#------------------------------------------------------------------------------
#$Date: 2022-02-04 20:54:10 +0100 (vie 04 de feb de 2022) $
#$Revision: 272718 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/11/7061158.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_7061158
loop_
_publ_author_name
'Guo, Liping'
'Guo, Changjia'
'Peng, Shuqi'
'Song, Renyuan'
_publ_section_title
;
 Synthesis, structure, and coordination chemistry of a neutral
 pyrrolyl-functionalized amidinate ligand
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2465
_journal_page_last               2471
_journal_paper_doi               10.1039/D1NJ05548H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C43 H58 Cl2 N3 O3 Yb, C4 H8 O1'
_chemical_formula_sum            'C47 H66 Cl2 N3 O4 Yb'
_chemical_formula_weight         980.96
_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             2021-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                93.34(9)
_cell_angle_beta                 95.90(4)
_cell_angle_gamma                111.100(10)
_cell_formula_units_Z            2
_cell_length_a                   11.400(10)
_cell_length_b                   13.189(12)
_cell_length_c                   17.09(5)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.392
_cell_measurement_theta_min      2.325
_cell_volume                     2372(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II 298K'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27740
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         1.204
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.127
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1378 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.2762.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.625
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         10701
_refine_ls_number_restraints     566
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0350
_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)+(0.0454P)²+0.1057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9101
_reflns_number_total             10701
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05548h2.cif
_cod_data_source_block           complex5
_cod_depositor_comments
'Adding full bibliography for 7061153--7061161.cif.'
_cod_database_code               7061158
_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   0.676
_shelx_estimated_absorpt_t_min   0.652
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C34 = C34-C33 = C42-C41 = C43-C42
 1.54 with sigma of 0.01
 C1A-O1A = O1A-C4A
 1.43 with sigma of 0.01
 C2A-C1A = C3A-C2A = C4A-C3A
 1.54 with sigma of 0.01
 C2B-C1B = C3B-C2B = C4B-C3B
 1.54 with sigma of 0.01
 O1B-C4B = O1B-C1B
 1.43 with sigma of 0.01
 C35-C34 = C35A-C34A = C34A-C33A = C34-C33 = C33A-C32A = C33-C32
 1.54 with sigma of 0.01
 C37-C36 = C37A-C36A = C39A-C38A = C39-C38 = C38-C37 = C38A-C37A
 1.54 with sigma of 0.01
 O1-C32 = O1-C32A = O1-C35 = O1-C35A
 1.43 with sigma of 0.01
 O2-C36 = O2-C36A = O2-C39 = O2-C39A
 1.43 with sigma of 0.01
 C1A-C4A
 2.336 with sigma of 0.02
 C4A-C2A = C3A-C1A
 2.515 with sigma of 0.02
 C3B-C1B = C2B-C4B
 2.515 with sigma of 0.02
 C4B-C1B
 2.336 with sigma of 0.02
 C35-C32 = C35A-C32A
 2.336 with sigma of 0.02
 C39A-C36A = C39-C36
 2.336 with sigma of 0.02
 C39A-C37A \\sim C36A-C38A \\sim C39-C37 \\sim C36-C38
 with sigma of 0.02
 C32-C34 \\sim C35-C33 \\sim C32A-C34A \\sim C35A-C33A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1B \\sim C3B \\sim C2B \\sim C4B \\sim C1B \\sim O1A \\sim C1A \\sim C4A \\sim
C2A \\sim C3A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C32A \\sim C33A \\sim C34A \\sim C35A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C37A \\sim C38A \\sim C39A \\sim C36A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C4B, C3B, C2B, C1B, O1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C3A, O1A, C1A, C4A, C2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C35, C34, C33, O1, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C35A, C34A, C33A, O1, C32A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C38A, C39A, O2, C37A, C36A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C38, C39, O2, C37, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C1B)=Sof(H1BA)=
 Sof(H1BB)=Sof(O1B)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=1-FVAR(1)
 Sof(O1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
 Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=
 Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=1-FVAR(2)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=FVAR(2)
 Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=
 Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=1-FVAR(3)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=FVAR(3)
 Fixed X: C2B(0.155901)
 Fixed Y: C2B(0.80989)
 Fixed Z: C2B(0.61007)
6.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C1A(H1AA,H1AB), C2A(H2AA,H2AB),
  C3A(H3AA,H3AB), C4A(H4AA,H4AB), C3B(H3BA,H3BB), C2B(H2BA,H2BB), C1B(H1BA,
 H1BB), C4B(H4BA,H4BB), C32A(H32C,H32D), C33A(H33C,H33D), C34A(H34C,H34D),
 C35A(H35C,H35D), C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,
 H39D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.40948(2) 0.44448(2) 0.76704(2) 0.03677(6) Uani 1 1 d . . . . .
Cl1 Cl 0.56194(9) 0.47507(8) 0.89436(5) 0.0532(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28070(11) 0.45349(9) 0.63727(6) 0.0618(3) Uani 1 1 d . . . . .
O1 O 0.5822(3) 0.4837(2) 0.69115(17) 0.0648(7) Uani 1 1 d D . . . .
O2 O 0.5132(3) 0.6491(2) 0.77350(17) 0.0635(7) Uani 1 1 d D . . . .
O3 O 0.2788(3) 0.5231(2) 0.83029(15) 0.0537(6) Uani 1 1 d . . . . .
N1 N 0.0150(3) 0.1011(3) 0.79025(19) 0.0540(8) Uani 1 1 d . . . . .
N2 N 0.2693(2) 0.2870(2) 0.81468(15) 0.0351(6) Uani 1 1 d . . . . .
N3 N 0.4044(3) 0.2631(2) 0.73688(15) 0.0363(6) Uani 1 1 d . . . . .
C1 C -0.0182(4) 0.1222(4) 0.7140(2) 0.0612(11) Uani 1 1 d . . . . .
C2 C -0.0753(5) 0.0248(5) 0.6689(3) 0.0861(17) Uani 1 1 d . . . . .
H2 H -0.105488 0.015096 0.615242 0.103 Uiso 1 1 calc R U . . .
C3 C -0.0807(5) -0.0591(5) 0.7177(4) 0.0916(18) Uani 1 1 d . . . . .
H3 H -0.115237 -0.133702 0.701732 0.110 Uiso 1 1 calc R U . . .
C4 C -0.0265(4) -0.0120(4) 0.7925(3) 0.0729(13) Uani 1 1 d . . . . .
C5 C 0.0054(5) 0.2341(4) 0.6924(3) 0.0746(13) Uani 1 1 d . . . . .
H5A H -0.041848 0.266374 0.721962 0.112 Uiso 1 1 calc R U . . .
H5B H -0.020834 0.231349 0.636869 0.112 Uiso 1 1 calc R U . . .
H5C H 0.094294 0.277410 0.704449 0.112 Uiso 1 1 calc R U . . .
C6 C -0.0090(5) -0.0658(4) 0.8651(4) 0.0951(18) Uani 1 1 d . . . . .
H6A H 0.074412 -0.027129 0.893028 0.143 Uiso 1 1 calc R U . . .
H6B H -0.019052 -0.140029 0.850234 0.143 Uiso 1 1 calc R U . . .
H6C H -0.071229 -0.064630 0.898633 0.143 Uiso 1 1 calc R U . . .
C7 C 0.0611(3) 0.1784(3) 0.8590(2) 0.0451(8) Uani 1 1 d . . . . .
C8 C -0.0195(4) 0.1682(4) 0.9173(3) 0.0601(11) Uani 1 1 d . . . . .
H8 H -0.100019 0.113874 0.908737 0.072 Uiso 1 1 calc R U . . .
C9 C 0.0174(4) 0.2367(4) 0.9872(3) 0.0668(12) Uani 1 1 d . . . . .
H9 H -0.038223 0.228988 1.024536 0.080 Uiso 1 1 calc R U . . .
C10 C 0.1373(4) 0.3164(4) 1.0009(2) 0.0584(10) Uani 1 1 d . . . . .
H10 H 0.163588 0.362290 1.047902 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2186(4) 0.3278(3) 0.9441(2) 0.0456(8) Uani 1 1 d . . . . .
H11 H 0.299454 0.381568 0.954294 0.055 Uiso 1 1 calc R U . . .
C12 C 0.1835(3) 0.2609(3) 0.87149(19) 0.0389(7) Uani 1 1 d . . . . .
C13 C 0.3269(3) 0.2209(3) 0.78992(18) 0.0348(7) Uani 1 1 d . . . . .
C14 C 0.3164(3) 0.1169(3) 0.8265(2) 0.0406(8) Uani 1 1 d . . . . .
C15 C 0.3396(4) 0.1213(3) 0.9084(2) 0.0485(9) Uani 1 1 d . . . . .
H15 H 0.357897 0.186763 0.939420 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3357(4) 0.0278(4) 0.9441(3) 0.0646(11) Uani 1 1 d . . . . .
H16 H 0.351486 0.031151 0.998874 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3083(5) -0.0693(4) 0.8983(3) 0.0734(13) Uani 1 1 d . . . . .
H17 H 0.306499 -0.131420 0.922057 0.088 Uiso 1 1 calc R U . . .
C18 C 0.2837(5) -0.0743(3) 0.8175(3) 0.0703(12) Uani 1 1 d . . . . .
H18 H 0.263677 -0.140348 0.786772 0.084 Uiso 1 1 calc R U . . .
C19 C 0.2887(4) 0.0190(3) 0.7810(2) 0.0538(10) Uani 1 1 d . . . . .
H19 H 0.273246 0.015162 0.726222 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4734(3) 0.2065(3) 0.6989(2) 0.0413(8) Uani 1 1 d . . . . .
C21 C 0.5792(4) 0.1900(3) 0.7391(2) 0.0475(8) Uani 1 1 d . . . . .
C22 C 0.6420(4) 0.1365(3) 0.6965(3) 0.0667(12) Uani 1 1 d . . . . .
H22 H 0.711301 0.124755 0.722207 0.080 Uiso 1 1 calc R U . . .
C23 C 0.6035(5) 0.1005(4) 0.6170(3) 0.0800(15) Uani 1 1 d . . . . .
H23 H 0.645889 0.064156 0.589975 0.096 Uiso 1 1 calc R U . . .
C24 C 0.5024(5) 0.1187(4) 0.5782(3) 0.0717(13) Uani 1 1 d . . . . .
H24 H 0.478071 0.095404 0.524539 0.086 Uiso 1 1 calc R U . . .
C25 C 0.4356(4) 0.1713(3) 0.6172(2) 0.0508(9) Uani 1 1 d . . . . .
C26 C 0.6299(4) 0.2285(3) 0.8256(2) 0.0554(10) Uani 1 1 d . . . . .
H26 H 0.573611 0.260276 0.848112 0.067 Uiso 1 1 calc R U . . .
C27 C 0.7649(4) 0.3166(4) 0.8361(3) 0.0830(15) Uani 1 1 d . . . . .
H27A H 0.820202 0.288493 0.811163 0.124 Uiso 1 1 calc R U . . .
H27B H 0.795563 0.336026 0.891410 0.124 Uiso 1 1 calc R U . . .
H27C H 0.762817 0.380118 0.812111 0.124 Uiso 1 1 calc R U . . .
C28 C 0.6311(4) 0.1315(4) 0.8719(3) 0.0749(13) Uani 1 1 d . . . . .
H28A H 0.548142 0.075049 0.863443 0.112 Uiso 1 1 calc R U . . .
H28B H 0.654378 0.155900 0.927315 0.112 Uiso 1 1 calc R U . . .
H28C H 0.691374 0.103374 0.853701 0.112 Uiso 1 1 calc R U . . .
C29 C 0.3225(5) 0.1891(4) 0.5714(2) 0.0642(12) Uani 1 1 d . . . . .
H29 H 0.311477 0.251270 0.599660 0.077 Uiso 1 1 calc R U . . .
C30 C 0.3413(6) 0.2163(5) 0.4865(3) 0.0999(19) Uani 1 1 d . . . . .
H30A H 0.424025 0.271048 0.486260 0.150 Uiso 1 1 calc R U . . .
H30B H 0.277928 0.243371 0.465745 0.150 Uiso 1 1 calc R U . . .
H30C H 0.333626 0.151615 0.454215 0.150 Uiso 1 1 calc R U . . .
C31 C 0.2008(5) 0.0911(5) 0.5694(3) 0.1010(19) Uani 1 1 d . . . . .
H31A H 0.212576 0.026695 0.548641 0.151 Uiso 1 1 calc R U . . .
H31B H 0.133849 0.101836 0.536360 0.151 Uiso 1 1 calc R U . . .
H31C H 0.178951 0.082510 0.622079 0.151 Uiso 1 1 calc R U . . .
C32 C 0.7006(12) 0.4778(19) 0.7167(7) 0.094(3) Uani 0.364(10) 1 d D U P A 1
H32A H 0.690593 0.421162 0.752061 0.113 Uiso 0.364(10) 1 calc R U P A 1
H32B H 0.757366 0.546900 0.744830 0.113 Uiso 0.364(10) 1 calc R U P A 1
C33 C 0.7537(15) 0.4518(19) 0.6443(8) 0.105(3) Uani 0.364(10) 1 d D U P A 1
H33A H 0.766767 0.383229 0.646456 0.126 Uiso 0.364(10) 1 calc R U P A 1
H33B H 0.833808 0.509300 0.639247 0.126 Uiso 0.364(10) 1 calc R U P A 1
C34 C 0.6534(18) 0.4439(17) 0.5759(7) 0.115(3) Uani 0.364(10) 1 d D U P A 1
H34A H 0.598670 0.368497 0.559782 0.138 Uiso 0.364(10) 1 calc R U P A 1
H34B H 0.692041 0.476156 0.530853 0.138 Uiso 0.364(10) 1 calc R U P A 1
C35 C 0.5789(17) 0.5091(18) 0.6102(6) 0.104(3) Uani 0.364(10) 1 d D U P A 1
H35A H 0.620391 0.586784 0.606878 0.124 Uiso 0.364(10) 1 calc R U P A 1
H35B H 0.492658 0.484404 0.583608 0.124 Uiso 0.364(10) 1 calc R U P A 1
C36 C 0.6268(16) 0.7300(11) 0.8143(16) 0.084(3) Uani 0.41(3) 1 d D U P B 1
H36A H 0.699850 0.729382 0.790062 0.100 Uiso 0.41(3) 1 calc R U P B 1
H36B H 0.638557 0.716784 0.869283 0.100 Uiso 0.41(3) 1 calc R U P B 1
C37 C 0.610(2) 0.8400(12) 0.8080(15) 0.083(3) Uani 0.41(3) 1 d D U P B 1
H37A H 0.564631 0.855093 0.849190 0.100 Uiso 0.41(3) 1 calc R U P B 1
H37B H 0.691570 0.899681 0.810599 0.100 Uiso 0.41(3) 1 calc R U P B 1
C38 C 0.533(2) 0.8208(13) 0.7260(13) 0.084(3) Uani 0.41(3) 1 d D U P B 1
H38A H 0.484476 0.868035 0.721787 0.100 Uiso 0.41(3) 1 calc R U P B 1
H38B H 0.586739 0.832300 0.684451 0.100 Uiso 0.41(3) 1 calc R U P B 1
C39 C 0.4459(19) 0.7012(12) 0.7226(11) 0.077(3) Uani 0.41(3) 1 d D U P B 1
H39A H 0.366421 0.695365 0.741387 0.093 Uiso 0.41(3) 1 calc R U P B 1
H39B H 0.427636 0.666688 0.668775 0.093 Uiso 0.41(3) 1 calc R U P B 1
C40 C 0.3196(5) 0.6003(4) 0.9016(3) 0.0720(13) Uani 1 1 d . . . . .
H40A H 0.371235 0.672549 0.889486 0.086 Uiso 1 1 calc R U . . .
H40B H 0.368799 0.576921 0.941277 0.086 Uiso 1 1 calc R U . . .
C41 C 0.2011(6) 0.6018(5) 0.9307(3) 0.0980(19) Uani 1 1 d D . . . .
H41A H 0.214256 0.673060 0.956958 0.118 Uiso 1 1 calc R U . . .
H41B H 0.171840 0.547120 0.967165 0.118 Uiso 1 1 calc R U . . .
C42 C 0.1068(6) 0.5756(6) 0.8552(4) 0.115(2) Uani 1 1 d D . . . .
H42A H 0.020890 0.536399 0.865673 0.138 Uiso 1 1 calc R U . . .
H42B H 0.110159 0.641717 0.831842 0.138 Uiso 1 1 calc R U . . .
C43 C 0.1500(5) 0.5065(5) 0.8032(3) 0.0926(17) Uani 1 1 d D . . . .
H43A H 0.097102 0.430201 0.803689 0.111 Uiso 1 1 calc R U . . .
H43B H 0.142844 0.525207 0.749292 0.111 Uiso 1 1 calc R U . . .
O1A O 0.1959(12) 0.7451(12) 0.6411(6) 0.186(3) Uani 0.609(6) 1 d D U P C 1
C1A C 0.2540(12) 0.7586(15) 0.5709(7) 0.187(4) Uani 0.609(6) 1 d D U P C 1
H1AA H 0.316732 0.724821 0.570687 0.224 Uiso 0.609(6) 1 calc R U P C 1
H1AB H 0.292246 0.834929 0.562105 0.224 Uiso 0.609(6) 1 calc R U P C 1
C2A C 0.1356(15) 0.6970(16) 0.5112(8) 0.185(4) Uani 0.609(6) 1 d D U P C 1
H2AA H 0.109173 0.618545 0.512304 0.222 Uiso 0.609(6) 1 calc R U P C 1
H2AB H 0.149414 0.715141 0.457809 0.222 Uiso 0.609(6) 1 calc R U P C 1
C3A C 0.0350(15) 0.7421(17) 0.5435(7) 0.182(4) Uani 0.609(6) 1 d D U P C 1
H3AA H 0.043155 0.812147 0.524984 0.218 Uiso 0.609(6) 1 calc R U P C 1
H3AB H -0.051254 0.690817 0.528209 0.218 Uiso 0.609(6) 1 calc R U P C 1
C4A C 0.0729(13) 0.7526(17) 0.6309(7) 0.188(4) Uani 0.609(6) 1 d D U P C 1
H4AA H 0.076590 0.822209 0.655126 0.225 Uiso 0.609(6) 1 calc R U P C 1
H4AB H 0.012740 0.694384 0.654748 0.225 Uiso 0.609(6) 1 calc R U P C 1
C3B C 0.135(3) 0.7783(16) 0.5204(5) 0.187(4) Uani 0.391(6) 1 d D U P C 2
H3BA H 0.214641 0.786753 0.500461 0.224 Uiso 0.391(6) 1 calc R U P C 2
H3BB H 0.095259 0.821614 0.492166 0.224 Uiso 0.391(6) 1 calc R U P C 2
C2B C 0.155901 0.809890 0.610070 0.185(4) Uani 0.391(6) 1 d D U P C 2
H2BA H 0.108563 0.854984 0.623809 0.222 Uiso 0.391(6) 1 calc R U P C 2
H2BB H 0.245092 0.849305 0.628988 0.222 Uiso 0.391(6) 1 calc R U P C 2
C1B C 0.105(2) 0.6978(10) 0.6458(9) 0.176(4) Uani 0.391(6) 1 d D U P C 2
H1BA H 0.159817 0.695587 0.692712 0.211 Uiso 0.391(6) 1 calc R U P C 2
H1BB H 0.018950 0.678849 0.657235 0.211 Uiso 0.391(6) 1 calc R U P C 2
O1B O 0.1142(18) 0.6324(15) 0.5795(9) 0.186(3) Uani 0.391(6) 1 d D U P C 2
C4B C 0.046(2) 0.6557(14) 0.5134(10) 0.185(4) Uani 0.391(6) 1 d D U P C 2
H4BA H -0.040693 0.645955 0.521224 0.222 Uiso 0.391(6) 1 calc R U P C 2
H4BB H 0.046402 0.615235 0.464312 0.222 Uiso 0.391(6) 1 calc R U P C 2
C32A C 0.7148(6) 0.5547(10) 0.7209(5) 0.097(3) Uani 0.636(10) 1 d D U P A 2
H32C H 0.737764 0.541367 0.774556 0.116 Uiso 0.636(10) 1 calc R U P A 2
H32D H 0.725816 0.631069 0.720604 0.116 Uiso 0.636(10) 1 calc R U P A 2
C33A C 0.7954(8) 0.5257(12) 0.6658(5) 0.114(3) Uani 0.636(10) 1 d D U P A 2
H33C H 0.869401 0.589138 0.659824 0.137 Uiso 0.636(10) 1 calc R U P A 2
H33D H 0.823014 0.468964 0.684791 0.137 Uiso 0.636(10) 1 calc R U P A 2
C34A C 0.7093(9) 0.4862(12) 0.5901(5) 0.121(3) Uani 0.636(10) 1 d D U P A 2
H34C H 0.718810 0.422008 0.565341 0.145 Uiso 0.636(10) 1 calc R U P A 2
H34D H 0.729091 0.542429 0.554077 0.145 Uiso 0.636(10) 1 calc R U P A 2
C35A C 0.5749(8) 0.4584(10) 0.6091(4) 0.100(3) Uani 0.636(10) 1 d D U P A 2
H35C H 0.534239 0.500739 0.580143 0.120 Uiso 0.636(10) 1 calc R U P A 2
H35D H 0.525570 0.381457 0.594184 0.120 Uiso 0.636(10) 1 calc R U P A 2
C36A C 0.6091(13) 0.7192(9) 0.8383(9) 0.078(3) Uani 0.59(3) 1 d D U P B 2
H36C H 0.691772 0.716401 0.832934 0.094 Uiso 0.59(3) 1 calc R U P B 2
H36D H 0.585967 0.696001 0.889236 0.094 Uiso 0.59(3) 1 calc R U P B 2
C37A C 0.6105(16) 0.8330(9) 0.8306(9) 0.082(2) Uani 0.59(3) 1 d D U P B 2
H37C H 0.695268 0.887086 0.845936 0.098 Uiso 0.59(3) 1 calc R U P B 2
H37D H 0.553343 0.848721 0.863456 0.098 Uiso 0.59(3) 1 calc R U P B 2
C38A C 0.5664(18) 0.8325(8) 0.7435(9) 0.086(2) Uani 0.59(3) 1 d D U P B 2
H38C H 0.514756 0.876699 0.736744 0.104 Uiso 0.59(3) 1 calc R U P B 2
H38D H 0.638354 0.860672 0.714557 0.104 Uiso 0.59(3) 1 calc R U P B 2
C39A C 0.490(2) 0.7143(8) 0.7150(7) 0.091(3) Uani 0.59(3) 1 d D U P B 2
H39C H 0.399976 0.702529 0.706704 0.109 Uiso 0.59(3) 1 calc R U P B 2
H39D H 0.513844 0.694627 0.665229 0.109 Uiso 0.59(3) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Yb1 Cl2 168.77(4) . . ?
O1 Yb1 Cl1 90.4(2) . . ?
O1 Yb1 Cl2 84.72(19) . . ?
O1 Yb1 O2 72.72(11) . . ?
O1 Yb1 O3 143.79(11) . . ?
O1 Yb1 N3 80.38(11) . . ?
O2 Yb1 Cl1 82.00(11) . . ?
O2 Yb1 Cl2 86.89(11) . . ?
O3 Yb1 Cl1 92.51(17) . . ?
O3 Yb1 Cl2 85.57(18) . . ?
O3 Yb1 O2 71.99(12) . . ?
N2 Yb1 Cl1 88.66(15) . . ?
N2 Yb1 Cl2 101.87(14) . . ?
N2 Yb1 O1 136.04(11) . . ?
N2 Yb1 O2 150.06(11) . . ?
N2 Yb1 O3 80.13(13) . . ?
N2 Yb1 N3 55.77(12) . . ?
N3 Yb1 Cl1 92.44(11) . . ?
N3 Yb1 Cl2 96.69(13) . . ?
N3 Yb1 O2 152.43(11) . . ?
N3 Yb1 O3 135.45(10) . . ?
C32 O1 Yb1 125.0(6) . . ?
C32 O1 C35 109.2(8) . . ?
C35 O1 Yb1 125.6(7) . . ?
C32A O1 Yb1 124.7(4) . . ?
C35A O1 Yb1 127.0(4) . . ?
C35A O1 C32A 107.7(5) . . ?
C36 O2 Yb1 135.5(7) . . ?
C36 O2 C39 109.5(8) . . ?
C39 O2 Yb1 115.0(7) . . ?
C36A O2 Yb1 124.9(6) . . ?
C39A O2 Yb1 125.2(5) . . ?
C39A O2 C36A 109.8(6) . . ?
C40 O3 Yb1 125.7(3) . . ?
C43 O3 Yb1 126.2(3) . . ?
C43 O3 C40 108.0(3) . . ?
C1 N1 C4 108.5(4) . . ?
C1 N1 C7 126.6(4) . . ?
C4 N1 C7 123.9(4) . . ?
C12 N2 Yb1 138.6(2) . . ?
C13 N2 Yb1 94.9(2) . . ?
C13 N2 C12 123.4(3) . . ?
C13 N3 Yb1 93.8(2) . . ?
C13 N3 C20 123.6(3) . . ?
C20 N3 Yb1 140.6(2) . . ?
N1 C1 C5 122.4(4) . . ?
C2 C1 N1 107.9(5) . . ?
C2 C1 C5 129.7(5) . . ?
C1 C2 H2 126.0 . . ?
C1 C2 C3 108.1(5) . . ?
C3 C2 H2 126.0 . . ?
C2 C3 H3 125.8 . . ?
C4 C3 C2 108.3(5) . . ?
C4 C3 H3 125.8 . . ?
N1 C4 C6 124.0(4) . . ?
C3 C4 N1 107.1(5) . . ?
C3 C4 C6 128.9(5) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 117.3(4) . . ?
C8 C7 C12 119.4(4) . . ?
C12 C7 N1 123.3(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.6(4) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 N2 125.1(3) . . ?
C11 C12 N2 117.7(3) . . ?
C11 C12 C7 117.0(3) . . ?
N2 C13 C14 122.6(3) . . ?
N3 C13 N2 112.8(3) . . ?
N3 C13 C14 124.3(3) . . ?
C15 C14 C13 118.6(3) . . ?
C19 C14 C13 122.1(3) . . ?
C19 C14 C15 119.3(4) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 119.9(4) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 N3 122.6(3) . . ?
C25 C20 N3 117.3(3) . . ?
C25 C20 C21 120.1(3) . . ?
C20 C21 C26 123.9(3) . . ?
C22 C21 C20 118.3(4) . . ?
C22 C21 C26 117.8(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.5(4) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(4) . . ?
C25 C24 H24 119.2 . . ?
C20 C25 C29 121.6(3) . . ?
C24 C25 C20 118.8(4) . . ?
C24 C25 C29 119.7(4) . . ?
C21 C26 H26 108.3 . . ?
C21 C26 C27 111.8(4) . . ?
C21 C26 C28 110.7(4) . . ?
C27 C26 H26 108.3 . . ?
C27 C26 C28 109.3(4) . . ?
C28 C26 H26 108.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 107.5 . . ?
C30 C29 C25 113.9(4) . . ?
C30 C29 H29 107.5 . . ?
C31 C29 C25 111.5(4) . . ?
C31 C29 H29 107.5 . . ?
C31 C29 C30 108.8(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 H32A 110.2 . . ?
O1 C32 H32B 110.2 . . ?
O1 C32 C33 107.4(7) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
C32 C33 C34 104.3(7) . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
C33 C34 H34A 111.0 . . ?
C33 C34 H34B 111.0 . . ?
C33 C34 C35 103.6(7) . . ?
H34A C34 H34B 109.0 . . ?
C35 C34 H34A 111.1 . . ?
C35 C34 H34B 111.0 . . ?
O1 C35 C34 101.4(8) . . ?
O1 C35 H35A 111.5 . . ?
O1 C35 H35B 111.5 . . ?
C34 C35 H35A 111.5 . . ?
C34 C35 H35B 111.5 . . ?
H35A C35 H35B 109.3 . . ?
O2 C36 H36A 110.5 . . ?
O2 C36 H36B 110.5 . . ?
O2 C36 C37 106.0(9) . . ?
H36A C36 H36B 108.7 . . ?
C37 C36 H36A 110.5 . . ?
C37 C36 H36B 110.5 . . ?
C36 C37 H37A 111.5 . . ?
C36 C37 H37B 111.5 . . ?
H37A C37 H37B 109.3 . . ?
C38 C37 C36 101.6(8) . . ?
C38 C37 H37A 111.4 . . ?
C38 C37 H37B 111.5 . . ?
C37 C38 H38A 111.4 . . ?
C37 C38 H38B 111.4 . . ?
H38A C38 H38B 109.2 . . ?
C39 C38 C37 102.0(8) . . ?
C39 C38 H38A 111.4 . . ?
C39 C38 H38B 111.4 . . ?
O2 C39 C38 106.6(8) . . ?
O2 C39 H39A 110.4 . . ?
O2 C39 H39B 110.4 . . ?
C38 C39 H39A 110.4 . . ?
C38 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
O3 C40 H40A 110.5 . . ?
O3 C40 H40B 110.5 . . ?
O3 C40 C41 106.1(4) . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 H40A 110.5 . . ?
C41 C40 H40B 110.5 . . ?
C40 C41 H41A 111.1 . . ?
C40 C41 H41B 111.1 . . ?
C40 C41 C42 103.4(4) . . ?
H41A C41 H41B 109.0 . . ?
C42 C41 H41A 111.1 . . ?
C42 C41 H41B 111.1 . . ?
C41 C42 H42A 111.1 . . ?
C41 C42 H42B 111.1 . . ?
H42A C42 H42B 109.0 . . ?
C43 C42 C41 103.4(5) . . ?
C43 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
O3 C43 C42 109.4(4) . . ?
O3 C43 H43A 109.8 . . ?
O3 C43 H43B 109.8 . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C1A O1A C4A 112.8(9) . . ?
O1A C1A H1AA 112.1 . . ?
O1A C1A H1AB 112.1 . . ?
O1A C1A C2A 98.5(10) . . ?
H1AA C1A H1AB 109.7 . . ?
C2A C1A H1AA 112.1 . . ?
C2A C1A H1AB 112.1 . . ?
C1A C2A H2AA 111.6 . . ?
C1A C2A H2AB 111.6 . . ?
C1A C2A C3A 101.1(9) . . ?
H2AA C2A H2AB 109.4 . . ?
C3A C2A H2AA 111.6 . . ?
C3A C2A H2AB 111.6 . . ?
C2A C3A H3AA 111.5 . . ?
C2A C3A H3AB 111.5 . . ?
H3AA C3A H3AB 109.3 . . ?
C4A C3A C2A 101.4(8) . . ?
C4A C3A H3AA 111.5 . . ?
C4A C3A H3AB 111.5 . . ?
O1A C4A C3A 105.7(9) . . ?
O1A C4A H4AA 110.6 . . ?
O1A C4A H4AB 110.6 . . ?
C3A C4A H4AA 110.6 . . ?
C3A C4A H4AB 110.6 . . ?
H4AA C4A H4AB 108.7 . . ?
H3BA C3B H3BB 109.3 . . ?
C2B C3B H3BA 111.4 . . ?
C2B C3B H3BB 111.4 . . ?
C2B C3B C4B 101.9(9) . . ?
C4B C3B H3BA 111.4 . . ?
C4B C3B H3BB 111.4 . . ?
C3B C2B H2BA 110.9 . . ?
C3B C2B H2BB 110.9 . . ?
C3B C2B C1B 104.2(8) . . ?
H2BA C2B H2BB 108.9 . . ?
C1B C2B H2BA 110.9 . . ?
C1B C2B H2BB 110.9 . . ?
C2B C1B H1BA 112.4 . . ?
C2B C1B H1BB 112.4 . . ?
H1BA C1B H1BB 110.0 . . ?
O1B C1B C2B 96.7(11) . . ?
O1B C1B H1BA 112.4 . . ?
O1B C1B H1BB 112.4 . . ?
C4B O1B C1B 106.3(12) . . ?
C3B C4B H4BA 113.0 . . ?
C3B C4B H4BB 113.0 . . ?
O1B C4B C3B 93.6(15) . . ?
O1B C4B H4BA 113.0 . . ?
O1B C4B H4BB 113.0 . . ?
H4BA C4B H4BB 110.4 . . ?
O1 C32A H32C 110.6 . . ?
O1 C32A H32D 110.6 . . ?
O1 C32A C33A 105.9(6) . . ?
H32C C32A H32D 108.7 . . ?
C33A C32A H32C 110.6 . . ?
C33A C32A H32D 110.6 . . ?
C32A C33A H33C 111.1 . . ?
C32A C33A H33D 111.1 . . ?
H33C C33A H33D 109.0 . . ?
C34A C33A C32A 103.5(6) . . ?
C34A C33A H33C 111.1 . . ?
C34A C33A H33D 111.1 . . ?
C33A C34A H34C 110.2 . . ?
C33A C34A H34D 110.2 . . ?
C33A C34A C35A 107.4(6) . . ?
H34C C34A H34D 108.5 . . ?
C35A C34A H34C 110.2 . . ?
C35A C34A H34D 110.2 . . ?
O1 C35A C34A 107.4(6) . . ?
O1 C35A H35C 110.2 . . ?
O1 C35A H35D 110.2 . . ?
C34A C35A H35C 110.2 . . ?
C34A C35A H35D 110.2 . . ?
H35C C35A H35D 108.5 . . ?
O2 C36A H36C 110.7 . . ?
O2 C36A H36D 110.7 . . ?
O2 C36A C37A 105.3(6) . . ?
H36C C36A H36D 108.8 . . ?
C37A C36A H36C 110.7 . . ?
C37A C36A H36D 110.7 . . ?
C36A C37A H37C 110.9 . . ?
C36A C37A H37D 110.9 . . ?
C36A C37A C38A 104.5(6) . . ?
H37C C37A H37D 108.9 . . ?
C38A C37A H37C 110.9 . . ?
C38A C37A H37D 110.9 . . ?
C37A C38A H38C 110.7 . . ?
C37A C38A H38D 110.7 . . ?
H38C C38A H38D 108.8 . . ?
C39A C38A C37A 105.1(6) . . ?
C39A C38A H38C 110.7 . . ?
C39A C38A H38D 110.7 . . ?
O2 C39A C38A 108.1(6) . . ?
O2 C39A H39C 110.1 . . ?
O2 C39A H39D 110.1 . . ?
C38A C39A H39C 110.1 . . ?
C38A C39A H39D 110.1 . . ?
H39C C39A H39D 108.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Cl1 2.556(6) . ?
Yb1 Cl2 2.564(6) . ?
Yb1 O1 2.387(4) . ?
Yb1 O2 2.516(3) . ?
Yb1 O3 2.403(3) . ?
Yb1 N2 2.367(3) . ?
Yb1 N3 2.397(3) . ?
O1 C32 1.405(8) . ?
O1 C35 1.441(10) . ?
O1 C32A 1.479(7) . ?
O1 C35A 1.409(8) . ?
O2 C36 1.427(9) . ?
O2 C39 1.460(8) . ?
O2 C36A 1.476(8) . ?
O2 C39A 1.423(8) . ?
O3 C40 1.462(6) . ?
O3 C43 1.427(5) . ?
N1 C1 1.391(6) . ?
N1 C4 1.397(6) . ?
N1 C7 1.429(6) . ?
N2 C12 1.417(5) . ?
N2 C13 1.341(4) . ?
N3 C13 1.334(5) . ?
N3 C20 1.438(4) . ?
C1 C2 1.359(7) . ?
C1 C5 1.478(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.412(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(8) . ?
C4 C6 1.495(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.403(6) . ?
C7 C12 1.413(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.412(6) . ?
C13 C14 1.512(5) . ?
C14 C15 1.391(6) . ?
C14 C19 1.381(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.397(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.418(5) . ?
C20 C25 1.416(6) . ?
C21 C22 1.397(5) . ?
C21 C26 1.518(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(6) . ?
C25 C29 1.537(6) . ?
C26 H26 0.9800 . ?
C26 C27 1.543(6) . ?
C26 C28 1.546(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.533(8) . ?
C29 C31 1.514(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.507(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.519(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.540(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.536(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.534(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.524(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.493(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.528(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.478(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
O1A C1A 1.418(9) . ?
O1A C4A 1.434(9) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.534(10) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.599(9) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.495(10) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C2B 1.536(10) . ?
C3B C4B 1.561(10) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C1B 1.566(10) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B O1B 1.419(10) . ?
O1B C4B 1.419(10) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A C33A 1.506(8) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34A 1.483(9) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C35A 1.517(8) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C36A C37A 1.509(8) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C37A C38A 1.521(9) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A C39A 1.508(8) . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
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 C32 C33 151.8(10) . . . . ?
Yb1 O1 C35 C34 -138.7(10) . . . . ?
Yb1 O1 C32A C33A 160.9(6) . . . . ?
Yb1 O1 C35A C34A -172.9(7) . . . . ?
Yb1 O2 C36 C37 -164.5(10) . . . . ?
Yb1 O2 C39 C38 -171.9(12) . . . . ?
Yb1 O2 C36A C37A -161.9(7) . . . . ?
Yb1 O2 C39A C38A 177.5(8) . . . . ?
Yb1 O3 C40 C41 -164.7(3) . . . . ?
Yb1 O3 C43 C42 -175.7(4) . . . . ?
Yb1 N2 C12 C7 136.5(3) . . . . ?
Yb1 N2 C12 C11 -38.2(5) . . . . ?
Yb1 N2 C13 N3 -16.2(3) . . . . ?
Yb1 N2 C13 C14 156.7(3) . . . . ?
Yb1 N3 C13 N2 16.0(3) . . . . ?
Yb1 N3 C13 C14 -156.8(3) . . . . ?
Yb1 N3 C20 C21 86.0(5) . . . . ?
Yb1 N3 C20 C25 -90.9(4) . . . . ?
O1 C32 C33 C34 0(2) . . . . ?
O1 C32A C33A C34A 27.6(11) . . . . ?
O2 C36 C37 C38 -34.0(18) . . . . ?
O2 C36A C37A C38A -26.4(13) . . . . ?
O3 C40 C41 C42 -29.4(6) . . . . ?
N1 C1 C2 C3 1.3(6) . . . . ?
N1 C7 C8 C9 178.0(4) . . . . ?
N1 C7 C12 N2 8.6(5) . . . . ?
N1 C7 C12 C11 -176.7(3) . . . . ?
N2 C13 C14 C15 -49.9(5) . . . . ?
N2 C13 C14 C19 132.3(4) . . . . ?
N3 C13 C14 C15 122.2(4) . . . . ?
N3 C13 C14 C19 -55.6(5) . . . . ?
N3 C20 C21 C22 -178.3(3) . . . . ?
N3 C20 C21 C26 0.7(6) . . . . ?
N3 C20 C25 C24 178.4(4) . . . . ?
N3 C20 C25 C29 -2.2(5) . . . . ?
C1 N1 C4 C3 1.9(5) . . . . ?
C1 N1 C4 C6 -179.3(5) . . . . ?
C1 N1 C7 C8 110.6(4) . . . . ?
C1 N1 C7 C12 -71.3(5) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 N1 -1.1(6) . . . . ?
C2 C3 C4 C6 -179.9(5) . . . . ?
C4 N1 C1 C2 -2.0(5) . . . . ?
C4 N1 C1 C5 176.4(4) . . . . ?
C4 N1 C7 C8 -56.5(5) . . . . ?
C4 N1 C7 C12 121.5(4) . . . . ?
C5 C1 C2 C3 -177.0(5) . . . . ?
C7 N1 C1 C2 -170.8(4) . . . . ?
C7 N1 C1 C5 7.7(6) . . . . ?
C7 N1 C4 C3 171.1(4) . . . . ?
C7 N1 C4 C6 -10.1(7) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C8 C7 C12 N2 -173.4(3) . . . . ?
C8 C7 C12 C11 1.3(5) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C10 C11 C12 N2 173.7(3) . . . . ?
C10 C11 C12 C7 -1.5(5) . . . . ?
C12 N2 C13 N3 -179.4(3) . . . . ?
C12 N2 C13 C14 -6.5(5) . . . . ?
C12 C7 C8 C9 -0.1(6) . . . . ?
C13 N2 C12 C7 -69.4(4) . . . . ?
C13 N2 C12 C11 115.9(4) . . . . ?
C13 N3 C20 C21 -72.6(5) . . . . ?
C13 N3 C20 C25 110.4(4) . . . . ?
C13 C14 C15 C16 -177.5(4) . . . . ?
C13 C14 C19 C18 178.0(4) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C15 C14 C19 C18 0.2(6) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C17 C18 C19 1.3(8) . . . . ?
C17 C18 C19 C14 -1.0(7) . . . . ?
C19 C14 C15 C16 0.4(6) . . . . ?
C20 N3 C13 N2 -177.4(3) . . . . ?
C20 N3 C13 C14 9.8(5) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C20 C21 C26 C27 -115.0(4) . . . . ?
C20 C21 C26 C28 122.9(4) . . . . ?
C20 C25 C29 C30 143.2(4) . . . . ?
C20 C25 C29 C31 -93.2(5) . . . . ?
C21 C20 C25 C24 1.3(6) . . . . ?
C21 C20 C25 C29 -179.2(3) . . . . ?
C21 C22 C23 C24 0.9(8) . . . . ?
C22 C21 C26 C27 64.0(5) . . . . ?
C22 C21 C26 C28 -58.1(5) . . . . ?
C22 C23 C24 C25 -1.1(8) . . . . ?
C23 C24 C25 C20 -0.1(7) . . . . ?
C23 C24 C25 C29 -179.6(5) . . . . ?
C24 C25 C29 C30 -37.3(6) . . . . ?
C24 C25 C29 C31 86.3(5) . . . . ?
C25 C20 C21 C22 -1.5(6) . . . . ?
C25 C20 C21 C26 177.5(3) . . . . ?
C26 C21 C22 C23 -178.7(4) . . . . ?
C32 O1 C35 C34 37.0(17) . . . . ?
C32 C33 C34 C35 22(2) . . . . ?
C33 C34 C35 O1 -35.1(19) . . . . ?
C35 O1 C32 C33 -24.0(18) . . . . ?
C36 O2 C39 C38 6.8(18) . . . . ?
C36 C37 C38 C39 36.7(18) . . . . ?
C37 C38 C39 O2 -27.7(18) . . . . ?
C39 O2 C36 C37 17.3(18) . . . . ?
C40 O3 C43 C42 1.8(7) . . . . ?
C40 C41 C42 C43 29.8(7) . . . . ?
C41 C42 C43 O3 -20.0(7) . . . . ?
C43 O3 C40 C41 17.8(5) . . . . ?
O1A C1A C2A C3A 43.7(15) . . . . ?
C1A O1A C4A C3A 15(2) . . . . ?
C1A C2A C3A C4A -36.2(19) . . . . ?
C2A C3A C4A O1A 14(2) . . . . ?
C4A O1A C1A C2A -38.0(19) . . . . ?
C3B C2B C1B O1B 21(2) . . . . ?
C2B C3B C4B O1B -42(2) . . . . ?
C2B C1B O1B C4B -54(2) . . . . ?
C1B O1B C4B C3B 63(2) . . . . ?
C4B C3B C2B C1B 14(2) . . . . ?
C32A O1 C35A C34A 15.9(12) . . . . ?
C32A C33A C34A C35A -18.1(14) . . . . ?
C33A C34A C35A O1 1.8(14) . . . . ?
C35A O1 C32A C33A -27.6(10) . . . . ?
C36A O2 C39A C38A -3.2(15) . . . . ?
C36A C37A C38A C39A 24.4(14) . . . . ?
C37A C38A C39A O2 -13.5(15) . . . . ?
C39A O2 C36A C37A 18.8(13) . . . . ?
