#------------------------------------------------------------------------------
#$Date: 2022-11-09 01:58:15 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279125 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711716.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_7711716
loop_
_publ_author_name
'Kiraev, Salauat R.'
'Mathieu, Emilie'
'Kovacs, Daniel'
'Wells, Jordann A. L.'
'Tomar, Monika'
'Andres, Julien'
'Borbas, K. Eszter'
_publ_section_title
;
 Improved emission of Yb(III) ions in triazacyclononane-based macrocyclic
 ligands compared to cyclen-based ones.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16596
_journal_page_last               16604
_journal_paper_doi               10.1039/d2dt02266d
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety
'C33 H35 N7 O8 Yb, C33 H34 N7 O8 Yb, 2(Cl), 19(O)'
_chemical_formula_sum            'C66 H69 Cl2 N14 O35 Yb2'
_chemical_formula_weight         2035.33
_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             2021-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-07 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                87.265(2)
_cell_angle_beta                 77.2410(10)
_cell_angle_gamma                63.2700(10)
_cell_formula_units_Z            2
_cell_length_a                   16.0996(14)
_cell_length_b                   17.255(2)
_cell_length_c                   20.7070(18)
_cell_measurement_reflns_used    9608
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.28
_cell_volume                     5002.0(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            108311
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.677
_diffrn_reflns_theta_min         1.910
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1227 before and 0.0564 after correction. The Ratio of minimum to maximum transmission is 0.7604. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       plate
_exptl_crystal_F_000             2034
_exptl_crystal_size_max          0.636
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.126
_refine_diff_density_max         2.341
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         30622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0354
_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)+(0.0487P)²+7.1089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25003
_reflns_number_total             30622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02266d2.cif
_cod_data_source_block           eb2005
_cod_original_cell_volume        5001.9(9)
_cod_database_code               7711716
_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   0.788
_shelx_estimated_absorpt_t_min   0.364
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) Cl3(0.5) Cl4(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C65(H65A,H65B), C11(H11A,H11B), C32(H32A,H32B), C19(H19A,H19B),
 C20(H20A,H20B), C1(H1A,H1B), C21(H21A,H21B), C45(H45A,H45B), C12(H12A,H12B),
 C10(H10A,H10B), C53(H53A,H53B), C2(H2A,H2B), C52(H52A,H52B), C54(H54A,H54B),
 C36(H36A,H36B), C44(H44A,H44B), C35(H35A,H35B), C34(H34A,H34B), C43(H43A,H43B)
3.b Aromatic/amide H refined with riding coordinates:
 N14(H14A), N6(H6), N13(H13), N7(H7), C24(H24), C31(H31), C28(H28), C64(H64),
 C57(H57), C14(H14), C25(H25), C60(H60), C49(H49), C15(H15), C16(H16), C7(H7A),
 C5(H5), C48(H48), C47(H47), C6(H6A), C40(H40), C39(H39), C38(H38)
3.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C66(H66A,H66B,H66C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.94981(2) 0.42498(2) 0.37605(2) 0.01572(3) Uani 1 1 d . . . . .
Yb2 Yb 0.50450(2) 0.84199(2) 0.21128(2) 0.02079(3) Uani 1 1 d . . . . .
O5 O 0.80591(14) 0.56935(13) 0.56928(10) 0.0225(4) Uani 1 1 d . . . . .
O11 O 0.38671(15) 0.81413(14) 0.27949(10) 0.0250(4) Uani 1 1 d . . . . .
O4 O 0.89937(14) 0.51832(12) 0.46805(10) 0.0211(4) Uani 1 1 d . . . . .
O1S O 1.08030(14) 0.35791(13) 0.42381(10) 0.0215(4) Uani 1 1 d . . . . .
O8 O 0.54919(14) 0.83960(13) 0.31281(9) 0.0221(4) Uani 1 1 d . . . . .
O1 O 0.78518(13) 0.46666(12) 0.39558(9) 0.0194(4) Uani 1 1 d . . . . .
O14 O 0.33365(16) 1.01136(13) 0.63874(12) 0.0288(5) Uani 1 1 d . . . . .
O3 O 0.85584(15) 0.70330(13) 0.36400(12) 0.0280(5) Uani 1 1 d . . . . .
O2 O 0.86370(14) 0.57239(12) 0.35004(10) 0.0214(4) Uani 1 1 d . . . . .
O6 O 0.21417(16) 0.86656(14) 0.54955(11) 0.0306(5) Uani 1 1 d . . . . .
O12 O 0.29295(16) 0.83203(15) 0.38014(11) 0.0288(5) Uani 1 1 d . . . . .
O10 O 0.56567(17) 0.57137(14) 0.25216(11) 0.0302(5) Uani 1 1 d . . . . .
O2S O 0.37648(16) 0.90330(16) 0.15973(11) 0.0332(5) Uani 1 1 d . . . . .
O13 O 0.60829(16) 0.68403(15) 0.71265(10) 0.0308(5) Uani 1 1 d . . . . .
O9 O 0.57228(16) 0.69790(14) 0.24767(10) 0.0259(4) Uani 1 1 d . . . . .
N4 N 0.96872(17) 0.26697(15) 0.36038(12) 0.0217(5) Uani 1 1 d . . . . .
N14 N 0.61895(16) 0.71585(14) 0.60487(11) 0.0194(4) Uani 1 1 d . . . . .
H14A H 0.673904 0.671255 0.594937 0.023 Uiso 1 1 calc R . . . .
O7 O 0.33571(18) 0.68899(17) 0.72668(11) 0.0395(6) Uani 1 1 d . . . . .
N6 N 0.64644(16) 0.54361(15) 0.36194(11) 0.0208(4) Uani 1 1 d . . . . .
H6 H 0.621412 0.556467 0.327865 0.025 Uiso 1 1 calc R . . . .
N13 N 0.66244(17) 0.77237(16) 0.37330(11) 0.0221(5) Uani 1 1 d . . . . .
H13 H 0.722515 0.740508 0.370222 0.027 Uiso 1 1 calc R . . . .
N7 N 0.35151(16) 0.75746(15) 0.49303(12) 0.0216(5) Uani 1 1 d . . . . .
H7 H 0.339225 0.781092 0.456569 0.026 Uiso 1 1 calc R . . . .
N2 N 1.09509(16) 0.33080(16) 0.28233(12) 0.0220(5) Uani 1 1 d . . . . .
N11 N 0.5227(2) 0.98719(18) 0.19433(13) 0.0297(6) Uani 1 1 d . . . . .
N12 N 0.38429(17) 0.96544(16) 0.28895(12) 0.0234(5) Uani 1 1 d . . . . .
N1 N 0.89121(16) 0.40907(15) 0.27519(11) 0.0205(4) Uani 1 1 d . . . . .
N3 N 1.04701(16) 0.49481(15) 0.31757(11) 0.0206(4) Uani 1 1 d . . . . .
N5 N 0.89235(16) 0.36940(14) 0.47873(11) 0.0176(4) Uani 1 1 d . . . . .
N8 N 0.67474(18) 0.81358(18) 0.19933(12) 0.0262(5) Uani 1 1 d . . . . .
N10 N 0.54374(18) 0.72364(18) 0.12944(12) 0.0274(5) Uani 1 1 d . . . . .
N9 N 0.5751(2) 0.8596(2) 0.08897(13) 0.0320(6) Uani 1 1 d . . . . .
C61 C 0.4393(2) 0.85745(18) 0.63664(14) 0.0215(5) Uani 1 1 d . . . . .
C26 C 0.45669(19) 0.64037(17) 0.54812(14) 0.0196(5) Uani 1 1 d . . . . .
C3 C 1.17447(19) 0.35418(19) 0.27889(15) 0.0248(6) Uani 1 1 d . . . . .
H3A H 1.220100 0.331601 0.236871 0.030 Uiso 1 1 calc R . . . .
H3B H 1.207147 0.327598 0.314150 0.030 Uiso 1 1 calc R . . . .
C24 C 0.60516(19) 0.52954(18) 0.48280(14) 0.0228(5) Uani 1 1 d . . . . .
H24 H 0.661242 0.478322 0.480307 0.027 Uiso 1 1 calc R . . . .
C58 C 0.58451(19) 0.76732(17) 0.55374(13) 0.0185(5) Uani 1 1 d . . . . .
C59 C 0.5710(2) 0.73183(18) 0.66949(14) 0.0218(5) Uani 1 1 d . . . . .
C4 C 1.1378(2) 0.45082(19) 0.28547(14) 0.0237(6) Uani 1 1 d . . . . .
C31 C 0.49850(19) 0.64857(18) 0.42803(14) 0.0200(5) Uani 1 1 d . . . . .
H31 H 0.483813 0.676541 0.389634 0.024 Uiso 1 1 calc R . . . .
C65 C 0.3375(2) 0.92836(18) 0.65322(15) 0.0248(6) Uani 1 1 d . . . . .
H65A H 0.300083 0.916728 0.627767 0.030 Uiso 1 1 calc R . . . .
H65B H 0.310046 0.928568 0.699925 0.030 Uiso 1 1 calc R . . . .
C62 C 0.4943(2) 0.84066(17) 0.56866(14) 0.0205(5) Uani 1 1 d . . . . .
C51 C 0.3387(2) 0.85614(19) 0.33492(14) 0.0229(5) Uani 1 1 d . . . . .
C13 C 0.8916(2) 0.29227(17) 0.48094(14) 0.0215(5) Uani 1 1 d . . . . .
C56 C 0.6040(2) 0.79686(18) 0.43849(13) 0.0202(5) Uani 1 1 d . . . . .
C28 C 0.3093(2) 0.75493(18) 0.61076(14) 0.0231(5) Uani 1 1 d . . . . .
H28 H 0.267167 0.780033 0.651074 0.028 Uiso 1 1 calc R . . . .
C27 C 0.38973(19) 0.67975(18) 0.61011(14) 0.0202(5) Uani 1 1 d . . . . .
C64 C 0.5152(2) 0.87153(19) 0.45231(15) 0.0271(6) Uani 1 1 d . . . . .
H64 H 0.492849 0.906481 0.418301 0.033 Uiso 1 1 calc R . . . .
C11 C 1.0580(2) 0.20586(19) 0.31300(16) 0.0280(6) Uani 1 1 d . . . . .
H11A H 1.042600 0.199175 0.271556 0.034 Uiso 1 1 calc R . . . .
H11B H 1.083579 0.149242 0.331391 0.034 Uiso 1 1 calc R . . . .
C57 C 0.63906(19) 0.74473(17) 0.48878(13) 0.0195(5) Uani 1 1 d . . . . .
H57 H 0.697855 0.695606 0.479420 0.023 Uiso 1 1 calc R . . . .
C14 C 0.8331(2) 0.27370(19) 0.53180(15) 0.0257(6) Uani 1 1 d . . . . .
H14 H 0.833173 0.219744 0.532082 0.031 Uiso 1 1 calc R . . . .
C32 C 0.4102(2) 0.63779(19) 0.67367(14) 0.0247(6) Uani 1 1 d . . . . .
H32A H 0.414913 0.579805 0.672242 0.030 Uiso 1 1 calc R . . . .
H32B H 0.470340 0.632998 0.679682 0.030 Uiso 1 1 calc R . . . .
C30 C 0.43533(18) 0.68147(17) 0.48951(13) 0.0184(5) Uani 1 1 d . . . . .
C29 C 0.2875(2) 0.79695(18) 0.55046(14) 0.0230(5) Uani 1 1 d . . . . .
C23 C 0.58352(19) 0.57352(17) 0.42509(14) 0.0197(5) Uani 1 1 d . . . . .
C19 C 0.8846(2) 0.28036(19) 0.33440(16) 0.0255(6) Uani 1 1 d . . . . .
H19A H 0.826848 0.314164 0.367357 0.031 Uiso 1 1 calc R . . . .
H19B H 0.886796 0.224413 0.326656 0.031 Uiso 1 1 calc R . . . .
C55 C 0.6340(2) 0.79353(18) 0.31661(13) 0.0209(5) Uani 1 1 d . . . . .
C20 C 0.8815(2) 0.32683(19) 0.27056(15) 0.0262(6) Uani 1 1 d . . . . .
H20A H 0.932634 0.287980 0.235460 0.031 Uiso 1 1 calc R . . . .
H20B H 0.821558 0.340880 0.258612 0.031 Uiso 1 1 calc R . . . .
C25 C 0.54226(19) 0.56330(18) 0.54297(14) 0.0224(5) Uani 1 1 d . . . . .
H25 H 0.556727 0.534435 0.581092 0.027 Uiso 1 1 calc R . . . .
C1 C 0.9633(2) 0.4146(2) 0.21909(14) 0.0251(6) Uani 1 1 d . . . . .
H1A H 0.962327 0.470911 0.222494 0.030 Uiso 1 1 calc R . . . .
H1B H 0.946132 0.410448 0.177798 0.030 Uiso 1 1 calc R . . . .
C22 C 0.74119(19) 0.49721(17) 0.35077(13) 0.0184(5) Uani 1 1 d . . . . .
C60 C 0.4767(2) 0.80522(18) 0.68378(14) 0.0226(5) Uani 1 1 d . . . . .
H60 H 0.440753 0.816682 0.727140 0.027 Uiso 1 1 calc R . . . .
C49 C 0.2925(2) 0.9964(2) 0.40084(16) 0.0295(6) Uani 1 1 d . . . . .
H49 H 0.260742 0.979635 0.437631 0.035 Uiso 1 1 calc R . . . .
C18 C 0.84780(19) 0.51256(16) 0.52153(13) 0.0183(5) Uani 1 1 d . . . . .
C17 C 0.83768(19) 0.42941(17) 0.52855(13) 0.0189(5) Uani 1 1 d . . . . .
C63 C 0.4614(2) 0.89259(19) 0.51656(14) 0.0260(6) Uani 1 1 d . . . . .
C21 C 0.79679(19) 0.48452(19) 0.27926(14) 0.0227(5) Uani 1 1 d . . . . .
H21A H 0.763167 0.473789 0.249972 0.027 Uiso 1 1 calc R . . . .
H21B H 0.804253 0.536142 0.266105 0.027 Uiso 1 1 calc R . . . .
C45 C 0.4325(3) 1.0633(2) 0.22536(18) 0.0333(7) Uani 1 1 d . . . . .
H45A H 0.389328 1.081295 0.195440 0.040 Uiso 1 1 calc R . . . .
H45B H 0.445786 1.111254 0.232788 0.040 Uiso 1 1 calc R . . . .
C8 C 1.0077(2) 0.58221(19) 0.32400(14) 0.0229(5) Uani 1 1 d . . . . .
C12 C 0.9634(2) 0.22653(18) 0.42559(15) 0.0248(6) Uani 1 1 d . . . . .
H12A H 1.025788 0.200909 0.436105 0.030 Uiso 1 1 calc R . . . .
H12B H 0.945544 0.180351 0.422330 0.030 Uiso 1 1 calc R . . . .
C46 C 0.3855(2) 1.04239(19) 0.29009(16) 0.0275(6) Uani 1 1 d . . . . .
C15 C 0.7740(2) 0.3366(2) 0.58257(15) 0.0278(6) Uani 1 1 d . . . . .
H15 H 0.732967 0.325715 0.616762 0.033 Uiso 1 1 calc R . . . .
C9 C 0.90043(19) 0.62335(17) 0.34913(13) 0.0202(5) Uani 1 1 d . . . . .
C10 C 1.1325(2) 0.23794(19) 0.29955(16) 0.0269(6) Uani 1 1 d . . . . .
H10A H 1.158770 0.231197 0.338495 0.032 Uiso 1 1 calc R . . . .
H10B H 1.183906 0.202125 0.263280 0.032 Uiso 1 1 calc R . . . .
C50 C 0.3374(2) 0.94331(19) 0.34297(14) 0.0224(5) Uani 1 1 d . . . . .
C16 C 0.7768(2) 0.41632(19) 0.58177(14) 0.0230(5) Uani 1 1 d . . . . .
H16 H 0.739158 0.459133 0.615689 0.028 Uiso 1 1 calc R . . . .
C37 C 0.5477(2) 0.7356(2) 0.06454(15) 0.0327(7) Uani 1 1 d . . . . .
C42 C 0.5623(2) 0.63777(19) 0.22367(14) 0.0243(6) Uani 1 1 d . . . . .
C53 C 0.6883(2) 0.8936(2) 0.20453(16) 0.0305(6) Uani 1 1 d . . . . .
H53A H 0.717713 0.903777 0.160925 0.037 Uiso 1 1 calc R . . . .
H53B H 0.731978 0.883058 0.233274 0.037 Uiso 1 1 calc R . . . .
C7 C 1.0583(2) 0.6284(2) 0.30296(18) 0.0326(7) Uani 1 1 d . . . . .
H7A H 1.029783 0.688589 0.309846 0.039 Uiso 1 1 calc R . . . .
C2 C 1.0652(2) 0.3428(2) 0.21720(14) 0.0266(6) Uani 1 1 d . . . . .
H2A H 1.070008 0.288243 0.202225 0.032 Uiso 1 1 calc R . . . .
H2B H 1.109658 0.356283 0.184715 0.032 Uiso 1 1 calc R . . . .
C52 C 0.5971(2) 0.9746(2) 0.23108(17) 0.0313(7) Uani 1 1 d . . . . .
H52A H 0.573999 0.969827 0.277774 0.038 Uiso 1 1 calc R . . . .
H52B H 0.609790 1.024684 0.226917 0.038 Uiso 1 1 calc R . . . .
C5 C 1.1941(2) 0.4927(2) 0.26083(17) 0.0341(7) Uani 1 1 d . . . . .
H5 H 1.257168 0.461286 0.238111 0.041 Uiso 1 1 calc R . . . .
C54 C 0.7101(2) 0.7568(2) 0.25315(14) 0.0252(6) Uani 1 1 d . . . . .
H54A H 0.769132 0.755539 0.258248 0.030 Uiso 1 1 calc R . . . .
H54B H 0.722185 0.697909 0.242696 0.030 Uiso 1 1 calc R . . . .
C36 C 0.5446(3) 0.8195(3) 0.04211(15) 0.0355(8) Uani 1 1 d . . . . .
H36A H 0.480110 0.859217 0.038564 0.043 Uiso 1 1 calc R . . . .
H36B H 0.586145 0.810171 -0.001549 0.043 Uiso 1 1 calc R . . . .
C48 C 0.2961(2) 1.0748(2) 0.40246(19) 0.0358(7) Uani 1 1 d . . . . .
H48 H 0.267461 1.111316 0.440788 0.043 Uiso 1 1 calc R . . . .
C41 C 0.5503(2) 0.6476(2) 0.15304(15) 0.0286(6) Uani 1 1 d . . . . .
C44 C 0.5529(3) 1.0052(3) 0.12398(17) 0.0398(8) Uani 1 1 d . . . . .
H44A H 0.620182 0.990713 0.114417 0.048 Uiso 1 1 calc R . . . .
H44B H 0.517544 1.066754 0.118056 0.048 Uiso 1 1 calc R . . . .
C47 C 0.3424(2) 1.0983(2) 0.34680(19) 0.0351(7) Uani 1 1 d . . . . .
H47 H 0.344914 1.151134 0.347126 0.042 Uiso 1 1 calc R . . . .
C33 C 0.3570(3) 0.6605(3) 0.78929(17) 0.0470(10) Uani 1 1 d . . . . .
H33A H 0.369722 0.600707 0.792443 0.071 Uiso 1 1 calc GR . . . .
H33B H 0.303628 0.695315 0.824068 0.071 Uiso 1 1 calc GR . . . .
H33C H 0.412128 0.666402 0.793598 0.071 Uiso 1 1 calc GR . . . .
C6 C 1.1537(3) 0.5822(2) 0.2710(2) 0.0395(8) Uani 1 1 d . . . . .
H6A H 1.190347 0.611356 0.256500 0.047 Uiso 1 1 calc R . . . .
C35 C 0.6818(2) 0.8178(3) 0.07670(16) 0.0384(8) Uani 1 1 d . . . . .
H35A H 0.702659 0.862846 0.068566 0.046 Uiso 1 1 calc R . . . .
H35B H 0.708108 0.779687 0.036825 0.046 Uiso 1 1 calc R . . . .
C40 C 0.5536(3) 0.5834(2) 0.11444(18) 0.0425(9) Uani 1 1 d . . . . .
H40 H 0.554774 0.532581 0.132552 0.051 Uiso 1 1 calc R . . . .
C34 C 0.7230(2) 0.7651(2) 0.13359(14) 0.0316(7) Uani 1 1 d . . . . .
H34A H 0.716606 0.711758 0.134631 0.038 Uiso 1 1 calc R . . . .
H34B H 0.790495 0.749452 0.125212 0.038 Uiso 1 1 calc R . . . .
C43 C 0.5360(3) 0.9536(3) 0.07607(17) 0.0384(8) Uani 1 1 d . . . . .
H43A H 0.467970 0.977155 0.079138 0.046 Uiso 1 1 calc R . . . .
H43B H 0.565461 0.960018 0.031246 0.046 Uiso 1 1 calc R . . . .
C39 C 0.5550(4) 0.5964(3) 0.0471(2) 0.0547(12) Uani 1 1 d . . . . .
H39 H 0.556459 0.554475 0.019637 0.066 Uiso 1 1 calc R . . . .
C66 C 0.2390(3) 1.0724(2) 0.6345(3) 0.0516(11) Uani 1 1 d . . . . .
H66A H 0.220041 1.051798 0.600868 0.077 Uiso 1 1 calc GR . . . .
H66B H 0.237558 1.127601 0.623460 0.077 Uiso 1 1 calc GR . . . .
H66C H 0.195945 1.078799 0.676478 0.077 Uiso 1 1 calc GR . . . .
C38 C 0.5541(3) 0.6718(3) 0.02192(17) 0.0468(10) Uani 1 1 d . . . . .
H38 H 0.557807 0.680241 -0.023110 0.056 Uiso 1 1 calc R . . . .
Cl1 Cl 0.1179(2) 1.24357(16) 0.51856(12) 0.0604(6) Uani 0.5 1 d . . P . .
Cl2 Cl 1.10146(19) -0.01876(17) 0.34167(14) 0.0652(6) Uani 0.5 1 d . . P . .
Cl3 Cl 0.09162(17) 0.98845(16) 0.47908(13) 0.0602(6) Uani 0.5 1 d . . P . .
Cl4 Cl 0.69993(19) 0.28613(17) 0.74634(13) 0.0623(6) Uani 0.5 1 d . . P . .
O13S O 1.1082(2) -0.17785(18) 0.31720(16) 0.0509(7) Uani 1 1 d . . . . .
O15S O 0.5925(2) 0.46111(19) 0.73678(17) 0.0516(7) Uani 1 1 d . . . . .
O18S O 0.0388(2) 1.1376(2) 0.56454(17) 0.0552(8) Uani 1 1 d . . . . .
O20S O 0.7395(2) 1.0885(2) 0.15571(16) 0.0593(9) Uani 1 1 d . . . . .
O16S O 0.5613(2) 0.7077(2) 0.84536(13) 0.0532(8) Uani 1 1 d . . . . .
O5S O 0.3185(3) 0.8420(3) 0.06340(18) 0.0719(10) Uani 1 1 d . . . . .
O12S O 0.9128(2) 0.0615(2) 0.33093(17) 0.0609(9) Uani 1 1 d . . . . .
O3S O 0.1984(2) 1.0129(2) 0.22182(19) 0.0791(12) Uani 1 1 d . . . . .
O4S O 0.2625(3) 1.1401(2) 0.11114(19) 0.0777(12) Uani 1 1 d . . . . .
O14S O 0.7580(3) 0.2585(3) 0.8629(2) 0.0856(12) Uani 1 1 d . . . . .
O21S O 0.4346(3) 0.4551(3) 0.1380(2) 0.0807(12) Uani 1 1 d . . . . .
O17S O 0.3775(3) 0.7862(3) 0.92601(19) 0.0908(14) Uani 1 1 d . . . . .
O6S O 0.6992(4) 0.4208(3) -0.0777(2) 0.1042(17) Uani 1 1 d . . . . .
O8S O 0.8295(5) 0.5442(3) 0.0889(4) 0.147(3) Uani 1 1 d . . . . .
O11S O 1.0442(4) 0.8335(4) 0.2027(3) 0.1085(17) Uani 1 1 d . . . . .
O9S O 0.9830(5) 0.5922(4) 0.1431(3) 0.132(2) Uani 1 1 d . . . . .
O19S O 0.8519(6) 0.9235(6) 0.0679(3) 0.175(4) Uani 1 1 d . . . . .
O10S O 0.9312(5) 0.7620(5) 0.1782(5) 0.180(3) Uani 1 1 d . . . . .
O7S O 0.6506(7) 0.3695(3) 0.0513(2) 0.172(4) Uani 1 1 d . . . . .
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
O4 Yb1 O1S 79.90(7) . . ?
O4 Yb1 O1 81.45(7) . . ?
O4 Yb1 O2 69.09(7) . . ?
O4 Yb1 N4 132.86(7) . . ?
O4 Yb1 N2 144.71(7) . . ?
O4 Yb1 N1 139.21(7) . . ?
O4 Yb1 N3 90.52(7) . . ?
O4 Yb1 N5 66.66(7) . . ?
O1S Yb1 O1 142.48(7) . . ?
O1S Yb1 O2 131.55(7) . . ?
O1S Yb1 N4 84.87(7) . . ?
O1S Yb1 N2 72.95(7) . . ?
O1S Yb1 N1 140.88(7) . . ?
O1S Yb1 N3 80.69(7) . . ?
O1S Yb1 N5 75.05(7) . . ?
O1 Yb1 O2 68.88(7) . . ?
O1 Yb1 N4 84.41(7) . . ?
O1 Yb1 N2 133.49(7) . . ?
O1 Yb1 N1 64.92(7) . . ?
O1 Yb1 N3 131.78(7) . . ?
O1 Yb1 N5 67.71(7) . . ?
O2 Yb1 N4 143.28(7) . . ?
O2 Yb1 N2 113.93(7) . . ?
O2 Yb1 N1 77.36(7) . . ?
O2 Yb1 N3 63.90(7) . . ?
O2 Yb1 N5 120.98(7) . . ?
N2 Yb1 N4 67.10(8) . . ?
N1 Yb1 N4 68.45(8) . . ?
N1 Yb1 N2 70.53(7) . . ?
N3 Yb1 N4 130.59(8) . . ?
N3 Yb1 N2 63.49(8) . . ?
N3 Yb1 N1 95.08(8) . . ?
N5 Yb1 N4 66.34(7) . . ?
N5 Yb1 N2 124.84(7) . . ?
N5 Yb1 N1 115.91(8) . . ?
N5 Yb1 N3 149.01(8) . . ?
O11 Yb2 O8 81.64(7) . . ?
O11 Yb2 O2S 75.68(8) . . ?
O11 Yb2 O9 69.77(8) . . ?
O11 Yb2 N11 131.05(8) . . ?
O11 Yb2 N12 65.86(8) . . ?
O11 Yb2 N8 141.29(8) . . ?
O11 Yb2 N10 91.96(8) . . ?
O11 Yb2 N9 144.03(8) . . ?
O8 Yb2 O9 68.94(7) . . ?
O8 Yb2 N11 85.35(8) . . ?
O8 Yb2 N12 67.92(7) . . ?
O8 Yb2 N8 65.64(7) . . ?
O8 Yb2 N10 131.48(8) . . ?
O8 Yb2 N9 134.23(8) . . ?
O2S Yb2 O8 143.41(8) . . ?
O2S Yb2 O9 126.46(8) . . ?
O2S Yb2 N11 88.29(9) . . ?
O2S Yb2 N12 76.66(8) . . ?
O2S Yb2 N8 142.96(8) . . ?
O2S Yb2 N10 78.17(8) . . ?
O2S Yb2 N9 73.83(8) . . ?
O9 Yb2 N11 145.05(8) . . ?
O9 Yb2 N12 120.99(8) . . ?
O9 Yb2 N8 79.18(8) . . ?
O9 Yb2 N10 63.82(8) . . ?
O9 Yb2 N9 115.36(8) . . ?
N12 Yb2 N11 65.50(9) . . ?
N12 Yb2 N8 115.52(8) . . ?
N12 Yb2 N10 149.82(8) . . ?
N12 Yb2 N9 123.49(9) . . ?
N8 Yb2 N11 68.54(9) . . ?
N8 Yb2 N9 70.56(8) . . ?
N10 Yb2 N11 130.03(9) . . ?
N10 Yb2 N8 94.62(9) . . ?
N10 Yb2 N9 63.50(9) . . ?
N9 Yb2 N11 66.53(9) . . ?
C51 O11 Yb2 122.44(19) . . ?
C18 O4 Yb1 123.17(17) . . ?
C55 O8 Yb2 119.71(17) . . ?
C22 O1 Yb1 120.38(17) . . ?
C65 O14 C66 110.1(3) . . ?
C9 O2 Yb1 119.16(16) . . ?
C42 O9 Yb2 121.68(18) . . ?
C11 N4 Yb1 115.46(18) . . ?
C19 N4 Yb1 104.10(16) . . ?
C19 N4 C11 109.2(2) . . ?
C19 N4 C12 108.8(2) . . ?
C12 N4 Yb1 110.56(16) . . ?
C12 N4 C11 108.5(2) . . ?
C58 N14 H14A 118.0 . . ?
C59 N14 H14A 118.0 . . ?
C59 N14 C58 124.0(2) . . ?
C32 O7 C33 111.9(3) . . ?
C23 N6 H6 117.2 . . ?
C22 N6 H6 117.2 . . ?
C22 N6 C23 125.7(2) . . ?
C56 N13 H13 116.6 . . ?
C55 N13 H13 116.6 . . ?
C55 N13 C56 126.9(2) . . ?
C30 N7 H7 117.9 . . ?
C29 N7 H7 117.9 . . ?
C29 N7 C30 124.1(2) . . ?
C3 N2 Yb1 110.33(16) . . ?
C3 N2 C10 105.9(2) . . ?
C3 N2 C2 111.0(2) . . ?
C10 N2 Yb1 108.64(17) . . ?
C10 N2 C2 111.1(2) . . ?
C2 N2 Yb1 109.71(16) . . ?
C45 N11 Yb2 110.63(19) . . ?
C45 N11 C52 109.1(3) . . ?
C45 N11 C44 108.3(3) . . ?
C52 N11 Yb2 103.35(18) . . ?
C52 N11 C44 109.7(3) . . ?
C44 N11 Yb2 115.6(2) . . ?
C46 N12 Yb2 122.8(2) . . ?
C46 N12 C50 119.2(3) . . ?
C50 N12 Yb2 114.76(18) . . ?
C20 N1 Yb1 114.55(17) . . ?
C1 N1 Yb1 102.75(16) . . ?
C1 N1 C20 112.6(2) . . ?
C21 N1 Yb1 106.81(16) . . ?
C21 N1 C20 108.9(2) . . ?
C21 N1 C1 110.9(2) . . ?
C4 N3 Yb1 123.65(19) . . ?
C4 N3 C8 118.9(3) . . ?
C8 N3 Yb1 117.21(18) . . ?
C13 N5 Yb1 123.13(18) . . ?
C13 N5 C17 119.3(2) . . ?
C17 N5 Yb1 115.16(17) . . ?
C53 N8 Yb2 114.77(18) . . ?
C54 N8 Yb2 106.51(18) . . ?
C54 N8 C53 108.7(2) . . ?
C54 N8 C34 110.5(2) . . ?
C34 N8 Yb2 103.13(18) . . ?
C34 N8 C53 113.0(3) . . ?
C37 N10 Yb2 122.8(2) . . ?
C37 N10 C41 119.3(3) . . ?
C41 N10 Yb2 117.44(18) . . ?
C36 N9 Yb2 110.6(2) . . ?
C36 N9 C35 110.1(3) . . ?
C35 N9 Yb2 109.50(17) . . ?
C43 N9 Yb2 109.4(2) . . ?
C43 N9 C36 106.2(2) . . ?
C43 N9 C35 111.0(3) . . ?
C62 C61 C65 120.0(2) . . ?
C60 C61 C65 120.2(3) . . ?
C60 C61 C62 119.6(3) . . ?
C30 C26 C27 118.2(2) . . ?
C30 C26 C25 118.0(3) . . ?
C25 C26 C27 123.8(2) . . ?
N2 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
N2 C3 C4 111.1(2) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C25 C24 C23 119.2(2) . . ?
N14 C58 C62 119.1(2) . . ?
N14 C58 C57 119.6(2) . . ?
C57 C58 C62 121.3(2) . . ?
O13 C59 N14 120.0(3) . . ?
O13 C59 C60 123.7(3) . . ?
N14 C59 C60 116.3(2) . . ?
N3 C4 C3 115.1(3) . . ?
N3 C4 C5 121.7(3) . . ?
C5 C4 C3 123.2(3) . . ?
C30 C31 H31 120.5 . . ?
C23 C31 H31 120.5 . . ?
C23 C31 C30 119.1(2) . . ?
O14 C65 C61 111.0(2) . . ?
O14 C65 H65A 109.4 . . ?
O14 C65 H65B 109.4 . . ?
C61 C65 H65A 109.4 . . ?
C61 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C58 C62 C61 118.3(2) . . ?
C63 C62 C61 123.4(2) . . ?
C63 C62 C58 118.3(3) . . ?
O11 C51 C50 115.3(3) . . ?
O12 C51 O11 125.3(3) . . ?
O12 C51 C50 119.4(3) . . ?
N5 C13 C14 121.9(3) . . ?
N5 C13 C12 114.6(3) . . ?
C14 C13 C12 123.4(3) . . ?
C64 C56 N13 122.0(2) . . ?
C57 C56 N13 117.0(2) . . ?
C57 C56 C64 120.9(3) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.7(3) . . ?
C29 C28 H28 119.2 . . ?
C26 C27 C32 119.7(2) . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 C32 120.3(3) . . ?
C56 C64 H64 120.1 . . ?
C63 C64 C56 119.7(3) . . ?
C63 C64 H64 120.1 . . ?
N4 C11 H11A 109.2 . . ?
N4 C11 H11B 109.2 . . ?
N4 C11 C10 111.9(2) . . ?
H11A C11 H11B 107.9 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C58 C57 H57 120.6 . . ?
C56 C57 C58 118.9(2) . . ?
C56 C57 H57 120.6 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.1(3) . . ?
C15 C14 H14 120.4 . . ?
O7 C32 C27 108.8(2) . . ?
O7 C32 H32A 109.9 . . ?
O7 C32 H32B 109.9 . . ?
C27 C32 H32A 109.9 . . ?
C27 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
N7 C30 C26 119.4(2) . . ?
N7 C30 C31 119.4(2) . . ?
C31 C30 C26 121.2(2) . . ?
O6 C29 N7 120.2(3) . . ?
O6 C29 C28 123.1(3) . . ?
N7 C29 C28 116.7(2) . . ?
C24 C23 N6 122.0(2) . . ?
C31 C23 N6 117.2(2) . . ?
C31 C23 C24 120.8(3) . . ?
N4 C19 H19A 109.2 . . ?
N4 C19 H19B 109.2 . . ?
N4 C19 C20 111.9(2) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
O8 C55 N13 124.2(3) . . ?
O8 C55 C54 118.9(2) . . ?
N13 C55 C54 116.8(2) . . ?
N1 C20 C19 113.2(2) . . ?
N1 C20 H20A 108.9 . . ?
N1 C20 H20B 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.6(3) . . ?
C24 C25 H25 119.2 . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 113.0(2) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
O1 C22 N6 123.5(2) . . ?
O1 C22 C21 119.4(2) . . ?
N6 C22 C21 117.1(2) . . ?
C61 C60 C59 122.5(3) . . ?
C61 C60 H60 118.7 . . ?
C59 C60 H60 118.7 . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
C48 C49 C50 118.3(3) . . ?
O5 C18 C17 118.3(2) . . ?
O4 C18 O5 125.5(3) . . ?
O4 C18 C17 116.2(2) . . ?
N5 C17 C18 114.2(2) . . ?
N5 C17 C16 122.7(3) . . ?
C16 C17 C18 123.1(2) . . ?
C64 C63 C62 120.9(3) . . ?
N1 C21 C22 107.5(2) . . ?
N1 C21 H21A 110.2 . . ?
N1 C21 H21B 110.2 . . ?
C22 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
N11 C45 H45A 109.4 . . ?
N11 C45 H45B 109.4 . . ?
N11 C45 C46 111.4(2) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
N3 C8 C9 112.4(2) . . ?
N3 C8 C7 123.2(3) . . ?
C7 C8 C9 124.0(3) . . ?
N4 C12 C13 111.9(2) . . ?
N4 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N12 C46 C45 114.4(3) . . ?
N12 C46 C47 121.3(3) . . ?
C47 C46 C45 124.3(3) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
O3 C9 O2 125.8(3) . . ?
O3 C9 C8 119.2(3) . . ?
O2 C9 C8 115.0(2) . . ?
N2 C10 C11 113.4(2) . . ?
N2 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N12 C50 C51 114.2(2) . . ?
N12 C50 C49 122.3(3) . . ?
C49 C50 C51 123.4(3) . . ?
C17 C16 C15 117.6(3) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
N10 C37 C36 115.9(3) . . ?
N10 C37 C38 120.9(3) . . ?
C38 C37 C36 123.2(3) . . ?
O10 C42 O9 125.6(3) . . ?
O10 C42 C41 119.3(3) . . ?
O9 C42 C41 115.0(3) . . ?
N8 C53 H53A 108.7 . . ?
N8 C53 H53B 108.7 . . ?
N8 C53 C52 114.1(3) . . ?
H53A C53 H53B 107.6 . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
C8 C7 H7A 121.2 . . ?
C8 C7 C6 117.7(3) . . ?
C6 C7 H7A 121.2 . . ?
N2 C2 C1 114.9(2) . . ?
N2 C2 H2A 108.5 . . ?
N2 C2 H2B 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N11 C52 C53 111.0(3) . . ?
N11 C52 H52A 109.4 . . ?
N11 C52 H52B 109.4 . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 H5 120.8 . . ?
N8 C54 C55 107.7(2) . . ?
N8 C54 H54A 110.2 . . ?
N8 C54 H54B 110.2 . . ?
C55 C54 H54A 110.2 . . ?
C55 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
N9 C36 H36A 109.3 . . ?
N9 C36 H36B 109.3 . . ?
C37 C36 N9 111.7(2) . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
C49 C48 H48 120.3 . . ?
C47 C48 C49 119.5(3) . . ?
C47 C48 H48 120.3 . . ?
N10 C41 C42 113.1(3) . . ?
N10 C41 C40 122.7(3) . . ?
C40 C41 C42 124.0(3) . . ?
N11 C44 H44A 109.3 . . ?
N11 C44 H44B 109.3 . . ?
N11 C44 C43 111.6(3) . . ?
H44A C44 H44B 108.0 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(3) . . ?
C48 C47 H47 120.3 . . ?
O7 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
O7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6A 120.1 . . ?
N9 C35 H35A 108.6 . . ?
N9 C35 H35B 108.6 . . ?
N9 C35 C34 114.6(3) . . ?
H35A C35 H35B 107.6 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
C41 C40 H40 120.9 . . ?
C41 C40 C39 118.1(4) . . ?
C39 C40 H40 120.9 . . ?
N8 C34 C35 112.7(3) . . ?
N8 C34 H34A 109.1 . . ?
N8 C34 H34B 109.1 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
N9 C43 C44 112.7(3) . . ?
N9 C43 H43A 109.0 . . ?
N9 C43 H43B 109.0 . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C40 C39 H39 120.3 . . ?
C38 C39 C40 119.3(4) . . ?
C38 C39 H39 120.3 . . ?
O14 C66 H66A 109.5 . . ?
O14 C66 H66B 109.5 . . ?
O14 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
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 O4 2.3055(19) . ?
Yb1 O1S 2.3134(19) . ?
Yb1 O1 2.3548(19) . ?
Yb1 O2 2.3893(19) . ?
Yb1 N4 2.632(2) . ?
Yb1 N2 2.599(2) . ?
Yb1 N1 2.547(2) . ?
Yb1 N3 2.467(2) . ?
Yb1 N5 2.456(2) . ?
Yb2 O11 2.323(2) . ?
Yb2 O8 2.3605(19) . ?
Yb2 O2S 2.326(2) . ?
Yb2 O9 2.384(2) . ?
Yb2 N11 2.649(3) . ?
Yb2 N12 2.473(3) . ?
Yb2 N8 2.513(3) . ?
Yb2 N10 2.477(3) . ?
Yb2 N9 2.601(3) . ?
O5 C18 1.263(3) . ?
O11 C51 1.274(4) . ?
O4 C18 1.258(3) . ?
O8 C55 1.252(3) . ?
O1 C22 1.244(3) . ?
O14 C65 1.425(4) . ?
O14 C66 1.430(4) . ?
O3 C9 1.251(3) . ?
O2 C9 1.259(3) . ?
O6 C29 1.253(3) . ?
O12 C51 1.236(4) . ?
O10 C42 1.248(4) . ?
O13 C59 1.249(3) . ?
O9 C42 1.258(4) . ?
N4 C11 1.501(4) . ?
N4 C19 1.484(4) . ?
N4 C12 1.493(4) . ?
N14 H14A 0.8600 . ?
N14 C58 1.394(3) . ?
N14 C59 1.360(4) . ?
O7 C32 1.408(4) . ?
O7 C33 1.422(4) . ?
N6 H6 0.8600 . ?
N6 C23 1.418(3) . ?
N6 C22 1.336(3) . ?
N13 H13 0.8600 . ?
N13 C56 1.422(4) . ?
N13 C55 1.329(3) . ?
N7 H7 0.8600 . ?
N7 C30 1.385(3) . ?
N7 C29 1.358(4) . ?
N2 C3 1.491(4) . ?
N2 C10 1.493(4) . ?
N2 C2 1.505(4) . ?
N11 C45 1.483(4) . ?
N11 C52 1.488(4) . ?
N11 C44 1.495(4) . ?
N12 C46 1.338(4) . ?
N12 C50 1.346(4) . ?
N1 C20 1.505(4) . ?
N1 C1 1.483(4) . ?
N1 C21 1.479(3) . ?
N3 C4 1.333(4) . ?
N3 C8 1.348(4) . ?
N5 C13 1.335(3) . ?
N5 C17 1.339(3) . ?
N8 C53 1.504(4) . ?
N8 C54 1.484(4) . ?
N8 C34 1.488(4) . ?
N10 C37 1.342(4) . ?
N10 C41 1.345(4) . ?
N9 C36 1.497(4) . ?
N9 C35 1.500(4) . ?
N9 C43 1.488(5) . ?
C61 C65 1.512(4) . ?
C61 C62 1.452(4) . ?
C61 C60 1.347(4) . ?
C26 C27 1.444(4) . ?
C26 C30 1.406(4) . ?
C26 C25 1.406(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.500(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.409(4) . ?
C24 C25 1.378(4) . ?
C58 C62 1.411(4) . ?
C58 C57 1.397(4) . ?
C59 C60 1.450(4) . ?
C4 C5 1.398(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.398(4) . ?
C31 C23 1.389(4) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C62 C63 1.408(4) . ?
C51 C50 1.511(4) . ?
C13 C14 1.378(4) . ?
C13 C12 1.515(4) . ?
C56 C64 1.408(4) . ?
C56 C57 1.388(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.357(4) . ?
C28 C29 1.444(4) . ?
C27 C32 1.500(4) . ?
C64 H64 0.9300 . ?
C64 C63 1.381(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.501(5) . ?
C57 H57 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.388(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.512(4) . ?
C55 C54 1.516(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C25 H25 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.541(4) . ?
C22 C21 1.520(4) . ?
C60 H60 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.387(4) . ?
C49 C48 1.382(5) . ?
C18 C17 1.512(4) . ?
C17 C16 1.388(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.500(5) . ?
C8 C9 1.514(4) . ?
C8 C7 1.373(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C46 C47 1.392(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 H16 0.9300 . ?
C37 C36 1.482(5) . ?
C37 C38 1.398(5) . ?
C42 C41 1.509(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.510(5) . ?
C7 H7A 0.9300 . ?
C7 C6 1.390(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.385(5) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C48 H48 0.9300 . ?
C48 C47 1.378(5) . ?
C41 C40 1.373(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.507(5) . ?
C47 H47 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C6 H6A 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.534(4) . ?
C40 H40 0.9300 . ?
C40 C39 1.399(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C38 1.373(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C38 H38 0.9300 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.430 0.000 1001.8 374.5 37.5(H20)
