103 0.785484 0.094 Uiso 1 1 calc R U . . .
H46B H 0.567857 0.248987 0.856925 0.094 Uiso 1 1 calc R U . . .
H46C H 0.704975 0.232023 0.867028 0.094 Uiso 1 1 calc R U . . .
C47 C 0.6986(5) 0.4037(4) 0.9272(3) 0.0508(14) Uani 1 1 d . . . . .
H47A H 0.709842 0.472979 0.931590 0.076 Uiso 1 1 calc R U . . .
H47B H 0.772801 0.375412 0.953322 0.076 Uiso 1 1 calc R U . . .
H47C H 0.636101 0.383854 0.949419 0.076 Uiso 1 1 calc R U . . .
C48 C 0.7682(4) 0.3930(4) 0.8149(3) 0.0543(15) Uani 1 1 d . . . . .
H48A H 0.751246 0.367896 0.763343 0.081 Uiso 1 1 calc R U . . .
H48B H 0.838330 0.363762 0.845959 0.081 Uiso 1 1 calc R U . . .
H48C H 0.783205 0.461871 0.816787 0.081 Uiso 1 1 calc R U . . .
C49 C 0.5613(5) 0.9328(4) 0.7341(3) 0.0614(16) Uani 1 1 d . . . . .
H49A H 0.483402 0.913547 0.699899 0.092 Uiso 1 1 calc R U . . .
H49B H 0.620190 0.889165 0.726701 0.092 Uiso 1 1 calc R U . . .
H49C H 0.584117 0.997346 0.724140 0.092 Uiso 1 1 calc R U . . .
C50 C 0.6964(5) 0.9831(4) 0.8951(4) 0.0650(17) Uani 1 1 d . . . . .
H50A H 0.761854 0.944045 0.891901 0.098 Uiso 1 1 calc R U . . .
H50B H 0.692049 0.986522 0.946525 0.098 Uiso 1 1 calc R U . . .
H50C H 0.709951 1.047195 0.879698 0.098 Uiso 1 1 calc R U . . .
C51 C 0.4345(6) 1.0099(4) 0.8391(4) 0.074(2) Uani 1 1 d . . . . .
H51A H 0.455584 1.074443 0.827976 0.111 Uiso 1 1 calc R U . . .
H51B H 0.425776 1.010054 0.889501 0.111 Uiso 1 1 calc R U . . .
H51C H 0.359461 0.987428 0.803093 0.111 Uiso 1 1 calc R U . . .
C52 C 0.6135(5) 0.8007(4) 1.0165(3) 0.0546(15) Uani 1 1 d . . . . .
H52A H 0.689896 0.778525 1.013578 0.082 Uiso 1 1 calc R U . . .
H52B H 0.590535 0.769116 1.056333 0.082 Uiso 1 1 calc R U . . .
H52C H 0.620398 0.869487 1.027036 0.082 Uiso 1 1 calc R U . . .
C53 C 0.3553(5) 0.8066(5) 0.9420(3) 0.0619(17) Uani 1 1 d . . . . .
H53A H 0.358784 0.874968 0.953724 0.093 Uiso 1 1 calc R U . . .
H53B H 0.342023 0.772155 0.983681 0.093 Uiso 1 1 calc R U . . .
H53C H 0.290080 0.790385 0.896936 0.093 Uiso 1 1 calc R U . . .
C54 C 0.4912(5) 0.6392(3) 0.9127(3) 0.0489(14) Uani 1 1 d . . . . .
H54A H 0.422181 0.619074 0.870909 0.073 Uiso 1 1 calc R U . . .
H54B H 0.483927 0.610447 0.958114 0.073 Uiso 1 1 calc R U . . .
H54C H 0.563569 0.618923 0.902078 0.073 Uiso 1 1 calc R U . . .
C55 C 0.2806(5) 0.7657(4) 0.6161(3) 0.0574(14) Uani 1 1 d . U . . .
H55A H 0.279674 0.710998 0.581416 0.069 Uiso 0.51(2) 1 calc R U P A 1
H55B H 0.329750 0.818938 0.605611 0.069 Uiso 0.51(2) 1 calc R U P A 1
H55C H 0.345455 0.798109 0.600901 0.069 Uiso 0.49(2) 1 calc R U P A 2
H55D H 0.252317 0.708166 0.583117 0.069 Uiso 0.49(2) 1 calc R U P A 2
C56 C 0.1508(16) 0.7961(14) 0.6106(10) 0.061(3) Uani 0.51(2) 1 d . U P A 1
H56A H 0.147282 0.866055 0.612321 0.074 Uiso 0.51(2) 1 calc R U P A 1
H56B H 0.093605 0.769642 0.563981 0.074 Uiso 0.51(2) 1 calc R U P A 1
C57 C 0.1234(13) 0.7537(15) 0.6802(9) 0.060(2) Uani 0.51(2) 1 d . U P A 1
H57A H 0.066908 0.791938 0.697605 0.073 Uiso 0.51(2) 1 calc R U P A 1
H57B H 0.091240 0.687224 0.669667 0.073 Uiso 0.51(2) 1 calc R U P A 1
C56B C 0.1860(17) 0.8274(14) 0.6105(10) 0.062(2) Uani 0.49(2) 1 d . U P A 2
H56C H 0.216576 0.893875 0.623898 0.074 Uiso 0.49(2) 1 calc R U P A 2
H56D H 0.130902 0.823906 0.559498 0.074 Uiso 0.49(2) 1 calc R U P A 2
C57B C 0.1294(13) 0.7931(16) 0.6621(10) 0.062(2) Uani 0.49(2) 1 d . U P A 2
H57C H 0.072973 0.739153 0.639561 0.074 Uiso 0.49(2) 1 calc R U P A 2
H57D H 0.085607 0.843760 0.678792 0.074 Uiso 0.49(2) 1 calc R U P A 2
C58 C 0.2358(5) 0.7592(4) 0.7319(3) 0.0543(13) Uani 1 1 d . U . . .
H58A H 0.239173 0.712343 0.770421 0.065 Uiso 0.51(2) 1 calc R U P A 1
H58B H 0.252196 0.823323 0.756846 0.065 Uiso 0.51(2) 1 calc R U P A 1
H58C H 0.264119 0.810227 0.771362 0.065 Uiso 0.49(2) 1 calc R U P A 2
H58D H 0.211496 0.701676 0.753657 0.065 Uiso 0.49(2) 1 calc R U P A 2
C59 C 0.4569(6) 0.9588(4) 0.5013(4) 0.0683(18) Uani 1 1 d . . . . .
H59A H 0.502812 0.903710 0.521759 0.082 Uiso 1 1 calc R U . . .
H59B H 0.410462 0.977210 0.535589 0.082 Uiso 1 1 calc R U . . .
C60 C 0.3730(6) 0.9298(5) 0.4264(4) 0.078(2) Uani 1 1 d . . . . .
H60A H 0.329941 0.985797 0.405118 0.094 Uiso 1 1 calc R U . . .
H60B H 0.419661 0.909107 0.392842 0.094 Uiso 1 1 calc R U . . .
C61 C 0.2840(6) 0.8515(5) 0.4278(4) 0.082(2) Uani 1 1 d . . . . .
H61A H 0.243629 0.827791 0.376775 0.123 Uiso 1 1 calc R U . . .
H61B H 0.225637 0.875798 0.451100 0.123 Uiso 1 1 calc R U . . .
H61C H 0.324659 0.799770 0.456521 0.123 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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -9.3530 9.8114 '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
N2 Yb1 O1 91.69(12) . . ?
N2 Yb1 N1 138.51(13) . . ?
O1 Yb1 N1 101.32(11) . . ?
N2 Yb1 C35 147.18(13) . . ?
O1 Yb1 C35 84.85(12) . . ?
N1 Yb1 C35 73.82(12) . . ?
N2 Yb1 C12 158.07(13) . . ?
O1 Yb1 C12 80.62(11) . . ?
N1 Yb1 C12 28.01(11) . . ?
C35 Yb1 C12 53.05(12) . . ?
N2 Yb1 C11 163.33(12) . . ?
O1 Yb1 C11 72.65(11) . . ?
N1 Yb1 C11 53.27(11) . . ?
C35 Yb1 C11 28.99(12) . . ?
C12 Yb1 C11 26.93(11) . . ?
N2 Yb1 C54 61.03(13) . . ?
O1 Yb1 C54 103.66(13) . . ?
N1 Yb1 C54 147.52(13) . . ?
C35 Yb1 C54 88.05(13) . . ?
C12 Yb1 C54 140.70(13) . . ?
C11 Yb1 C54 116.23(12) . . ?
N2 Yb1 Si2 27.57(10) . . ?
O1 Yb1 Si2 95.47(9) . . ?
N1 Yb1 Si2 159.25(8) . . ?
C35 Yb1 Si2 120.21(9) . . ?
C12 Yb1 Si2 172.28(9) . . ?
C11 Yb1 Si2 145.45(8) . . ?
C54 Yb1 Si2 33.70(10) . . ?
N2 Yb1 Si1 25.75(10) . . ?
O1 Yb1 Si1 85.90(9) . . ?
N1 Yb1 Si1 115.56(9) . . ?
C35 Yb1 Si1 168.03(9) . . ?
C12 Yb1 Si1 132.45(9) . . ?
C11 Yb1 Si1 151.32(8) . . ?
C54 Yb1 Si1 86.77(10) . . ?
Si2 Yb1 Si1 53.27(3) . . ?
C58 O1 C55 110.6(4) . . ?
C58 O1 Yb1 121.2(3) . . ?
C55 O1 Yb1 127.4(3) . . ?
C6 C1 N1 111.8(4) . . ?
C6 C1 C2 118.8(4) . . ?
N1 C1 C2 129.4(4) . . ?
C12 N1 C1 103.6(3) . . ?
C12 N1 Yb1 98.9(3) . . ?
C1 N1 Yb1 140.0(3) . . ?
N2 Si1 C50 112.7(2) . . ?
N2 Si1 C49 108.7(2) . . ?
C50 Si1 C49 108.2(3) . . ?
N2 Si1 C51 114.0(2) . . ?
C50 Si1 C51 107.0(3) . . ?
C49 Si1 C51 105.8(3) . . ?
N2 Si1 Yb1 36.41(13) . . ?
C50 Si1 Yb1 124.5(2) . . ?
C49 Si1 Yb1 72.32(19) . . ?
C51 Si1 Yb1 126.7(2) . . ?
N2 Si2 C52 115.7(2) . . ?
N2 Si2 C53 115.8(2) . . ?
C52 Si2 C53 105.3(3) . . ?
N2 Si2 C54 106.4(2) . . ?
C52 Si2 C54 105.8(3) . . ?
C53 Si2 C54 107.2(3) . . ?
N2 Si2 Yb1 39.76(13) . . ?
C52 Si2 Yb1 132.46(19) . . ?
C53 Si2 Yb1 121.9(2) . . ?
C54 Si2 Yb1 67.10(17) . . ?
C3 C2 C1 116.6(4) . . ?
C3 C2 C13 118.9(4) . . ?
C1 C2 C13 124.5(4) . . ?
Si2 N2 Si1 129.3(2) . . ?
Si2 N2 Yb1 112.67(19) . . ?
Si1 N2 Yb1 117.8(2) . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 C27 121.3(4) . . ?
C5 C4 C27 120.9(4) . . ?
C4 C3 C2 125.4(4) . . ?
C4 C3 H3 117.3 . . ?
C2 C3 H3 117.3 . . ?
C10 C9 C8 116.7(4) . . ?
C10 C9 C31 122.3(4) . . ?
C8 C9 C31 120.8(4) . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C7 C12 121.5(4) . . ?
C8 C7 C6 133.1(4) . . ?
C12 C7 C6 105.2(4) . . ?
C5 C6 C1 123.0(4) . . ?
C5 C6 C7 130.4(4) . . ?
C1 C6 C7 106.6(4) . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C9 C10 C11 124.1(4) . . ?
C9 C10 H10 118.0 . . ?
C11 C10 H10 118.0 . . ?
C10 C11 C12 117.5(4) . . ?
C10 C11 C35 117.1(4) . . ?
C12 C11 C35 125.3(4) . . ?
C10 C11 Yb1 145.5(3) . . ?
C12 C11 Yb1 70.7(2) . . ?
C35 C11 Yb1 67.0(2) . . ?
N1 C12 C7 112.6(4) . . ?
N1 C12 C11 128.8(4) . . ?
C7 C12 C11 118.6(4) . . ?
N1 C12 Yb1 53.1(2) . . ?
C7 C12 Yb1 145.3(3) . . ?
C11 C12 Yb1 82.4(3) . . ?
C14 C13 C18 117.6(4) . . ?
C14 C13 C2 122.6(4) . . ?
C18 C13 C2 119.7(4) . . ?
C13 C14 C15 122.3(4) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 117.2(4) . . ?
C16 C15 C19 122.9(4) . . ?
C14 C15 C19 119.9(4) . . ?
C17 C16 C15 122.1(4) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C18 C17 C16 117.8(4) . . ?
C18 C17 C23 120.4(4) . . ?
C16 C17 C23 121.8(4) . . ?
C17 C18 C13 122.9(4) . . ?
C17 C18 H18 118.6 . . ?
C13 C18 H18 118.6 . . ?
C15 C19 C22 110.7(4) . . ?
C15 C19 C21 112.3(4) . . ?
C22 C19 C21 108.2(4) . . ?
C15 C19 C20 109.2(4) . . ?
C22 C19 C20 109.6(4) . . ?
C21 C19 C20 106.6(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C24 108.9(5) . . ?
C26 C23 C17 109.0(4) . . ?
C24 C23 C17 112.6(4) . . ?
C26 C23 C25 110.8(5) . . ?
C24 C23 C25 107.4(5) . . ?
C17 C23 C25 108.3(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C30 109.1(5) . . ?
C29 C27 C28 107.2(4) . . ?
C30 C27 C28 108.6(4) . . ?
C29 C27 C4 109.2(4) . . ?
C30 C27 C4 111.9(4) . . ?
C28 C27 C4 110.8(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C9 112.5(4) . . ?
C32 C31 C33 108.4(4) . . ?
C9 C31 C33 112.0(4) . . ?
C32 C31 C34 109.2(4) . . ?
C9 C31 C34 106.2(4) . . ?
C33 C31 C34 108.4(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 119.3(4) . . ?
C36 C35 C11 119.2(4) . . ?
C40 C35 C11 121.0(4) . . ?
C36 C35 Yb1 101.1(3) . . ?
C40 C35 Yb1 92.1(3) . . ?
C11 C35 Yb1 84.0(2) . . ?
C37 C36 C35 121.9(4) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 116.5(4) . . ?
C36 C37 C41 123.8(4) . . ?
C38 C37 C41 119.6(4) . . ?
C39 C38 C37 123.1(4) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C38 C39 C40 118.4(4) . . ?
C38 C39 C45 118.5(4) . . ?
C40 C39 C45 123.0(4) . . ?
C39 C40 C35 120.7(4) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C37 C41 C44 111.1(3) . . ?
C37 C41 C43 108.2(4) . . ?
C44 C41 C43 109.6(4) . . ?
C37 C41 C42 111.5(4) . . ?
C44 C41 C42 109.1(4) . . ?
C43 C41 C42 107.3(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C48 109.5(4) . . ?
C46 C45 C39 109.2(4) . . ?
C48 C45 C39 113.3(4) . . ?
C46 C45 C47 108.8(4) . . ?
C48 C45 C47 106.9(4) . . ?
C39 C45 C47 109.1(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 Yb1 79.19(17) . . ?
Si2 C54 H54A 109.5 . . ?
Yb1 C54 H54A 66.9 . . ?
Si2 C54 H54B 109.5 . . ?
Yb1 C54 H54B 171.3 . . ?
H54A C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
Yb1 C54 H54C 65.9 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56B C55 O1 107.4(8) . . ?
O1 C55 C56 101.7(8) . . ?
O1 C55 H55A 111.4 . . ?
C56 C55 H55A 111.4 . . ?
O1 C55 H55B 111.4 . . ?
C56 C55 H55B 111.4 . . ?
H55A C55 H55B 109.3 . . ?
C56B C55 H55C 110.2 . . ?
O1 C55 H55C 110.2 . . ?
C56B C55 H55D 110.2 . . ?
O1 C55 H55D 110.2 . . ?
H55C C55 H55D 108.5 . . ?
C57 C56 C55 104.3(10) . . ?
C57 C56 H56A 110.9 . . ?
C55 C56 H56A 110.9 . . ?
C57 C56 H56B 110.9 . . ?
C55 C56 H56B 110.9 . . ?
H56A C56 H56B 108.9 . . ?
C58 C57 C56 101.5(11) . . ?
C58 C57 H57A 111.5 . . ?
C56 C57 H57A 111.5 . . ?
C58 C57 H57B 111.5 . . ?
C56 C57 H57B 111.5 . . ?
H57A C57 H57B 109.3 . . ?
C57B C56B C55 103.8(12) . . ?
C57B C56B H56C 111.0 . . ?
C55 C56B H56C 111.0 . . ?
C57B C56B H56D 111.0 . . ?
C55 C56B H56D 111.0 . . ?
H56C C56B H56D 109.0 . . ?
C56B C57B C58 105.5(11) . . ?
C56B C57B H57C 110.6 . . ?
C58 C57B H57C 110.6 . . ?
C56B C57B H57D 110.6 . . ?
C58 C57B H57D 110.6 . . ?
H57C C57B H57D 108.8 . . ?
C57 C58 O1 108.8(8) . . ?
O1 C58 C57B 99.2(8) . . ?
C57 C58 H58A 109.9 . . ?
O1 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
O1 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
O1 C58 H58C 111.9 . . ?
C57B C58 H58C 111.9 . . ?
O1 C58 H58D 111.9 . . ?
C57B C58 H58D 111.9 . . ?
H58C C58 H58D 109.6 . . ?
C60 C59 C59 113.2(7) . 2_676 ?
C60 C59 H59A 108.9 . . ?
C59 C59 H59A 108.9 2_676 . ?
C60 C59 H59B 108.9 . . ?
C59 C59 H59B 108.9 2_676 . ?
H59A C59 H59B 107.8 . . ?
C61 C60 C59 114.3(6) . . ?
C61 C60 H60A 108.7 . . ?
C59 C60 H60A 108.7 . . ?
C61 C60 H60B 108.7 . . ?
C59 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N2 2.311(4) . ?
Yb1 O1 2.362(3) . ?
Yb1 N1 2.383(4) . ?
Yb1 C35 2.861(4) . ?
Yb1 C12 2.943(4) . ?
Yb1 C11 3.092(4) . ?
Yb1 C54 3.127(5) . ?
Yb1 Si2 3.3346(14) . ?
Yb1 Si1 3.4432(15) . ?
O1 C58 1.440(6) . ?
O1 C55 1.458(6) . ?
C1 C6 1.405(6) . ?
C1 N1 1.406(5) . ?
C1 C2 1.408(6) . ?
N1 C12 1.399(5) . ?
Si1 N2 1.691(4) . ?
Si1 C50 1.864(6) . ?
Si1 C49 1.875(6) . ?
Si1 C51 1.875(6) . ?
Si2 N2 1.672(4) . ?
Si2 C52 1.857(6) . ?
Si2 C53 1.876(6) . ?
Si2 C54 1.884(5) . ?
C2 C3 1.395(6) . ?
C2 C13 1.493(6) . ?
C4 C3 1.386(6) . ?
C4 C5 1.402(6) . ?
C4 C27 1.546(6) . ?
C3 H3 0.9500 . ?
C9 C10 1.393(6) . ?
C9 C8 1.397(6) . ?
C9 C31 1.536(6) . ?
C8 C7 1.380(6) . ?
C8 H8 0.9500 . ?
C7 C12 1.408(6) . ?
C7 C6 1.431(6) . ?
C6 C5 1.394(6) . ?
C5 H5 0.9500 . ?
C10 C11 1.399(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(6) . ?
C11 C35 1.507(6) . ?
C13 C14 1.378(6) . ?
C13 C18 1.401(6) . ?
C14 C15 1.409(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(6) . ?
C15 C19 1.508(7) . ?
C16 C17 1.396(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(6) . ?
C17 C23 1.534(7) . ?
C18 H18 0.9500 . ?
C19 C22 1.525(7) . ?
C19 C21 1.546(7) . ?
C19 C20 1.557(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.512(8) . ?
C23 C24 1.516(8) . ?
C23 C25 1.541(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.507(7) . ?
C27 C30 1.511(7) . ?
C27 C28 1.535(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.507(6) . ?
C31 C33 1.538(6) . ?
C31 C34 1.549(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.397(6) . ?
C35 C40 1.399(6) . ?
C36 C37 1.392(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.411(6) . ?
C37 C41 1.522(6) . ?
C38 C39 1.386(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(6) . ?
C39 C45 1.544(6) . ?
C40 H40 0.9500 . ?
C41 C44 1.527(7) . ?
C41 C43 1.529(7) . ?
C41 C42 1.530(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.519(7) . ?
C45 C48 1.526(7) . ?
C45 C47 1.550(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56B 1.423(16) . ?
C55 C56 1.581(18) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C56 C57 1.56(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.398(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C56B C57B 1.41(2) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B C58 1.633(19) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
C59 C60 1.503(10) . ?
C59 C59 1.525(12) 2_676 ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.499(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
