#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:19:50 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133695.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_7133695
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         'C54 H71 N Yb, 2 (C6 H6)'
_chemical_formula_sum            'C66 H83 N Yb'
_chemical_formula_weight         1063.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                114.438(2)
_cell_angle_beta                 95.447(3)
_cell_angle_gamma                113.394(3)
_cell_formula_units_Z            2
_cell_length_a                   13.6301(5)
_cell_length_b                   16.0796(5)
_cell_length_c                   16.2110(5)
_cell_measurement_reflns_used    43577
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      2.05
_cell_volume                     2822.3(2)
_computing_cell_refinement
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_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 2.3, Darmstadt 2023
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      ' 455 frames, detector distance = 40 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  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29707
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.051
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  0.8966
_exptl_absorpt_correction_T_min  0.8229
_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.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.065
_refine_diff_density_max         3.315
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         12569
_refine_ls_number_restraints     618
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0302
_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)+(0.0477P)²+1.8778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11112
_reflns_number_total             12569
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03714f2.cif
_cod_data_source_block           AH1105B
_cod_depositor_comments
'Adding full bibliography for 7133694--7133703.cif.'
_cod_original_cell_volume        2822.27(18)
_cod_database_code               7133695
_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   0.828
_shelx_estimated_absorpt_t_max   0.898
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 0.37081(2) 0.47879(2) 0.44201(2) 0.01470(4) Uani 1 1 d . . . . .
H1 H 0.550(3) 0.595(3) 0.510(2) 0.027(9) Uiso 1 1 d . . . . .
N1 N 0.36189(17) 0.48277(16) 0.29647(15) 0.0112(4) Uani 1 1 d . . . . .
C1 C 0.3646(2) 0.39157(19) 0.24213(17) 0.0110(5) Uani 1 1 d . . . . .
C2 C 0.3046(2) 0.29431(19) 0.23839(17) 0.0115(5) Uani 1 1 d . . . . .
C3 C 0.3286(2) 0.21515(19) 0.18483(18) 0.0131(5) Uani 1 1 d . . . . .
H3 H 0.291103 0.150497 0.183691 0.016 Uiso 1 1 calc R U . . .
C4 C 0.4049(2) 0.22548(19) 0.13254(17) 0.0128(5) Uani 1 1 d . . . . .
C5 C 0.4614(2) 0.32133(19) 0.13547(17) 0.0127(5) Uani 1 1 d . . . . .
H5 H 0.512151 0.330201 0.099665 0.015 Uiso 1 1 calc R U . . .
C6 C 0.4433(2) 0.40344(19) 0.19067(17) 0.0119(5) Uani 1 1 d . . . . .
C7 C 0.4932(2) 0.51149(19) 0.21496(18) 0.0128(5) Uani 1 1 d . . . . .
C8 C 0.5768(2) 0.5711(2) 0.18910(18) 0.0135(5) Uani 1 1 d . . . . .
H8 H 0.609375 0.539744 0.145055 0.016 Uiso 1 1 calc R U . . .
C9 C 0.6119(2) 0.6776(2) 0.22876(18) 0.0141(5) Uani 1 1 d . . . . .
C10 C 0.5605(2) 0.71993(19) 0.29249(18) 0.0140(5) Uani 1 1 d . . . . .
H10 H 0.585474 0.792529 0.320044 0.017 Uiso 1 1 calc R U . . .
C11 C 0.4747(2) 0.66205(19) 0.31822(18) 0.0123(5) Uani 1 1 d . . . . .
C12 C 0.4411(2) 0.55527(19) 0.27914(17) 0.0110(5) Uani 1 1 d . . . . .
C13 C 0.2135(2) 0.27219(18) 0.28213(17) 0.0115(5) Uani 1 1 d . . . . .
C14 C 0.1253(2) 0.29184(19) 0.26110(18) 0.0131(5) Uani 1 1 d . . . . .
H14 H 0.130839 0.329312 0.227733 0.016 Uiso 1 1 calc R U . . .
C15 C 0.0299(2) 0.25711(19) 0.28852(18) 0.0137(5) Uani 1 1 d . . . . .
C16 C 0.0269(2) 0.20640(19) 0.34144(19) 0.0149(5) Uani 1 1 d . . . . .
H16 H -0.038090 0.181942 0.360001 0.018 Uiso 1 1 calc R U . . .
C17 C 0.1144(2) 0.19038(19) 0.36784(19) 0.0148(5) Uani 1 1 d . . . . .
C18 C 0.2083(2) 0.22369(19) 0.33666(18) 0.0129(5) Uani 1 1 d . . . . .
H18 H 0.269148 0.212822 0.353175 0.015 Uiso 1 1 calc R U . . .
C19 C -0.0730(2) 0.2663(2) 0.2556(2) 0.0204(6) Uani 1 1 d . . . . .
C20 C -0.0438(3) 0.3456(3) 0.2210(3) 0.0357(8) Uani 1 1 d . . . . .
H20A H -0.025431 0.319187 0.161608 0.053 Uiso 1 1 calc R U . . .
H20B H 0.021121 0.411664 0.269502 0.053 Uiso 1 1 calc R U . . .
H20C H -0.108237 0.356709 0.209543 0.053 Uiso 1 1 calc R U . . .
C21 C -0.1235(3) 0.3002(3) 0.3358(2) 0.0295(7) Uani 1 1 d . . . . .
H21A H -0.190029 0.303129 0.311701 0.044 Uiso 1 1 calc R U . . .
H21B H -0.067661 0.369289 0.388339 0.044 Uiso 1 1 calc R U . . .
H21C H -0.144988 0.249946 0.358851 0.044 Uiso 1 1 calc R U . . .
C22 C -0.1608(3) 0.1582(3) 0.1744(3) 0.0507(11) Uani 1 1 d . . . . .
H22A H -0.229890 0.159752 0.154270 0.076 Uiso 1 1 calc R U . . .
H22B H -0.177165 0.107257 0.196404 0.076 Uiso 1 1 calc R U . . .
H22C H -0.131631 0.138403 0.120439 0.076 Uiso 1 1 calc R U . . .
C23 C 0.1127(2) 0.1365(2) 0.4271(2) 0.0205(6) Uani 1 1 d . . . . .
C24 C 0.0090(3) 0.1124(3) 0.4610(3) 0.0303(7) Uani 1 1 d . . . . .
H24A H -0.058819 0.062422 0.405680 0.046 Uiso 1 1 calc R U . . .
H24B H 0.005457 0.176772 0.496942 0.046 Uiso 1 1 calc R U . . .
H24C H 0.013914 0.082427 0.501986 0.046 Uiso 1 1 calc R U . . .
C25 C 0.1113(4) 0.0338(3) 0.3662(3) 0.0397(9) Uani 1 1 d . . . . .
H25A H 0.045137 -0.010391 0.309297 0.060 Uiso 1 1 calc R U . . .
H25B H 0.108412 -0.001837 0.403150 0.060 Uiso 1 1 calc R U . . .
H25C H 0.179617 0.047734 0.346965 0.060 Uiso 1 1 calc R U . . .
C26 C 0.2167(3) 0.2066(3) 0.5155(3) 0.0375(8) Uani 1 1 d . . . . .
H26A H 0.284634 0.225013 0.496026 0.056 Uiso 1 1 calc R U . . .
H26B H 0.217800 0.169419 0.550340 0.056 Uiso 1 1 calc R U . . .
H26C H 0.214225 0.270182 0.556838 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4291(2) 0.1369(2) 0.07444(18) 0.0163(5) Uani 1 1 d . . . . .
C28 C 0.3584(3) 0.0380(2) 0.0790(2) 0.0236(6) Uani 1 1 d . . . . .
H28A H 0.278391 0.013439 0.052256 0.035 Uiso 1 1 calc R U . . .
H28B H 0.374447 0.053683 0.145532 0.035 Uiso 1 1 calc R U . . .
H28C H 0.377302 -0.016270 0.042194 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5538(3) 0.1722(2) 0.1145(2) 0.0248(6) Uani 1 1 d . . . . .
H29A H 0.569681 0.115534 0.078437 0.037 Uiso 1 1 calc R U . . .
H29B H 0.571233 0.190635 0.181693 0.037 Uiso 1 1 calc R U . . .
H29C H 0.600044 0.233181 0.108824 0.037 Uiso 1 1 calc R U . . .
C30 C 0.4023(3) 0.1099(2) -0.03013(19) 0.0222(6) Uani 1 1 d . . . . .
H30A H 0.414882 0.051256 -0.067387 0.033 Uiso 1 1 calc R U . . .
H30B H 0.451268 0.170485 -0.035127 0.033 Uiso 1 1 calc R U . . .
H30C H 0.323541 0.090670 -0.054821 0.033 Uiso 1 1 calc R U . . .
C31 C 0.6993(2) 0.7415(2) 0.1958(2) 0.0186(5) Uani 1 1 d . . . . .
C32 C 0.8104(2) 0.7410(3) 0.2215(2) 0.0270(7) Uani 1 1 d . . . . .
H32A H 0.796647 0.668881 0.192937 0.041 Uiso 1 1 calc R U . . .
H32B H 0.841255 0.775243 0.290929 0.041 Uiso 1 1 calc R U . . .
H32C H 0.864155 0.778475 0.197009 0.041 Uiso 1 1 calc R U . . .
C33 C 0.6543(3) 0.6932(2) 0.0876(2) 0.0252(6) Uani 1 1 d . . . . .
H33A H 0.644864 0.622537 0.056066 0.038 Uiso 1 1 calc R U . . .
H33B H 0.707594 0.735883 0.066514 0.038 Uiso 1 1 calc R U . . .
H33C H 0.581519 0.690320 0.070887 0.038 Uiso 1 1 calc R U . . .
C34 C 0.7241(3) 0.8552(2) 0.2424(2) 0.0285(7) Uani 1 1 d . . . . .
H34A H 0.780670 0.893115 0.220033 0.043 Uiso 1 1 calc R U . . .
H34B H 0.752551 0.887410 0.311789 0.043 Uiso 1 1 calc R U . . .
H34C H 0.654874 0.857751 0.225095 0.043 Uiso 1 1 calc R U . . .
C35 C 0.4169(2) 0.71264(19) 0.37760(18) 0.0123(5) Uani 1 1 d . . . . .
C36 C 0.4722(2) 0.79362(19) 0.47131(18) 0.0134(5) Uani 1 1 d . . . . .
H36 H 0.547513 0.813630 0.500844 0.016 Uiso 1 1 calc R U . . .
C37 C 0.4187(2) 0.84603(19) 0.52268(18) 0.0140(5) Uani 1 1 d . . . . .
C38 C 0.3086(2) 0.8153(2) 0.47645(19) 0.0158(5) Uani 1 1 d . . . . .
H38 H 0.271124 0.850099 0.510400 0.019 Uiso 1 1 calc R U . . .
C39 C 0.2515(2) 0.7353(2) 0.3823(2) 0.0160(5) Uani 1 1 d . . . . .
C40 C 0.3064(2) 0.68352(19) 0.33439(19) 0.0144(5) Uani 1 1 d . . . . .
FH40 H 0.267987 0.627187 0.270954 0.017 Uiso 1 1 calc R U . . .
C41 C 0.4783(2) 0.9381(2) 0.62550(19) 0.0184(5) Uani 1 1 d . . . . .
C42 C 0.5943(2) 0.9550(2) 0.6673(2) 0.0244(6) Uani 1 1 d . . . . .
H42A H 0.586655 0.891553 0.666843 0.037 Uiso 1 1 calc R U . . .
H42B H 0.628321 1.013111 0.732920 0.037 Uiso 1 1 calc R U . . .
H42C H 0.642361 0.971076 0.628832 0.037 Uiso 1 1 calc R U . . .
C43 C 0.4942(3) 1.0382(2) 0.6256(2) 0.0271(7) Uani 1 1 d . . . . .
H43A H 0.542139 1.052190 0.586401 0.041 Uiso 1 1 calc R U . . .
H43B H 0.529811 1.096753 0.690995 0.041 Uiso 1 1 calc R U . . .
H43C H 0.420818 1.029522 0.599298 0.041 Uiso 1 1 calc R U . . .
C44 C 0.4068(3) 0.9214(2) 0.6907(2) 0.0245(6) Uani 1 1 d . . . . .
H44A H 0.334408 0.915992 0.667135 0.037 Uiso 1 1 calc R U . . .
H44B H 0.446416 0.980459 0.755654 0.037 Uiso 1 1 calc R U . . .
H44C H 0.394019 0.856998 0.690796 0.037 Uiso 1 1 calc R U . . .
C45 C 0.1322(2) 0.7086(2) 0.3346(2) 0.0211(6) Uani 1 1 d . . . . .
C46 C 0.1309(3) 0.8074(2) 0.3457(2) 0.0275(7) Uani 1 1 d . . . . .
H46A H 0.182752 0.837665 0.315721 0.041 Uiso 1 1 calc R U . . .
H46B H 0.154383 0.857954 0.413581 0.041 Uiso 1 1 calc R U . . .
H46C H 0.054655 0.789875 0.314919 0.041 Uiso 1 1 calc R U . . .
C47 C 0.0519(3) 0.6615(2) 0.3824(3) 0.0294(7) Uani 1 1 d . . . . .
H47A H -0.023896 0.646918 0.354260 0.044 Uiso 1 1 calc R U . . .
H47B H 0.078080 0.710915 0.450869 0.044 Uiso 1 1 calc R U . . .
H47C H 0.050270 0.596504 0.372633 0.044 Uiso 1 1 calc R U . . .
C48 C 0.0897(3) 0.6293(3) 0.2278(2) 0.0319(7) Uani 1 1 d . . . . .
H48A H 0.014721 0.616310 0.199528 0.048 Uiso 1 1 calc R U . . .
H48B H 0.085739 0.563863 0.219147 0.048 Uiso 1 1 calc R U . . .
H48C H 0.141466 0.656992 0.196433 0.048 Uiso 1 1 calc R U . . .
C49 C 0.1889(2) 0.5070(2) 0.4954(2) 0.0240(6) Uani 1 1 d . . . . .
H49 H 0.120743 0.475025 0.446347 0.029 Uiso 1 1 calc R U . . .
C50 C 0.2732(3) 0.6055(2) 0.5203(2) 0.0225(6) Uani 1 1 d . . . . .
H50 H 0.262925 0.640800 0.488410 0.027 Uiso 1 1 calc R U . . .
C51 C 0.3721(2) 0.6517(2) 0.5919(2) 0.0216(6) Uani 1 1 d . . . . .
H51 H 0.430055 0.719069 0.609270 0.026 Uiso 1 1 calc R U . . .
C52 C 0.3872(2) 0.5999(2) 0.6384(2) 0.0216(6) Uani 1 1 d . . . . .
H52 H 0.455594 0.631977 0.687366 0.026 Uiso 1 1 calc R U . . .
C53 C 0.3032(3) 0.5018(2) 0.6139(2) 0.0238(6) Uani 1 1 d . . . . .
H53 H 0.313496 0.466744 0.646124 0.029 Uiso 1 1 calc R U . . .
C54 C 0.2035(3) 0.4549(2) 0.5418(2) 0.0241(6) Uani 1 1 d . . . . .
H54 H 0.145586 0.387459 0.524295 0.029 Uiso 1 1 calc R U . . .
C55 C 0.3163(3) 0.5953(2) 0.0664(2) 0.0359(11) Uani 0.781(5) 1 d G U P A 1
H55 H 0.342089 0.559056 0.088503 0.043 Uiso 0.781(5) 1 calc R U P A 1
C56 C 0.2279(3) 0.54015(17) -0.0176(2) 0.0600(14) Uani 0.781(5) 1 d G U P A 1
H56 H 0.193380 0.466276 -0.052898 0.072 Uiso 0.781(5) 1 calc R U P A 1
C57 C 0.1902(3) 0.5931(2) -0.0499(2) 0.0655(16) Uani 0.781(5) 1 d G U P A 1
H57 H 0.129794 0.555464 -0.107335 0.079 Uiso 0.781(5) 1 calc R U P A 1
C58 C 0.2407(3) 0.7012(2) 0.0017(2) 0.0406(11) Uani 0.781(5) 1 d G U P A 1
H58 H 0.214917 0.737433 -0.020372 0.049 Uiso 0.781(5) 1 calc R U P A 1
C59 C 0.3291(3) 0.75634(16) 0.08572(19) 0.0303(9) Uani 0.781(5) 1 d G U P A 1
H59 H 0.363626 0.830216 0.121029 0.036 Uiso 0.781(5) 1 calc R U P A 1
C60 C 0.3668(2) 0.7034(2) 0.11806(18) 0.0350(10) Uani 0.781(5) 1 d G U P A 1
H60 H 0.427214 0.741029 0.175468 0.042 Uiso 0.781(5) 1 calc R U P A 1
C55B C 0.2446(11) 0.5295(9) 0.0431(9) 0.053(3) Uani 0.219(5) 1 d G U P A 2
H55B H 0.241222 0.470346 0.045401 0.063 Uiso 0.219(5) 1 calc R U P A 2
C56B C 0.1512(9) 0.5208(8) -0.0099(9) 0.051(3) Uani 0.219(5) 1 d G U P A 2
H56B H 0.083956 0.455835 -0.043804 0.062 Uiso 0.219(5) 1 calc R U P A 2
C57B C 0.1561(9) 0.6073(10) -0.0133(9) 0.044(3) Uani 0.219(5) 1 d G U P A 2
H57B H 0.092240 0.601438 -0.049553 0.053 Uiso 0.219(5) 1 calc R U P A 2
C58B C 0.2544(11) 0.7024(8) 0.0362(10) 0.049(3) Uani 0.219(5) 1 d G U P A 2
H58B H 0.257789 0.761555 0.033902 0.059 Uiso 0.219(5) 1 calc R U P A 2
C59B C 0.3478(9) 0.7111(9) 0.0892(9) 0.049(3) Uani 0.219(5) 1 d G U P A 2
H59B H 0.415056 0.776069 0.123107 0.059 Uiso 0.219(5) 1 calc R U P A 2
C60B C 0.3429(9) 0.6246(11) 0.0926(9) 0.047(3) Uani 0.219(5) 1 d G U P A 2
H60B H 0.406775 0.630465 0.128857 0.056 Uiso 0.219(5) 1 calc R U P A 2
C61 C -0.0759(4) 0.1560(7) -0.1021(5) 0.062(2) Uani 0.521(7) 1 d G U P B 1
H61 H -0.144433 0.140507 -0.140823 0.074 Uiso 0.521(7) 1 calc R U P B 1
C62 C 0.0042(6) 0.2591(6) -0.0391(5) 0.065(2) Uani 0.521(7) 1 d G U P B 1
H62 H -0.009503 0.313980 -0.034862 0.078 Uiso 0.521(7) 1 calc R U P B 1
C63 C 0.1044(5) 0.2818(4) 0.0176(4) 0.0521(18) Uani 0.521(7) 1 d G U P B 1
H63 H 0.159187 0.352180 0.060610 0.063 Uiso 0.521(7) 1 calc R U P B 1
C64 C 0.1245(4) 0.2014(6) 0.0114(5) 0.050(2) Uani 0.521(7) 1 d G U P B 1
H64 H 0.192947 0.216907 0.050124 0.060 Uiso 0.521(7) 1 calc R U P B 1
C65 C 0.0443(6) 0.0984(5) -0.0516(5) 0.070(2) Uani 0.521(7) 1 d G U P B 1
H65 H 0.058018 0.043434 -0.055836 0.084 Uiso 0.521(7) 1 calc R U P B 1
C66 C -0.0559(5) 0.0757(5) -0.1083(5) 0.074(3) Uani 0.521(7) 1 d G U P B 1
H66 H -0.110672 0.005232 -0.151310 0.089 Uiso 0.521(7) 1 calc R U P B 1
C61B C -0.0877(4) 0.0826(6) -0.1245(5) 0.062(2) Uani 0.479(7) 1 d G U P B 2
H61B H -0.158116 0.035435 -0.173218 0.075 Uiso 0.479(7) 1 calc R U P B 2
C62B C -0.0490(6) 0.1894(7) -0.0820(6) 0.066(2) Uani 0.479(7) 1 d G U P B 2
H62B H -0.092925 0.215119 -0.101719 0.079 Uiso 0.479(7) 1 calc R U P B 2
C63B C 0.0541(7) 0.2584(5) -0.0108(5) 0.072(2) Uani 0.479(7) 1 d G U P B 2
H63B H 0.080536 0.331338 0.018244 0.087 Uiso 0.479(7) 1 calc R U P B 2
C64B C 0.1184(5) 0.2207(6) 0.0180(5) 0.050(2) Uani 0.479(7) 1 d G U P B 2
H64B H 0.188807 0.267875 0.066710 0.060 Uiso 0.479(7) 1 calc R U P B 2
C65B C 0.0797(6) 0.1140(6) -0.0245(5) 0.062(2) Uani 0.479(7) 1 d G U P B 2
H65B H 0.123618 0.088193 -0.004787 0.074 Uiso 0.479(7) 1 calc R U P B 2
C66B C -0.0234(6) 0.0449(5) -0.0957(5) 0.064(2) Uani 0.479(7) 1 d G U P B 2
H66B H -0.049843 -0.028029 -0.124751 0.077 Uiso 0.479(7) 1 calc R U P B 2
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'
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
N1 Yb1 C50 97.75(8) . . ?
N1 Yb1 C51 114.04(8) . . ?
C50 Yb1 C51 28.41(9) . . ?
N1 Yb1 C49 105.03(8) . . ?
C50 Yb1 C49 28.46(9) . . ?
C51 Yb1 C49 49.94(8) . . ?
N1 Yb1 C52 141.99(8) . . ?
C50 Yb1 C52 49.88(8) . . ?
C51 Yb1 C52 28.10(8) . . ?
C49 Yb1 C52 57.66(8) . . ?
N1 Yb1 C54 129.77(8) . . ?
C50 Yb1 C54 49.87(8) . . ?
C51 Yb1 C54 57.79(8) . . ?
C49 Yb1 C54 27.91(9) . . ?
C52 Yb1 C54 48.83(8) . . ?
N1 Yb1 C13 70.02(7) . . ?
C50 Yb1 C13 114.28(8) . . ?
C51 Yb1 C13 140.45(8) . . ?
C49 Yb1 C13 90.53(8) . . ?
C52 Yb1 C13 136.09(8) . . ?
C54 Yb1 C13 88.53(8) . . ?
N1 Yb1 C1 27.81(7) . . ?
C50 Yb1 C1 122.93(8) . . ?
C51 Yb1 C1 141.85(8) . . ?
C49 Yb1 C1 120.67(8) . . ?
C52 Yb1 C1 169.48(7) . . ?
C54 Yb1 C1 135.28(8) . . ?
C13 Yb1 C1 51.68(7) . . ?
N1 Yb1 C53 153.85(8) . . ?
C50 Yb1 C53 57.95(8) . . ?
C51 Yb1 C53 49.28(8) . . ?
C49 Yb1 C53 49.12(9) . . ?
C52 Yb1 C53 27.45(8) . . ?
C54 Yb1 C53 27.50(9) . . ?
C13 Yb1 C53 109.10(8) . . ?
C1 Yb1 C53 160.53(8) . . ?
N1 Yb1 C2 52.27(7) . . ?
C50 Yb1 C2 131.90(8) . . ?
C51 Yb1 C2 159.83(8) . . ?
C49 Yb1 C2 115.00(8) . . ?
C52 Yb1 C2 162.87(8) . . ?
C54 Yb1 C2 116.71(7) . . ?
C13 Yb1 C2 28.18(6) . . ?
C1 Yb1 C2 26.93(6) . . ?
C53 Yb1 C2 135.50(7) . . ?
N1 Yb1 Yb1 114.56(5) . 2_666 ?
C50 Yb1 Yb1 124.39(6) . 2_666 ?
C51 Yb1 Yb1 95.98(6) . 2_666 ?
C49 Yb1 Yb1 136.55(6) . 2_666 ?
C52 Yb1 Yb1 79.71(6) . 2_666 ?
C54 Yb1 Yb1 115.58(6) . 2_666 ?
C13 Yb1 Yb1 118.76(5) . 2_666 ?
C1 Yb1 Yb1 102.78(5) . 2_666 ?
C53 Yb1 Yb1 89.23(6) . 2_666 ?
C2 Yb1 Yb1 103.36(5) . 2_666 ?
C1 N1 C12 104.0(2) . . ?
C1 N1 Yb1 98.72(14) . . ?
C12 N1 Yb1 127.61(16) . . ?
N1 C1 C2 127.3(2) . . ?
N1 C1 C6 113.2(2) . . ?
C2 C1 C6 119.4(2) . . ?
N1 C1 Yb1 53.47(12) . . ?
C2 C1 Yb1 84.02(14) . . ?
C6 C1 Yb1 137.00(17) . . ?
C3 C2 C1 117.2(2) . . ?
C3 C2 C13 119.8(2) . . ?
C1 C2 C13 122.8(2) . . ?
C3 C2 Yb1 143.49(17) . . ?
C1 C2 Yb1 69.05(13) . . ?
C13 C2 Yb1 68.42(13) . . ?
C2 C3 C4 123.9(2) . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 C27 119.5(2) . . ?
C3 C4 C27 122.5(2) . . ?
C6 C5 C4 120.1(2) . . ?
C5 C6 C1 121.4(2) . . ?
C5 C6 C7 133.7(2) . . ?
C1 C6 C7 104.8(2) . . ?
C8 C7 C12 122.0(2) . . ?
C8 C7 C6 132.5(2) . . ?
C12 C7 C6 105.5(2) . . ?
C7 C8 C9 119.2(2) . . ?
C8 C9 C10 118.2(2) . . ?
C8 C9 C31 118.9(2) . . ?
C10 C9 C31 122.8(2) . . ?
C9 C10 C11 124.1(2) . . ?
C10 C11 C12 117.3(2) . . ?
C10 C11 C35 119.4(2) . . ?
C12 C11 C35 123.1(2) . . ?
N1 C12 C11 128.3(2) . . ?
N1 C12 C7 112.6(2) . . ?
C11 C12 C7 119.1(2) . . ?
C18 C13 C14 119.2(2) . . ?
C18 C13 C2 121.2(2) . . ?
C14 C13 C2 119.4(2) . . ?
C18 C13 Yb1 93.33(15) . . ?
C14 C13 Yb1 98.42(15) . . ?
C2 C13 Yb1 83.40(13) . . ?
C15 C14 C13 120.8(2) . . ?
C14 C15 C16 118.0(2) . . ?
C14 C15 C19 121.3(2) . . ?
C16 C15 C19 120.5(2) . . ?
C17 C16 C15 122.9(2) . . ?
C16 C17 C18 117.7(2) . . ?
C16 C17 C23 123.3(2) . . ?
C18 C17 C23 119.0(2) . . ?
C13 C18 C17 121.2(2) . . ?
C20 C19 C21 107.2(3) . . ?
C20 C19 C22 109.9(3) . . ?
C21 C19 C22 108.9(3) . . ?
C20 C19 C15 112.0(2) . . ?
C21 C19 C15 111.9(2) . . ?
C22 C19 C15 107.0(2) . . ?
C25 C23 C24 108.0(3) . . ?
C25 C23 C26 109.8(3) . . ?
C24 C23 C26 107.6(3) . . ?
C25 C23 C17 109.0(2) . . ?
C24 C23 C17 112.3(2) . . ?
C26 C23 C17 110.1(2) . . ?
C30 C27 C4 109.9(2) . . ?
C30 C27 C29 109.5(2) . . ?
C4 C27 C29 108.9(2) . . ?
C30 C27 C28 108.2(2) . . ?
C4 C27 C28 111.9(2) . . ?
C29 C27 C28 108.5(2) . . ?
C34 C31 C33 108.2(2) . . ?
C34 C31 C32 107.9(2) . . ?
C33 C31 C32 109.5(2) . . ?
C34 C31 C9 112.2(2) . . ?
C33 C31 C9 109.0(2) . . ?
C32 C31 C9 110.0(2) . . ?
C36 C35 C40 119.4(2) . . ?
C36 C35 C11 122.2(2) . . ?
C40 C35 C11 118.2(2) . . ?
C35 C36 C37 121.0(2) . . ?
C38 C37 C36 117.8(2) . . ?
C38 C37 C41 119.6(2) . . ?
C36 C37 C41 122.5(2) . . ?
C39 C38 C37 122.5(2) . . ?
C40 C39 C38 118.1(2) . . ?
C40 C39 C45 122.2(2) . . ?
C38 C39 C45 119.7(2) . . ?
C39 C40 C35 121.3(2) . . ?
C42 C41 C43 107.8(2) . . ?
C42 C41 C44 109.0(2) . . ?
C43 C41 C44 107.8(2) . . ?
C42 C41 C37 112.3(2) . . ?
C43 C41 C37 109.0(2) . . ?
C44 C41 C37 110.8(2) . . ?
C46 C45 C48 108.1(3) . . ?
C46 C45 C39 109.8(2) . . ?
C48 C45 C39 112.0(2) . . ?
C46 C45 C47 109.7(2) . . ?
C48 C45 C47 108.3(3) . . ?
C39 C45 C47 108.9(2) . . ?
C50 C49 C54 120.5(3) . . ?
C50 C49 Yb1 74.25(16) . . ?
C54 C49 Yb1 78.86(17) . . ?
C51 C50 C49 119.5(3) . . ?
C51 C50 Yb1 76.72(17) . . ?
C49 C50 Yb1 77.29(17) . . ?
C50 C51 C52 120.3(3) . . ?
C50 C51 Yb1 74.87(16) . . ?
C52 C51 Yb1 78.59(16) . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 Yb1 78.26(17) . . ?
C51 C52 Yb1 73.32(16) . . ?
C52 C53 C54 119.6(3) . . ?
C52 C53 Yb1 74.29(16) . . ?
C54 C53 Yb1 75.06(17) . . ?
C49 C54 C53 119.8(3) . . ?
C49 C54 Yb1 73.23(16) . . ?
C53 C54 Yb1 77.44(17) . . ?
C56 C55 C60 120.0 . . ?
C57 C56 C55 120.0 . . ?
C56 C57 C58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C60 C55 120.0 . . ?
C56B C55B C60B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C57B C58B C59B 120.0 . . ?
C58B C59B C60B 120.0 . . ?
C59B C60B C55B 120.0 . . ?
C62 C61 C66 120.0 . . ?
C63 C62 C61 120.0 . . ?
C62 C63 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C61 120.0 . . ?
C62B C61B C66B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C65B C64B C63B 120.0 . . ?
C64B C65B C66B 120.0 . . ?
C65B C66B C61B 120.0 . . ?
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 N1 2.379(2) . ?
Yb1 C50 2.804(3) . ?
Yb1 C51 2.827(3) . ?
Yb1 C49 2.842(3) . ?
Yb1 C52 2.893(3) . ?
Yb1 C54 2.913(3) . ?
Yb1 C13 2.918(2) . ?
Yb1 C1 2.927(2) . ?
Yb1 C53 2.943(3) . ?
Yb1 C2 3.117(2) . ?
Yb1 Yb1 3.4896(3) 2_666 ?
N1 C1 1.381(3) . ?
N1 C12 1.390(3) . ?
C1 C2 1.419(3) . ?
C1 C6 1.422(3) . ?
C2 C3 1.397(4) . ?
C2 C13 1.482(3) . ?
C3 C4 1.406(4) . ?
C4 C5 1.400(4) . ?
C4 C27 1.532(3) . ?
C5 C6 1.389(3) . ?
C6 C7 1.442(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.419(4) . ?
C8 C9 1.397(4) . ?
C9 C10 1.398(4) . ?
C9 C31 1.538(3) . ?
C10 C11 1.399(4) . ?
C11 C12 1.407(3) . ?
C11 C35 1.489(4) . ?
C13 C18 1.390(3) . ?
C13 C14 1.405(3) . ?
C14 C15 1.392(4) . ?
C15 C16 1.401(4) . ?
C15 C19 1.536(4) . ?
C16 C17 1.382(4) . ?
C17 C18 1.407(4) . ?
C17 C23 1.533(4) . ?
C19 C20 1.527(4) . ?
C19 C21 1.531(4) . ?
C19 C22 1.531(4) . ?
C23 C25 1.524(4) . ?
C23 C24 1.529(4) . ?
C23 C26 1.531(4) . ?
C27 C30 1.531(4) . ?
C27 C29 1.533(4) . ?
C27 C28 1.536(4) . ?
C31 C34 1.531(4) . ?
C31 C33 1.532(4) . ?
C31 C32 1.536(4) . ?
C35 C36 1.392(4) . ?
C35 C40 1.395(4) . ?
C36 C37 1.400(4) . ?
C37 C38 1.396(4) . ?
C37 C41 1.542(4) . ?
C38 C39 1.394(4) . ?
C39 C40 1.388(4) . ?
C39 C45 1.535(4) . ?
C41 C42 1.529(4) . ?
C41 C43 1.536(4) . ?
C41 C44 1.536(4) . ?
C45 C46 1.531(4) . ?
C45 C48 1.535(4) . ?
C45 C47 1.537(4) . ?
C49 C50 1.389(4) . ?
C49 C54 1.390(4) . ?
C50 C51 1.382(4) . ?
C51 C52 1.390(4) . ?
C52 C53 1.385(4) . ?
C53 C54 1.392(4) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C55B C56B 1.3900 . ?
C55B C60B 1.3900 . ?
C56B C57B 1.3900 . ?
C57B C58B 1.3900 . ?
C58B C59B 1.3900 . ?
C59B C60B 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C61B C62B 1.3900 . ?
C61B C66B 1.3900 . ?
C62B C63B 1.3900 . ?
C63B C64B 1.3900 . ?
C64B C65B 1.3900 . ?
C65B C66B 1.3900 . ?
